LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 1.5953 1.5953 1.5953 Created orthogonal box = (0 0 0) to (1.95384 1.12805 53.4207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.60511 2.25609 2.76314 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 = 6.13377 ghost atom cutoff = 6.13377 binsize = 3.06689, bins = 1 1 18 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 4.923 | 4.923 | 4.923 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.4547209 -3.4547209 4229.2747 -333.7944 -333.7944 13355.413 -3.4547209 0 100 -3.5083606 -3.5083606 -60.273143 61.206961 -111.11302 -130.91337 -3.5083606 0 200 -3.5084452 -3.5084452 -2.1563139 -4.2926098 -2.1091064 -0.067225289 -3.5084452 0 300 -3.5168602 -3.5168602 -121.65169 -3.4595584 -39.875622 -321.61989 -3.5168602 0 400 -3.5199292 -3.5199292 -49.141122 -56.3498 -53.689705 -37.383861 -3.5199292 0 500 -3.5208418 -3.5208418 -43.628861 -21.810386 -60.406105 -48.670092 -3.5208418 0 600 -3.5211199 -3.5211199 42.422854 -14.23366 42.220201 99.282021 -3.5211199 0 700 -3.5211895 -3.5211895 2.7969316 1.8909692 11.337008 -4.8371828 -3.5211895 0 800 -3.5212094 -3.5212094 -0.55869578 -0.99220111 -1.2299582 0.54607196 -3.5212094 0 900 -3.521213 -3.521213 -0.64626414 -2.7114739 -0.21236248 0.98504398 -3.521213 0 1000 -3.5212137 -3.5212137 -0.083776371 1.544653 -0.84204231 -0.95393982 -3.5212137 0 1100 -3.5212137 -3.5212137 0.10922687 0.0076082959 0.11809654 0.20197576 -3.5212137 0 1200 -3.5212137 -3.5212137 -0.0075226033 -0.0090411162 0.0026874361 -0.01621413 -3.5212137 0 1300 -3.5212137 -3.5212137 0.000793588 -0.0020960005 0.0021797419 0.0022970225 -3.5212137 0 1400 -3.5212137 -3.5212137 -0.00013096827 0.00070626954 0.00051882895 -0.0016180033 -3.5212137 0 1417 -3.5212137 -3.5212137 -3.5478207e-06 0.00035810206 -0.00024382939 -0.00012491613 -3.5212137 0 Loop time of 3.20864 on 1 procs for 1417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45472090469 -3.52121373729 -3.52121373729 Force two-norm initial, final = 1.44847 5.92551e-08 Force max component initial, final = 0.981458 2.63787e-08 Final line search alpha, max atom move = 0.5 1.31893e-08 Iterations, force evaluations = 1417 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6704 | 2.6704 | 2.6704 | 0.0 | 83.23 Neigh | 0.005091 | 0.005091 | 0.005091 | 0.0 | 0.16 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 4.08 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4018 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109674 ave 109674 max 109674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109674 Ave neighs/atom = 945.466 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 1417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417 -3.454329 -3.454329 4207.723 877.63237 -1509.9406 13255.477 -3.454329 0 1500 -3.5071567 -3.5071567 -22.927346 -49.034666 -96.428304 76.680933 -3.5071567 0 1600 -3.5143853 -3.5143853 33.608626 -225.41707 360.32017 -34.07722 -3.5143853 0 1700 -3.5203543 -3.5203543 -244.04999 42.523389 -818.26014 43.586781 -3.5203543 0 1800 -3.5214943 -3.5214943 -32.749371 -31.103882 -10.714826 -56.429404 -3.5214943 0 1900 -3.5219319 -3.5219319 -14.985815 -31.092159 -55.129994 41.264708 -3.5219319 0 2000 -3.5220034 -3.5220034 -4.2146212 11.30158 8.7818707 -32.727314 -3.5220034 0 2100 -3.5220087 -3.5220087 -2.685256 -7.478069 2.7773175 -3.3550165 -3.5220087 0 2200 -3.5220091 -3.5220091 0.03187876 -0.16187656 0.086110494 0.17140235 -3.5220091 0 2300 -3.5220091 -3.5220091 0.10083738 0.1398606 0.049300639 0.1133509 -3.5220091 0 2400 -3.5220091 -3.5220091 -0.025730573 -0.016859291 -0.039091893 -0.021240535 -3.5220091 0 2500 -3.5220091 -3.5220091 -0.0031706809 0.0014528024 0.0016205153 -0.01258536 -3.5220091 0 2600 -3.5220091 -3.5220091 -0.0050831632 -0.009608693 -0.0097930617 0.0041522651 -3.5220091 0 2700 -3.5220091 -3.5220091 0.00027056699 0.00029604582 0.00029808952 0.00021756564 -3.5220091 0 2800 -3.5220091 -3.5220091 -0.00032544992 -0.00018263574 -0.00018210492 -0.00061160909 -3.5220091 0 2824 -3.5220091 -3.5220091 1.6737761e-06 -5.2002981e-06 9.5065761e-06 7.1505026e-07 -3.5220091 0 Loop time of 3.20776 on 1 procs for 1407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45432901295 -3.52200912504 -3.52200912504 Force two-norm initial, final = 1.43781 1.05359e-08 Force max component initial, final = 0.974249 2.21103e-09 Final line search alpha, max atom move = 0.5 1.10552e-09 Iterations, force evaluations = 1407 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6561 | 2.6561 | 2.6561 | 0.0 | 82.80 Neigh | 0.004806 | 0.004806 | 0.004806 | 0.0 | 0.15 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 4.23 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4108 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11798 ave 11798 max 11798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109714 ave 109714 max 109714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109714 Ave neighs/atom = 945.81 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 2824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824 -3.5220091 -3.5220091 1.673788e-06 -5.2002874e-06 9.5066208e-06 7.1503063e-07 -3.5220091 0 2830 -3.5220091 -3.5220091 -5.5489906e-08 3.8485361e-06 1.9276646e-06 -5.9426704e-06 -3.5220091 0 Loop time of 0.0162251 on 1 procs for 6 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52200912504 -3.52200912504 -3.52200912504 Force two-norm initial, final = 8.81433e-09 2.78325e-09 Force max component initial, final = 2.21103e-09 6.14971e-10 Final line search alpha, max atom move = 0.5 3.07486e-10 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013625 | 0.013625 | 0.013625 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.06 Other | | 0.001928 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 2830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2830 -3.5216186 -3.5216186 26.110385 -132.34193 141.63259 69.040495 -3.5216186 0 2900 -3.5216271 -3.5216271 -0.3189075 -0.3715162 -0.53754759 -0.047658707 -3.5216271 0 3000 -3.5216271 -3.5216271 -0.00018208667 0.00024180701 -9.4593819e-05 -0.00069347321 -3.5216271 0 3100 -3.5216271 -3.5216271 -3.6369282e-07 -1.3808674e-06 4.0919267e-07 -1.194037e-07 -3.5216271 0 3200 -3.5216271 -3.5216271 -6.266709e-10 -5.911845e-09 -4.4127638e-09 8.4445962e-09 -3.5216271 0 3270 -3.5216271 -3.5216271 2.7912353e-10 -1.2489661e-09 4.5100732e-11 2.041236e-09 -3.5216271 0 Loop time of 1.00096 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52161860113 -3.52162709651 -3.52162709651 Force two-norm initial, final = 0.0156152 2.33679e-13 Force max component initial, final = 0.0104084 1.50005e-13 Final line search alpha, max atom move = 1 1.50005e-13 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83112 | 0.83112 | 0.83112 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 4.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.05 Other | | 0.1274 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3270 -3.520655 -3.520655 66.042343 -116.76312 142.89129 171.99886 -3.520655 0 3300 -3.5206914 -3.5206914 -15.610095 -17.09379 -9.9086976 -19.827797 -3.5206914 0 3400 -3.5206921 -3.5206921 -0.047115274 -0.20178161 -0.067425884 0.12786167 -3.5206921 0 3500 -3.5206921 -3.5206921 0.00014010556 0.00029764165 -0.00064837842 0.00077105346 -3.5206921 0 3600 -3.5206921 -3.5206921 7.4653238e-07 3.1669866e-07 1.6029107e-06 3.1998782e-07 -3.5206921 0 3643 -3.5206921 -3.5206921 2.6332983e-06 2.3088574e-06 3.7423865e-06 1.848651e-06 -3.5206921 0 Loop time of 0.838519 on 1 procs for 373 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5206550167 -3.52069208087 -3.52069208087 Force two-norm initial, final = 0.0209151 3.52408e-10 Force max component initial, final = 0.0126408 2.75032e-10 Final line search alpha, max atom move = 1 2.75032e-10 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69631 | 0.69631 | 0.69631 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034713 | 0.034713 | 0.034713 | 0.0 | 4.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.1069 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3643 -3.5194583 -3.5194583 87.481408 -94.658745 133.07933 224.02364 -3.5194583 0 3700 -3.5195166 -3.5195166 -1.4423481 -0.12328502 -2.1292463 -2.0745131 -3.5195166 0 3800 -3.5195166 -3.5195166 0.00862097 0.012549772 -0.0099263033 0.023239441 -3.5195166 0 3900 -3.5195166 -3.5195166 -0.00061573786 -0.0015388142 -0.0001188303 -0.00018956907 -3.5195166 0 3998 -3.5195166 -3.5195166 -3.4930908e-08 5.0312409e-08 -2.9712689e-07 1.4202176e-07 -3.5195166 0 Loop time of 0.807694 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51945826858 -3.51951661259 -3.51951661259 Force two-norm initial, final = 0.0238305 5.22069e-10 Force max component initial, final = 0.016467 9.79402e-11 Final line search alpha, max atom move = 0.5 4.89701e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67046 | 0.67046 | 0.67046 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033685 | 0.033685 | 0.033685 | 0.0 | 4.17 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.06 Other | | 0.1029 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3998 -3.5182814 -3.5182814 87.717656 -78.120094 111.09716 230.1759 -3.5182814 0 4000 -3.5182938 -3.5182938 46.571507 210.43691 29.159447 -99.881838 -3.5182938 0 4100 -3.51834 -3.51834 -0.82015719 -1.47809 0.80770284 -1.7900844 -3.51834 0 4200 -3.51834 -3.51834 -0.0050542988 0.0029040675 0.00058956117 -0.018656525 -3.51834 0 4300 -3.51834 -3.51834 -1.2534697e-05 5.6202841e-05 -4.2943432e-05 -5.08635e-05 -3.51834 0 4354 -3.51834 -3.51834 -3.8890162e-08 -9.2723882e-07 8.8244608e-07 -7.1877744e-08 -3.51834 0 Loop time of 0.784763 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51828140215 -3.51834002838 -3.51834002838 Force two-norm initial, final = 0.0232532 1.75417e-09 Force max component initial, final = 0.0169231 4.39954e-10 Final line search alpha, max atom move = 0.5 2.19977e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.652 | 0.652 | 0.652 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032821 | 0.032821 | 0.032821 | 0.0 | 4.18 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.09938 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4354 -3.5172661 -3.5172661 78.10527 -59.232917 93.83955 199.70918 -3.5172661 0 4400 -3.5173108 -3.5173108 4.211688 -6.6882621 12.46857 6.8547558 -3.5173108 0 4500 -3.517311 -3.517311 0.16665646 0.39868803 0.17733389 -0.076052527 -3.517311 0 4600 -3.517311 -3.517311 0.00093642637 0.0012867587 0.00059836496 0.0009241555 -3.517311 0 4700 -3.517311 -3.517311 0.0001695522 3.4617276e-05 0.00031533736 0.00015870197 -3.517311 0 4711 -3.517311 -3.517311 1.1172262e-06 7.138348e-07 1.4280518e-06 1.2097919e-06 -3.517311 0 Loop time of 0.79272 on 1 procs for 357 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51726607966 -3.51731095264 -3.51731095264 Force two-norm initial, final = 0.020006 2.99724e-09 Force max component initial, final = 0.0146865 7.58823e-10 Final line search alpha, max atom move = 0.5 3.79412e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65845 | 0.65845 | 0.65845 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03304 | 0.03304 | 0.03304 | 0.0 | 4.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.1006 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4711 -3.5164912 -3.5164912 57.125714 -42.254291 62.954297 150.67713 -3.5164912 0 4800 -3.5165175 -3.5165175 -0.022233549 0.89491162 0.13493063 -1.0965429 -3.5165175 0 4900 -3.5165175 -3.5165175 -0.0082017563 -0.043748263 -0.04588623 0.065029223 -3.5165175 0 5000 -3.5165175 -3.5165175 0.0014443977 0.0041300714 0.0049761152 -0.0047729936 -3.5165175 0 5100 -3.5165175 -3.5165175 0.00046088938 -0.00050803298 0.0014876334 0.00040306773 -3.5165175 0 5200 -3.5165175 -3.5165175 4.0321656e-05 -0.00022135293 0.0003987857 -5.6467794e-05 -3.5165175 0 5249 -3.5165175 -3.5165175 -3.6055114e-05 -9.9820984e-06 -4.0588999e-05 -5.7594244e-05 -3.5165175 0 Loop time of 1.24574 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5164912327 -3.51651747881 -3.51651747881 Force two-norm initial, final = 0.0149259 6.41054e-09 Force max component initial, final = 0.011083 4.2362e-09 Final line search alpha, max atom move = 1 4.2362e-09 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052171 | 0.052171 | 0.052171 | 0.0 | 4.19 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.06 Other | | 0.1606 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5249 -3.5159983 -3.5159983 37.305611 -24.447125 39.026714 97.337244 -3.5159983 0 5300 -3.5160093 -3.5160093 -0.011766673 0.14528717 0.43620792 -0.61679511 -3.5160093 0 5400 -3.5160093 -3.5160093 0.0027677721 0.0019126614 0.0034806729 0.0029099821 -3.5160093 0 5471 -3.5160093 -3.5160093 -0.00036436371 -0.00013519926 -0.00043467834 -0.00052321352 -3.5160093 0 Loop time of 0.529549 on 1 procs for 222 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51599834817 -3.51600929132 -3.51600929132 Force two-norm initial, final = 0.00953379 5.20883e-08 Force max component initial, final = 0.00716069 3.84901e-08 Final line search alpha, max atom move = 1 3.84901e-08 Iterations, force evaluations = 222 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43809 | 0.43809 | 0.43809 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 4.15 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.06 Other | | 0.0691 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5471 -3.5158065 -3.5158065 12.968055 -12.838036 14.3483 37.393902 -3.5158065 0 5500 -3.5158082 -3.5158082 1.2690816 2.7007684 0.72070633 0.38577016 -3.5158082 0 5600 -3.5158083 -3.5158083 -0.050236597 -0.072064821 -0.044829474 -0.033815495 -3.5158083 0 5615 -3.5158083 -3.5158083 -0.0014224662 -0.00085793458 -0.0015129611 -0.0018965028 -3.5158083 0 Loop time of 0.325785 on 1 procs for 144 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580654977 -3.51580825741 -3.51580825741 Force two-norm initial, final = 0.00373939 2.8639e-07 Force max component initial, final = 0.0027512 1.39531e-07 Final line search alpha, max atom move = 1 1.39531e-07 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27108 | 0.27108 | 0.27108 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 4.13 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.06 Other | | 0.04102 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5615 -3.5159217 -3.5159217 -7.6379754 5.1452322 -7.7891089 -20.270049 -3.5159217 0 5700 -3.5159221 -3.5159221 0.02064746 0.12779938 0.067328648 -0.13318565 -3.5159221 0 5800 -3.5159221 -3.5159221 3.9030558e-06 1.0502857e-05 7.0498527e-06 -5.8435424e-06 -3.5159221 0 5900 -3.5159221 -3.5159221 1.5081538e-07 1.9807903e-07 2.2746991e-07 2.6897214e-08 -3.5159221 0 5934 -3.5159221 -3.5159221 2.682754e-10 1.842121e-09 -8.7870905e-10 -1.5858572e-10 -3.5159221 0 Loop time of 0.726305 on 1 procs for 319 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51592166195 -3.51592213815 -3.51592213815 Force two-norm initial, final = 0.00196626 3.84724e-13 Force max component initial, final = 0.00149139 1.35532e-13 Final line search alpha, max atom move = 1 1.35532e-13 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60465 | 0.60465 | 0.60465 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 4.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.09149 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5934 -3.5163382 -3.5163382 -28.918538 20.024769 -30.11684 -76.663544 -3.5163382 0 6000 -3.5163453 -3.5163453 -0.33181884 -0.82419097 -0.12641353 -0.044852031 -3.5163453 0 6100 -3.5163453 -3.5163453 -0.062053139 -0.075710668 -0.012769814 -0.097678936 -3.5163453 0 6200 -3.5163453 -3.5163453 -0.0031406522 0.0021847962 -0.0069285355 -0.0046782173 -3.5163453 0 6290 -3.5163453 -3.5163453 1.5895035e-06 2.9146445e-06 -2.1459822e-06 3.999848e-06 -3.5163453 0 Loop time of 0.796246 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51633818746 -3.51634532292 -3.51634532292 Force two-norm initial, final = 0.00749519 3.88478e-08 Force max component initial, final = 0.00564048 9.34266e-09 Final line search alpha, max atom move = 0.5 4.67133e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66284 | 0.66284 | 0.66284 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 4.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.09991 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 6290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6290 -3.5170452 -3.5170452 -46.980173 38.900751 -52.065873 -127.7754 -3.5170452 0 6300 -3.5170625 -3.5170625 39.471738 32.521786 62.226429 23.667 -3.5170625 0 6400 -3.5170653 -3.5170653 0.27709257 0.38291677 0.51742794 -0.069066996 -3.5170653 0 6500 -3.5170653 -3.5170653 0.00019191116 -0.00039894955 0.0021995124 -0.0012248294 -3.5170653 0 6551 -3.5170653 -3.5170653 1.7092362e-05 -6.2410805e-05 0.00010008859 1.3599299e-05 -3.5170653 0 Loop time of 0.612012 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51704515817 -3.51706527396 -3.51706527396 Force two-norm initial, final = 0.0126433 2.12428e-08 Force max component initial, final = 0.00940018 7.36252e-09 Final line search alpha, max atom move = 1 7.36252e-09 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50825 | 0.50825 | 0.50825 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 4.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.05 Other | | 0.07799 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 6551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6551 -3.5180034 -3.5180034 -64.847041 50.40155 -73.577782 -171.36489 -3.5180034 0 6600 -3.5180398 -3.5180398 1.5095057 1.6581762 -2.5860509 5.4563918 -3.5180398 0 6700 -3.5180402 -3.5180402 -0.22729882 -0.20926434 -0.28074602 -0.1918861 -3.5180402 0 6800 -3.5180402 -3.5180402 0.000516966 0.0020487763 0.0034948705 -0.0039927488 -3.5180402 0 6900 -3.5180402 -3.5180402 7.2386602e-05 3.6555446e-05 8.2407278e-05 9.8197082e-05 -3.5180402 0 6913 -3.5180402 -3.5180402 2.3646218e-07 -2.9471641e-06 4.2548418e-06 -5.9829121e-07 -3.5180402 0 Loop time of 0.82075 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51800337852 -3.51804019421 -3.51804019421 Force two-norm initial, final = 0.0170241 3.64856e-09 Force max component initial, final = 0.0126053 7.5693e-10 Final line search alpha, max atom move = 0.5 3.78465e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68227 | 0.68227 | 0.68227 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034227 | 0.034227 | 0.034227 | 0.0 | 4.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.1036 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 6913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -3.5191433 -3.5191433 -75.846163 67.006674 -94.252498 -200.29267 -3.5191433 0 7000 -3.5191947 -3.5191947 -0.47835673 -0.39963924 -0.04470799 -0.99072298 -3.5191947 0 7100 -3.5191947 -3.5191947 -0.0024343301 -0.0038392541 -0.0022068676 -0.0012568687 -3.5191947 0 7200 -3.5191947 -3.5191947 7.2826413e-06 7.566377e-05 1.3462942e-05 -6.7278788e-05 -3.5191947 0 7300 -3.5191947 -3.5191947 7.5383895e-07 1.1050129e-06 1.4404934e-06 -2.8398948e-07 -3.5191947 0 7391 -3.5191947 -3.5191947 -2.8678609e-08 -3.9974617e-08 -8.2867092e-08 3.6805881e-08 -3.5191947 0 Loop time of 1.08845 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51914327335 -3.51919467936 -3.51919467936 Force two-norm initial, final = 0.0202709 7.35996e-12 Force max component initial, final = 0.0147304 6.09356e-12 Final line search alpha, max atom move = 1 6.09356e-12 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90519 | 0.90519 | 0.90519 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 4.15 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.1373 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7391 -3.5203442 -3.5203442 -81.471563 83.280593 -113.30774 -214.38754 -3.5203442 0 7400 -3.5203914 -3.5203914 -34.58074 -20.937025 -46.73028 -36.074915 -3.5203914 0 7500 -3.5204013 -3.5204013 0.13113129 -0.17115668 0.52317822 0.041372347 -3.5204013 0 7563 -3.5204013 -3.5204013 -0.00016382803 0.0020924474 2.4018122e-05 -0.0026079496 -3.5204013 0 Loop time of 0.386343 on 1 procs for 172 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52034423838 -3.52040128672 -3.52040128672 Force two-norm initial, final = 0.0220777 2.67747e-07 Force max component initial, final = 0.0157636 1.9177e-07 Final line search alpha, max atom move = 1 1.9177e-07 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32114 | 0.32114 | 0.32114 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 4.16 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.06 Other | | 0.04886 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7563 -3.5214049 -3.5214049 -68.584178 102.27803 -128.76388 -179.26668 -3.5214049 0 7600 -3.5214471 -3.5214471 11.444197 8.0090044 -3.6757379 29.999325 -3.5214471 0 7700 -3.521448 -3.521448 0.28686732 0.029748778 0.28658778 0.54426538 -3.521448 0 7800 -3.521448 -3.521448 0.00010847265 -0.00042477444 0.00071966968 3.0522698e-05 -3.521448 0 7892 -3.521448 -3.521448 -4.6438911e-08 -1.4924407e-06 7.4467944e-06 -6.0936705e-06 -3.521448 0 Loop time of 0.751733 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52140486773 -3.5214480471 -3.5214480471 Force two-norm initial, final = 0.0204901 7.78115e-10 Force max component initial, final = 0.0131782 5.47424e-10 Final line search alpha, max atom move = 1 5.47424e-10 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031029 | 0.031029 | 0.031029 | 0.0 | 4.13 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.06 Other | | 0.09405 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7892 -3.522028 -3.522028 -38.853113 122.94704 -136.60206 -102.90432 -3.522028 0 7900 -3.5220416 -3.5220416 -3.5713554 -20.226517 -8.3649618 17.877413 -3.5220416 0 8000 -3.522044 -3.522044 -0.223686 -0.5985958 -0.57218705 0.49972484 -3.522044 0 8100 -3.5220441 -3.5220441 0.0051548993 0.0040909861 0.0041583453 0.0072153665 -3.5220441 0 8200 -3.5220441 -3.5220441 -0.0002080207 -0.00040057883 -3.8993425e-07 -0.00022309333 -3.5220441 0 8300 -3.5220441 -3.5220441 -1.1393134e-06 -8.1626348e-07 -4.1997688e-07 -2.1816998e-06 -3.5220441 0 8400 -3.5220441 -3.5220441 -8.8614793e-09 -1.2266888e-07 -1.2834838e-07 2.2443283e-07 -3.5220441 0 8500 -3.5220441 -3.5220441 5.7645965e-08 4.1711976e-08 8.9596542e-08 4.1629378e-08 -3.5220441 0 8600 -3.5220441 -3.5220441 -5.767782e-11 -3.100953e-09 -3.9063083e-09 6.8342278e-09 -3.5220441 0 8609 -3.5220441 -3.5220441 -8.7634674e-11 6.8973809e-10 3.0163999e-11 -9.8280611e-10 -3.5220441 0 Loop time of 1.69286 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52202802918 -3.52204405147 -3.52204405147 Force two-norm initial, final = 0.0165241 1.75311e-13 Force max component initial, final = 0.01004 7.22369e-14 Final line search alpha, max atom move = 1 7.22369e-14 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069787 | 0.069787 | 0.069787 | 0.0 | 4.12 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.06 Other | | 0.215 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 8609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8609 -3.5218738 -3.5218738 11.328298 137.95393 -134.26507 30.296033 -3.5218738 0 8700 -3.5218777 -3.5218777 0.005758038 -0.035875311 0.15014862 -0.09699919 -3.5218777 0 8800 -3.5218777 -3.5218777 -0.00044751566 -0.0010076803 -0.00024967585 -8.5190835e-05 -3.5218777 0 8900 -3.5218777 -3.5218777 1.438203e-05 3.889376e-06 1.9109721e-05 2.0146992e-05 -3.5218777 0 8964 -3.5218777 -3.5218777 -3.5370675e-08 1.196389e-06 -8.3777067e-07 -4.6473038e-07 -3.5218777 0 Loop time of 0.795874 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5218738101 -3.52187765534 -3.52187765534 Force two-norm initial, final = 0.0144229 7.07773e-10 Force max component initial, final = 0.0101383 1.49691e-10 Final line search alpha, max atom move = 0.5 7.48453e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66318 | 0.66318 | 0.66318 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032733 | 0.032733 | 0.032733 | 0.0 | 4.11 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.05 Other | | 0.09944 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 8964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8964 -3.5206988 -3.5206988 78.159574 143.05178 -119.54182 210.96877 -3.5206988 0 9000 -3.5207523 -3.5207523 -7.9600406 -4.65113 3.1485362 -22.377528 -3.5207523 0 9100 -3.5207531 -3.5207531 -0.11442006 0.10053836 -0.006274399 -0.43752413 -3.5207531 0 9200 -3.5207531 -3.5207531 -0.00014060897 0.0025172438 0.0036597784 -0.0065988491 -3.5207531 0 9300 -3.5207531 -3.5207531 5.7989568e-05 0.00011898054 0.00018921167 -0.00013422351 -3.5207531 0 9320 -3.5207531 -3.5207531 1.6760021e-08 -7.3933778e-05 6.500833e-05 8.9757283e-06 -3.5207531 0 Loop time of 0.800915 on 1 procs for 356 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52069876107 -3.520753099 -3.520753099 Force two-norm initial, final = 0.0238583 1.53119e-08 Force max component initial, final = 0.0155047 5.43361e-09 Final line search alpha, max atom move = 0.5 2.71681e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66632 | 0.66632 | 0.66632 | 0.0 | 83.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 4.14 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.06 Other | | 0.1009 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 9320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9320 -3.5185361 -3.5185361 147.83494 134.40316 -94.488051 403.58971 -3.5185361 0 9400 -3.5187158 -3.5187158 -3.4302655 -3.9563929 -5.5513517 -0.78305198 -3.5187158 0 9500 -3.5187164 -3.5187164 -0.40013074 -0.24938137 -0.34989505 -0.6011158 -3.5187164 0 9600 -3.5187164 -3.5187164 -0.10520812 -0.15092901 -0.098467798 -0.06622757 -3.5187164 0 9700 -3.5187164 -3.5187164 0.0048002533 0.010371999 -0.0059282085 0.0099569691 -3.5187164 0 9800 -3.5187164 -3.5187164 0.00010526499 -3.5925453e-05 6.6537491e-05 0.00028518293 -3.5187164 0 9900 -3.5187164 -3.5187164 4.0603156e-08 3.3088527e-08 4.7436552e-08 4.1284388e-08 -3.5187164 0 9933 -3.5187164 -3.5187164 -1.5676217e-08 -1.7966402e-08 -1.0997912e-08 -1.8064336e-08 -3.5187164 0 Loop time of 1.3985 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.518536137 -3.51871643395 -3.51871643395 Force two-norm initial, final = 0.0391874 4.84045e-12 Force max component initial, final = 0.0296666 1.32771e-12 Final line search alpha, max atom move = 1 1.32771e-12 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 4.13 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1773 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109514 ave 109514 max 109514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109514 Ave neighs/atom = 944.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 9933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9933 -3.5157088 -3.5157088 203.51701 109.18416 -67.189459 568.55634 -3.5157088 0 10000 -3.5160363 -3.5160363 -8.1043848 -21.804073 -4.7852252 2.2761435 -3.5160363 0 10100 -3.5160366 -3.5160366 -0.1170337 0.019471624 0.20394666 -0.57451937 -3.5160366 0 10200 -3.5160366 -3.5160366 -0.005327648 0.0022160108 -0.021195959 0.0029970036 -3.5160366 0 10300 -3.5160366 -3.5160366 0.00037360431 0.00020587014 -3.340905e-05 0.00094835183 -3.5160366 0 10400 -3.5160366 -3.5160366 1.1196611e-06 9.2602173e-08 -4.9018666e-07 3.7565677e-06 -3.5160366 0 10500 -3.5160366 -3.5160366 2.3036821e-08 2.2313518e-08 3.8816776e-08 7.9801681e-09 -3.5160366 0 10592 -3.5160366 -3.5160366 -1.7467381e-10 -4.563409e-10 -2.1651019e-10 1.4882965e-10 -3.5160366 0 Loop time of 1.51868 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 = -3.51570881008 -3.51603663362 -3.51603663362 Force two-norm initial, final = 0.0529178 9.75429e-14 Force max component initial, final = 0.0418081 3.35749e-14 Final line search alpha, max atom move = 1 3.35749e-14 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2621 | 1.2621 | 1.2621 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06248 | 0.06248 | 0.06248 | 0.0 | 4.11 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.193 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 10592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10592 -3.5126347 -3.5126347 228.64624 75.475874 -43.968489 654.43134 -3.5126347 0 10600 -3.5129791 -3.5129791 -30.147999 -162.305 7.3714196 64.489583 -3.5129791 0 10700 -3.5130555 -3.5130555 -0.77421877 -2.9864002 -3.2830677 3.9468116 -3.5130555 0 10800 -3.5130556 -3.5130556 0.021896896 0.042870222 0.51025536 -0.48743489 -3.5130556 0 10900 -3.5130556 -3.5130556 -0.0019293456 -0.0066457327 -0.019636556 0.020494252 -3.5130556 0 11000 -3.5130556 -3.5130556 -0.0030919596 -0.0020988595 -0.0043284256 -0.0028485936 -3.5130556 0 11100 -3.5130556 -3.5130556 -0.001282328 -0.0019238628 -0.00093499311 -0.00098812804 -3.5130556 0 11200 -3.5130556 -3.5130556 -0.00034543892 -0.0006011519 1.1241997e-05 -0.00044640685 -3.5130556 0 11300 -3.5130556 -3.5130556 9.8457802e-05 9.4004722e-05 8.8952664e-05 0.00011241602 -3.5130556 0 11352 -3.5130556 -3.5130556 -1.3251171e-06 8.2089575e-06 -7.9460983e-06 -4.2382105e-06 -3.5130556 0 Loop time of 1.75025 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5126346943 -3.51305560936 -3.51305560936 Force two-norm initial, final = 0.0602321 2.23021e-09 Force max component initial, final = 0.0481475 6.04371e-10 Final line search alpha, max atom move = 0.5 3.02186e-10 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072583 | 0.072583 | 0.072583 | 0.0 | 4.15 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.06 Other | | 0.2231 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 11352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11352 -3.5096192 -3.5096192 235.93302 46.676731 -25.756513 686.87883 -3.5096192 0 11400 -3.5100606 -3.5100606 1.0319833 14.300395 -2.9234094 -8.281036 -3.5100606 0 11500 -3.5100643 -3.5100643 0.27082064 0.76050201 0.74616171 -0.69420179 -3.5100643 0 11600 -3.5100643 -3.5100643 0.12323042 0.1192094 0.16711662 0.083365254 -3.5100643 0 11700 -3.5100643 -3.5100643 0.004913292 -0.0063572303 0.0095490242 0.011548082 -3.5100643 0 11714 -3.5100643 -3.5100643 -7.3523848e-05 -0.00015944186 -3.7091962e-05 -2.403772e-05 -3.5100643 0 Loop time of 0.815191 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50961917608 -3.51006433348 -3.51006433348 Force two-norm initial, final = 0.0625342 4.49876e-07 Force max component initial, final = 0.0505652 9.23934e-08 Final line search alpha, max atom move = 0.5 4.61967e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67735 | 0.67735 | 0.67735 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 4.17 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.1033 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 11714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11714 -3.5068331 -3.5068331 220.617 13.478363 -14.493391 662.86603 -3.5068331 0 11800 -3.5072434 -3.5072434 2.4929244 2.8644187 0.76929642 3.845058 -3.5072434 0 11900 -3.5072435 -3.5072435 0.0083999515 0.022050796 0.0097803797 -0.0066313212 -3.5072435 0 12000 -3.5072435 -3.5072435 -3.8578789e-05 -4.5955987e-05 -4.4207565e-05 -2.5572816e-05 -3.5072435 0 12076 -3.5072435 -3.5072435 1.3954283e-07 -1.9776854e-07 -1.3110438e-06 1.9274409e-06 -3.5072435 0 Loop time of 0.808336 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50683314513 -3.50724352614 -3.50724352614 Force two-norm initial, final = 0.060052 5.22651e-10 Force max component initial, final = 0.0488288 1.41973e-10 Final line search alpha, max atom move = 0.5 7.09865e-11 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6727 | 0.6727 | 0.6727 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033458 | 0.033458 | 0.033458 | 0.0 | 4.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.1016 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12076 -3.5043422 -3.5043422 202.20649 -2.4489843 -7.1864186 616.25488 -3.5043422 0 12100 -3.5046749 -3.5046749 -2.2789043 -32.771586 3.3301975 22.604676 -3.5046749 0 12200 -3.504693 -3.504693 -1.3003158 -1.6741541 -1.2856324 -0.94116073 -3.504693 0 12300 -3.504693 -3.504693 -0.010791694 -0.019369413 -0.01437255 0.0013668821 -3.504693 0 12400 -3.504693 -3.504693 -2.0967853e-05 -7.0748031e-05 -4.5628592e-05 5.3473065e-05 -3.504693 0 12440 -3.504693 -3.504693 1.653401e-08 2.0503298e-07 -4.76241e-08 -1.0780685e-07 -3.504693 0 Loop time of 0.833491 on 1 procs for 364 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50434215287 -3.50469300194 -3.50469300194 Force two-norm initial, final = 0.0554924 9.76129e-10 Force max component initial, final = 0.0454239 1.82906e-10 Final line search alpha, max atom move = 0.5 9.14532e-11 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6932 | 0.6932 | 0.6932 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034348 | 0.034348 | 0.034348 | 0.0 | 4.12 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.05 Other | | 0.1054 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12440 -3.5021741 -3.5021741 179.94519 -13.330446 -2.9292379 556.09526 -3.5021741 0 12500 -3.5024556 -3.5024556 -4.1696029 -3.0328613 -1.7164457 -7.7595016 -3.5024556 0 12600 -3.5024561 -3.5024561 -0.3608534 -0.13449447 -0.27959166 -0.66847405 -3.5024561 0 12700 -3.5024561 -3.5024561 -0.0069589742 -0.0050930391 -0.010467235 -0.0053166481 -3.5024561 0 12795 -3.5024561 -3.5024561 -2.4118105e-06 -0.00015633192 0.00010357238 4.5524117e-05 -3.5024561 0 Loop time of 0.815756 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5021740655 -3.50245608522 -3.50245608522 Force two-norm initial, final = 0.049733 6.23089e-08 Force max component initial, final = 0.0410145 1.18228e-08 Final line search alpha, max atom move = 0.5 5.9114e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67846 | 0.67846 | 0.67846 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033632 | 0.033632 | 0.033632 | 0.0 | 4.12 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.1031 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12795 -3.500326 -3.500326 154.146 -18.893301 -0.55752242 481.88883 -3.500326 0 12800 -3.5004791 -3.5004791 -20.887321 -2.4118665 13.444129 -73.694227 -3.5004791 0 12900 -3.5005401 -3.5005401 -0.15889307 -0.014716716 -0.14005313 -0.32190936 -3.5005401 0 13000 -3.5005401 -3.5005401 -0.0058493068 0.0034326657 -0.014367415 -0.0066131716 -3.5005401 0 13083 -3.5005401 -3.5005401 0.00048207509 0.00026912356 0.0009770204 0.00020008132 -3.5005401 0 Loop time of 0.676952 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50032598253 -3.50054010349 -3.50054010349 Force two-norm initial, final = 0.0429898 7.77812e-08 Force max component initial, final = 0.0355614 7.21323e-08 Final line search alpha, max atom move = 1 7.21323e-08 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56137 | 0.56137 | 0.56137 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028281 | 0.028281 | 0.028281 | 0.0 | 4.18 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.06 Other | | 0.08684 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -3.4987788 -3.4987788 128.08719 -23.116298 0.67294402 406.70492 -3.4987788 0 13100 -3.4989191 -3.4989191 5.9472176 29.118448 -42.379395 31.1026 -3.4989191 0 13200 -3.4989334 -3.4989334 -0.2320228 -0.34075324 -0.23504649 -0.12026866 -3.4989334 0 13300 -3.4989334 -3.4989334 -0.0007078076 0.00023847344 -0.00086921497 -0.0014926813 -3.4989334 0 13400 -3.4989334 -3.4989334 6.8639763e-07 6.2172215e-06 -1.4373131e-07 -4.0142972e-06 -3.4989334 0 13439 -3.4989334 -3.4989334 -1.7078686e-10 -1.9662446e-09 -1.8236608e-09 3.2775447e-09 -3.4989334 0 Loop time of 0.831141 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49877879565 -3.49893336399 -3.49893336399 Force two-norm initial, final = 0.0362153 2.10249e-11 Force max component initial, final = 0.0300282 4.45476e-12 Final line search alpha, max atom move = 0.5 2.22738e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 4.17 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.1067 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13439 -3.4975147 -3.4975147 102.768 -25.786863 0.85982372 333.23105 -3.4975147 0 13500 -3.4976199 -3.4976199 0.33358773 -2.1564916 6.2794836 -3.1222289 -3.4976199 0 13600 -3.4976201 -3.4976201 -0.018579049 0.0039957921 -0.00010419779 -0.059628742 -3.4976201 0 13651 -3.4976201 -3.4976201 -0.00060956688 -0.0022456193 -0.00099858372 0.0014155024 -3.4976201 0 Loop time of 0.470562 on 1 procs for 212 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49751470622 -3.49762011206 -3.49762011206 Force two-norm initial, final = 0.0296376 3.70385e-07 Force max component initial, final = 0.024614 1.65938e-07 Final line search alpha, max atom move = 1 1.65938e-07 Iterations, force evaluations = 212 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39164 | 0.39164 | 0.39164 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 4.15 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.06 Other | | 0.05905 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13651 -3.4965198 -3.4965198 79.454827 -23.877385 -0.61304186 262.85491 -3.4965198 0 13700 -3.4965855 -3.4965855 -1.3624832 2.3115915 10.593376 -16.992417 -3.4965855 0 13800 -3.4965863 -3.4965863 0.11175081 1.079926 0.14130423 -0.88597782 -3.4965863 0 13900 -3.4965863 -3.4965863 0.0055867147 0.025325463 0.025151315 -0.033716634 -3.4965863 0 14000 -3.4965863 -3.4965863 7.36518e-05 0.00015482863 0.00047424044 -0.00040811367 -3.4965863 0 14006 -3.4965863 -3.4965863 1.8752649e-06 -2.5634873e-05 6.348597e-05 -3.2225302e-05 -3.4965863 0 Loop time of 0.847638 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49651984476 -3.496586275 -3.496586275 Force two-norm initial, final = 0.0233474 5.27859e-08 Force max component initial, final = 0.0194228 1.12329e-08 Final line search alpha, max atom move = 0.5 5.61647e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70288 | 0.70288 | 0.70288 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035118 | 0.035118 | 0.035118 | 0.0 | 4.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.109 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14006 -3.4957771 -3.4957771 61.359574 -15.010336 2.2183589 196.8707 -3.4957771 0 14100 -3.4958147 -3.4958147 -0.61586245 -0.81720219 -0.94031981 -0.090065346 -3.4958147 0 14200 -3.4958147 -3.4958147 0.0042533803 -0.0038760201 0.0046899785 0.011946182 -3.4958147 0 14300 -3.4958147 -3.4958147 0.00013502741 0.0001523137 0.00020778921 4.4979311e-05 -3.4958147 0 14400 -3.4958147 -3.4958147 2.0923076e-08 -1.1224415e-06 8.8555426e-07 2.9965648e-07 -3.4958147 0 14432 -3.4958147 -3.4958147 -2.1912723e-08 -7.854433e-08 -4.8316039e-08 6.1122199e-08 -3.4958147 0 Loop time of 0.980087 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49577706271 -3.49581472192 -3.49581472192 Force two-norm initial, final = 0.017424 1.28929e-11 Force max component initial, final = 0.0145513 5.80684e-12 Final line search alpha, max atom move = 1 5.80684e-12 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81396 | 0.81396 | 0.81396 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040715 | 0.040715 | 0.040715 | 0.0 | 4.15 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.1247 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14432 -3.4952785 -3.4952785 38.523285 -13.381633 0.4968555 128.45463 -3.4952785 0 14500 -3.4952953 -3.4952953 0.31172126 0.19477589 0.42546308 0.31492481 -3.4952953 0 14598 -3.4952953 -3.4952953 0.00010682757 0.00057817342 0.00045217663 -0.00070986736 -3.4952953 0 Loop time of 0.386223 on 1 procs for 166 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49527849734 -3.49529534377 -3.49529534377 Force two-norm initial, final = 0.0114537 1.5043e-07 Force max component initial, final = 0.0094966 5.24803e-08 Final line search alpha, max atom move = 0.5 2.62402e-08 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32081 | 0.32081 | 0.32081 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 4.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.06 Other | | 0.04921 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14598 -3.4950153 -3.4950153 21.263237 -6.2190248 0.52130984 69.487427 -3.4950153 0 14600 -3.4950162 -3.4950162 26.947341 56.777387 49.518292 -25.453655 -3.4950162 0 14700 -3.4950201 -3.4950201 -0.020315688 -0.038538868 -0.050733322 0.028325125 -3.4950201 0 14800 -3.4950201 -3.4950201 -0.00038230669 -0.0013214896 -0.00021854384 0.00039311336 -3.4950201 0 14900 -3.4950201 -3.4950201 -5.7796921e-05 -9.7592146e-05 -3.596781e-05 -3.9830808e-05 -3.4950201 0 14954 -3.4950201 -3.4950201 1.4253308e-08 3.3137929e-08 -1.4318887e-10 9.7651836e-09 -3.4950201 0 Loop time of 0.809893 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49501527511 -3.49502012375 -3.49502012375 Force two-norm initial, final = 0.00614143 8.97155e-11 Force max component initial, final = 0.00513793 1.7733e-11 Final line search alpha, max atom move = 0.5 8.86649e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6739 | 0.6739 | 0.6739 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033483 | 0.033483 | 0.033483 | 0.0 | 4.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.06 Other | | 0.1019 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14954 -3.494983 -3.494983 4.3557785 2.5015064 0.27786969 10.287959 -3.494983 0 15000 -3.4949831 -3.4949831 0.0021443549 -0.2287169 -0.17856649 0.41371646 -3.4949831 0 15100 -3.4949831 -3.4949831 0.010797521 0.013886119 0.0095984523 0.0089079913 -3.4949831 0 15200 -3.4949831 -3.4949831 -4.6503763e-06 8.3515565e-06 1.6348634e-06 -2.3937549e-05 -3.4949831 0 15300 -3.4949831 -3.4949831 -5.9994698e-08 -8.7922985e-08 -7.3405203e-08 -1.8655906e-08 -3.4949831 0 15310 -3.4949831 -3.4949831 9.9266631e-10 3.9348042e-09 2.5541541e-09 -3.5109594e-09 -3.4949831 0 Loop time of 0.816819 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49498299001 -3.49498308856 -3.49498308856 Force two-norm initial, final = 0.000905317 1.48022e-12 Force max component initial, final = 0.000760758 3.60083e-13 Final line search alpha, max atom move = 1 3.60083e-13 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67739 | 0.67739 | 0.67739 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033972 | 0.033972 | 0.033972 | 0.0 | 4.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.06 Other | | 0.1049 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 15310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15310 -3.4951807 -3.4951807 -18.193414 2.4802863 -5.454159 -51.60637 -3.4951807 0 15400 -3.4951834 -3.4951834 0.042637214 0.050978756 0.11181944 -0.034886555 -3.4951834 0 15500 -3.4951834 -3.4951834 -6.1084931e-05 -0.00010496902 5.1581517e-05 -0.00012986729 -3.4951834 0 Loop time of 0.440301 on 1 procs for 190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49518071776 -3.49518338946 -3.49518338946 Force two-norm initial, final = 0.00452669 2.32526e-08 Force max component initial, final = 0.00381617 9.60328e-09 Final line search alpha, max atom move = 0.5 4.80164e-09 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36455 | 0.36455 | 0.36455 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 4.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.06 Other | | 0.0568 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 15500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15500 -3.495613 -3.495613 -30.845417 10.461846 0.36713185 -103.36523 -3.495613 0 15600 -3.4956248 -3.4956248 -0.076433182 -0.057933267 -0.11113693 -0.060229347 -3.4956248 0 15700 -3.4956248 -3.4956248 -1.5310397e-06 -0.00012287374 0.00012344076 -5.1601354e-06 -3.4956248 0 15800 -3.4956248 -3.4956248 1.247055e-06 2.5351353e-06 1.0388284e-06 1.672012e-07 -3.4956248 0 15900 -3.4956248 -3.4956248 -3.861706e-09 4.6270792e-09 2.1940695e-09 -1.8406267e-08 -3.4956248 0 15921 -3.4956248 -3.4956248 9.7843048e-12 2.3675256e-10 -7.9419525e-10 5.867956e-10 -3.4956248 0 Loop time of 0.959982 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 = -3.49561300315 -3.49562482322 -3.49562482322 Force two-norm initial, final = 0.00922187 1.51141e-13 Force max component initial, final = 0.00764309 5.87182e-14 Final line search alpha, max atom move = 1 5.87182e-14 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7954 | 0.7954 | 0.7954 | 0.0 | 82.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040448 | 0.040448 | 0.040448 | 0.0 | 4.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.06 Other | | 0.1234 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 15921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15921 -3.4962882 -3.4962882 -51.104632 12.064165 -2.0441387 -163.33392 -3.4962882 0 16000 -3.4963171 -3.4963171 -0.3839333 0.54753712 -0.66669595 -1.0326411 -3.4963171 0 16100 -3.4963171 -3.4963171 -0.013877435 -0.039675779 0.085306966 -0.087263492 -3.4963171 0 16148 -3.4963171 -3.4963171 0.00036096438 0.0061438508 -0.0033583547 -0.001702603 -3.4963171 0 Loop time of 0.520906 on 1 procs for 227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49628821435 -3.49631707686 -3.49631707686 Force two-norm initial, final = 0.0144306 6.46625e-07 Force max component initial, final = 0.0120758 4.54137e-07 Final line search alpha, max atom move = 1 4.54137e-07 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43191 | 0.43191 | 0.43191 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 4.19 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.06 Other | | 0.06684 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108762 ave 108762 max 108762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108762 Ave neighs/atom = 937.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16148 -3.4972145 -3.4972145 -67.090351 17.021698 0.36222065 -218.65497 -3.4972145 0 16200 -3.4972672 -3.4972672 1.648701 0.8512761 0.23986254 3.8549644 -3.4972672 0 16300 -3.4972673 -3.4972673 0.0081816558 -0.0030418825 0.025882874 0.0017039758 -3.4972673 0 16400 -3.4972673 -3.4972673 0.00022709231 0.00020918181 7.0898186e-05 0.00040119695 -3.4972673 0 16500 -3.4972673 -3.4972673 5.7570876e-08 1.9302394e-07 1.8757048e-07 -2.0788179e-07 -3.4972673 0 16505 -3.4972673 -3.4972673 -1.3983791e-07 -1.2339812e-07 -1.6116216e-07 -1.3495346e-07 -3.4972673 0 Loop time of 0.777363 on 1 procs for 357 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49721451976 -3.49726733155 -3.49726733155 Force two-norm initial, final = 0.0193464 2.9786e-11 Force max component initial, final = 0.0161626 1.19099e-11 Final line search alpha, max atom move = 0.5 5.95496e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64608 | 0.64608 | 0.64608 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032646 | 0.032646 | 0.032646 | 0.0 | 4.20 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06 Other | | 0.09801 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16505 -3.4984053 -3.4984053 -85.535495 18.448881 -1.2378537 -273.81751 -3.4984053 0 16600 -3.4984898 -3.4984898 4.0084201 3.14295 8.9171219 -0.034811708 -3.4984898 0 16700 -3.49849 -3.49849 0.14768224 0.13300839 0.31081206 -0.0007737262 -3.49849 0 16800 -3.49849 -3.49849 -0.0044386745 -0.0074939737 0.0056624343 -0.011484484 -3.49849 0 16900 -3.49849 -3.49849 0.00011871039 -3.5388515e-05 0.00027762124 0.00011389846 -3.49849 0 17000 -3.49849 -3.49849 4.0048661e-07 -7.1630193e-07 1.1754873e-06 7.4227442e-07 -3.49849 0 17100 -3.49849 -3.49849 -9.5452583e-10 -9.5411697e-10 -1.0842762e-09 -8.2518435e-10 -3.49849 0 17142 -3.49849 -3.49849 1.4085623e-10 8.5730837e-11 2.7334476e-11 3.0950339e-10 -3.49849 0 Loop time of 1.4764 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49840534209 -3.49848997886 -3.49848997886 Force two-norm initial, final = 0.0242561 7.52935e-14 Force max component initial, final = 0.0202347 2.28717e-14 Final line search alpha, max atom move = 1 2.28717e-14 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061907 | 0.061907 | 0.061907 | 0.0 | 4.19 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.1908 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 17142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17142 -3.4998779 -3.4998779 -101.88761 21.002623 0.36068616 -327.02614 -3.4998779 0 17200 -3.5000014 -3.5000014 -2.412023 -0.81405634 -8.5509478 2.1289351 -3.5000014 0 17300 -3.5000017 -3.5000017 -0.34147226 -0.36560232 -0.30940154 -0.34941291 -3.5000017 0 17400 -3.5000017 -3.5000017 -0.0070189028 -0.014406815 -0.023262476 0.016612583 -3.5000017 0 17498 -3.5000017 -3.5000017 8.492644e-07 1.094248e-05 3.0479324e-05 -3.8874011e-05 -3.5000017 0 Loop time of 0.809674 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49987791784 -3.50000174639 -3.50000174639 Force two-norm initial, final = 0.0290491 4.7259e-08 Force max component initial, final = 0.0241584 9.42956e-09 Final line search alpha, max atom move = 0.5 4.71478e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67064 | 0.67064 | 0.67064 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 4.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.06 Other | | 0.1042 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 17498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17498 -3.5016474 -3.5016474 -121.38485 17.070364 -0.32348819 -380.90143 -3.5016474 0 17500 -3.501678 -3.501678 -221.75255 -368.08953 -350.07212 52.904014 -3.501678 0 17600 -3.5018188 -3.5018188 2.8541062 2.5701398 3.6121445 2.3800343 -3.5018188 0 17700 -3.5018188 -3.5018188 0.0030866933 -0.015684936 -0.0046923468 0.029637362 -3.5018188 0 17800 -3.5018188 -3.5018188 -0.0014508538 -0.0016930483 -0.001053182 -0.0016063311 -3.5018188 0 17900 -3.5018188 -3.5018188 6.8276416e-05 -0.00015757554 0.00016256183 0.00019984296 -3.5018188 0 18000 -3.5018188 -3.5018188 2.9810681e-07 4.5343749e-07 1.575965e-07 2.8328643e-07 -3.5018188 0 18068 -3.5018188 -3.5018188 1.5784513e-09 8.3376546e-10 1.6301729e-09 2.2714155e-09 -3.5018188 0 Loop time of 1.31004 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50164738942 -3.50181883369 -3.50181883369 Force two-norm initial, final = 0.0338761 3.22173e-13 Force max component initial, final = 0.0281269 1.67729e-13 Final line search alpha, max atom move = 1 1.67729e-13 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.086 | 1.086 | 1.086 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 4.16 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.1686 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 18068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18068 -3.5037267 -3.5037267 -139.88341 12.522485 -0.95037957 -431.22234 -3.5037267 0 18100 -3.5039448 -3.5039448 7.8724822 -3.7338551 52.72063 -25.369329 -3.5039448 0 18200 -3.5039522 -3.5039522 0.035955993 0.27792254 -0.049500929 -0.12055363 -3.5039522 0 18300 -3.5039522 -3.5039522 -0.0023093202 -0.0037119253 -0.0012815209 -0.0019345145 -3.5039522 0 18400 -3.5039522 -3.5039522 -3.4518299e-06 -6.8286279e-06 -3.9377321e-05 3.5850459e-05 -3.5039522 0 18500 -3.5039522 -3.5039522 1.4317258e-07 1.3019404e-07 1.6842061e-07 1.3090309e-07 -3.5039522 0 18600 -3.5039522 -3.5039522 -8.4390261e-10 -5.8920359e-10 1.7855415e-09 -3.7280457e-09 -3.5039522 0 18604 -3.5039522 -3.5039522 -2.1900121e-11 -5.8755832e-10 -2.8996118e-10 8.1181913e-10 -3.5039522 0 Loop time of 1.18825 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 = -3.50372666328 -3.50395221917 -3.50395221917 Force two-norm initial, final = 0.0384612 1.351e-13 Force max component initial, final = 0.0318276 5.99192e-14 Final line search alpha, max atom move = 1 5.99192e-14 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98619 | 0.98619 | 0.98619 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049698 | 0.049698 | 0.049698 | 0.0 | 4.18 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1515 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 18604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18604 -3.5061203 -3.5061203 -156.00314 4.5713921 3.8776538 -476.45848 -3.5061203 0 18700 -3.5064017 -3.5064017 1.8780114 3.2262241 3.2487317 -0.84092147 -3.5064017 0 18800 -3.5064018 -3.5064018 0.011418327 0.03586631 -0.011068764 0.0094574358 -3.5064018 0 18900 -3.5064018 -3.5064018 0.00057812322 -0.0005626607 -0.0022878636 0.0045848939 -3.5064018 0 19000 -3.5064018 -3.5064018 4.7110698e-06 9.8740015e-06 7.1880576e-06 -2.9288497e-06 -3.5064018 0 19100 -3.5064018 -3.5064018 -2.1495542e-08 -1.1925534e-06 1.4536256e-06 -3.2555875e-07 -3.5064018 0 19200 -3.5064018 -3.5064018 -9.9582505e-09 2.2139197e-08 -2.6224206e-08 -2.5789743e-08 -3.5064018 0 19219 -3.5064018 -3.5064018 2.6328663e-09 -1.6973286e-08 -1.2673987e-10 2.4998625e-08 -3.5064018 0 Loop time of 1.34264 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50612032563 -3.50640184784 -3.50640184784 Force two-norm initial, final = 0.0426466 2.28424e-12 Force max component initial, final = 0.0351472 1.84414e-12 Final line search alpha, max atom move = 1 1.84414e-12 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 4.21 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.1713 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 19219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19219 -3.5088047 -3.5088047 -172.03208 -10.151872 7.1744086 -513.11877 -3.5088047 0 19300 -3.5091388 -3.5091388 2.1471018 1.4631306 4.3867016 0.59147306 -3.5091388 0 19400 -3.5091389 -3.5091389 0.052192027 -0.11502769 0.11035768 0.16124609 -3.5091389 0 19500 -3.5091389 -3.5091389 0.00015168226 0.0025628288 -0.0058553507 0.0037475687 -3.5091389 0 19574 -3.5091389 -3.5091389 -6.1185531e-07 4.0299755e-06 -2.5889655e-05 2.0024114e-05 -3.5091389 0 Loop time of 0.797464 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50880471934 -3.50913889153 -3.50913889153 Force two-norm initial, final = 0.0461171 2.19358e-08 Force max component initial, final = 0.0378292 5.27871e-09 Final line search alpha, max atom move = 0.5 2.63936e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66069 | 0.66069 | 0.66069 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033809 | 0.033809 | 0.033809 | 0.0 | 4.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.06 Other | | 0.1023 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 19574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19574 -3.5117153 -3.5117153 -180.24805 -25.55187 16.356295 -531.54857 -3.5117153 0 19600 -3.5120635 -3.5120635 46.482718 -41.457078 55.192222 125.71301 -3.5120635 0 19700 -3.5120833 -3.5120833 1.0813607 1.2887176 1.0224088 0.93295568 -3.5120833 0 19800 -3.5120833 -3.5120833 -0.010551523 0.006043984 -0.015332974 -0.02236558 -3.5120833 0 19900 -3.5120833 -3.5120833 -1.362661e-05 -0.00010150735 2.1011559e-05 3.9615963e-05 -3.5120833 0 19930 -3.5120833 -3.5120833 4.5586198e-08 2.1109585e-07 -8.0925517e-08 6.5882657e-09 -3.5120833 0 Loop time of 0.77097 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51171526135 -3.51208330519 -3.51208330519 Force two-norm initial, final = 0.0480812 8.34403e-10 Force max component initial, final = 0.0391631 1.4857e-10 Final line search alpha, max atom move = 0.5 7.42852e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63995 | 0.63995 | 0.63995 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032555 | 0.032555 | 0.032555 | 0.0 | 4.22 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.05 Other | | 0.09793 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 19930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19930 -3.5147119 -3.5147119 -181.45024 -48.546877 28.722514 -524.52637 -3.5147119 0 20000 -3.5150792 -3.5150792 4.3129271 -2.6142133 10.180918 5.3720767 -3.5150792 0 20100 -3.5150801 -3.5150801 -0.76516721 -0.081015412 -2.2611104 0.046624181 -3.5150801 0 20200 -3.5150801 -3.5150801 -0.0096877487 -0.030910336 0.0051464631 -0.0032993735 -3.5150801 0 20286 -3.5150801 -3.5150801 4.2790801e-05 4.3157632e-05 3.6377123e-05 4.8837649e-05 -3.5150801 0 Loop time of 0.796092 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51471190337 -3.51508006733 -3.51508006733 Force two-norm initial, final = 0.0478398 1.25863e-07 Force max component initial, final = 0.0386211 2.34088e-08 Final line search alpha, max atom move = 0.5 1.17044e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66026 | 0.66026 | 0.66026 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 4.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.102 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 20286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20286 -3.5175638 -3.5175638 -171.63349 -76.245204 43.837232 -482.49249 -3.5175638 0 20300 -3.5178362 -3.5178362 9.3786437 1.4448158 -14.187524 40.878639 -3.5178362 0 20400 -3.5178752 -3.5178752 0.87955225 1.6686619 1.7816826 -0.81168772 -3.5178752 0 20500 -3.5178753 -3.5178753 0.11937803 0.11525247 0.088569852 0.15431177 -3.5178753 0 20600 -3.5178753 -3.5178753 0.0035224302 0.021922345 -3.9441069e-05 -0.011315613 -3.5178753 0 20668 -3.5178753 -3.5178753 1.3392419e-05 1.3083384e-05 5.8213096e-06 2.1272563e-05 -3.5178753 0 Loop time of 0.879047 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51756382126 -3.5178752911 -3.5178752911 Force two-norm initial, final = 0.0444755 1.41251e-08 Force max component initial, final = 0.0355041 3.62621e-09 Final line search alpha, max atom move = 0.5 1.8131e-09 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72813 | 0.72813 | 0.72813 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036796 | 0.036796 | 0.036796 | 0.0 | 4.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.1135 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 20668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20668 -3.5199351 -3.5199351 -141.25369 -105.19013 69.851549 -388.4225 -3.5199351 0 20700 -3.5201309 -3.5201309 -2.4985631 5.9275499 2.770945 -16.194184 -3.5201309 0 20800 -3.5201362 -3.5201362 0.0052221374 -0.086862002 -0.053624469 0.15615288 -3.5201362 0 20900 -3.5201362 -3.5201362 0.013402003 0.029068038 0.03032685 -0.019188881 -3.5201362 0 21000 -3.5201362 -3.5201362 0.0055052177 0.0063469527 0.0050551772 0.0051135233 -3.5201362 0 21023 -3.5201362 -3.5201362 1.8757562e-06 -0.00024711686 0.00026581961 -1.3075486e-05 -3.5201362 0 Loop time of 0.805766 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51993510968 -3.52013622108 -3.52013622108 Force two-norm initial, final = 0.0367884 4.81339e-08 Force max component initial, final = 0.0285662 1.95382e-08 Final line search alpha, max atom move = 0.5 9.76908e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66781 | 0.66781 | 0.66781 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033909 | 0.033909 | 0.033909 | 0.0 | 4.21 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.1034 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21023 -3.5214777 -3.5214777 -91.985517 -130.91242 99.848694 -244.89283 -3.5214777 0 21100 -3.5215578 -3.5215578 2.4876944 0.82513341 4.6467519 1.9911979 -3.5215578 0 21200 -3.5215581 -3.5215581 0.21668674 -0.095372768 0.54314229 0.2022907 -3.5215581 0 21300 -3.5215581 -3.5215581 0.01960486 -0.047370632 0.051811472 0.05437374 -3.5215581 0 21369 -3.5215581 -3.5215581 -0.01007524 -0.028012838 -0.0025615207 0.00034864019 -3.5215581 0 Loop time of 0.789491 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52147770659 -3.52155806225 -3.52155806225 Force two-norm initial, final = 0.0256169 2.34323e-06 Force max component initial, final = 0.0180028 2.05913e-06 Final line search alpha, max atom move = 1 2.05913e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6549 | 0.6549 | 0.6549 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033097 | 0.033097 | 0.033097 | 0.0 | 4.19 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.06 Other | | 0.101 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21369 -3.5219986 -3.5219986 -29.341016 -135.90485 126.54782 -78.66602 -3.5219986 0 21400 -3.522009 -3.522009 2.0801787 1.8667475 3.703219 0.67056954 -3.522009 0 21500 -3.5220091 -3.5220091 -0.0027874263 0.00049765851 0.012929993 -0.02178993 -3.5220091 0 21600 -3.5220091 -3.5220091 -0.00021754576 -0.00013011451 0.00023088982 -0.00075341259 -3.5220091 0 21700 -3.5220091 -3.5220091 -1.0792427e-05 -6.471658e-06 -3.0024286e-06 -2.2903194e-05 -3.5220091 0 21724 -3.5220091 -3.5220091 1.0741946e-08 5.3939767e-07 -6.4008355e-07 1.3291171e-07 -3.5220091 0 Loop time of 0.806028 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52199860046 -3.52200906637 -3.52200906637 Force two-norm initial, final = 0.0154688 2.00676e-10 Force max component initial, final = 0.00998825 4.99327e-11 Final line search alpha, max atom move = 0.5 2.49663e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67003 | 0.67003 | 0.67003 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03352 | 0.03352 | 0.03352 | 0.0 | 4.16 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.06 Other | | 0.1019 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21724 -3.5218646 -3.5218646 9.6350585 1.8083829 1.4655272 25.631265 -3.5218646 0 21800 -3.5218654 -3.5218654 -0.0053628754 0.11310833 0.16876407 -0.29796103 -3.5218654 0 21900 -3.5218654 -3.5218654 -0.001920894 0.001846716 0.0033592413 -0.010968639 -3.5218654 0 22000 -3.5218654 -3.5218654 -1.4003754e-05 -6.0508384e-06 3.3547596e-06 -3.9315184e-05 -3.5218654 0 22080 -3.5218654 -3.5218654 2.1073876e-08 1.0044035e-07 -6.6182572e-08 2.8963849e-08 -3.5218654 0 Loop time of 0.796002 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.521864561 -3.52186538027 -3.52186538027 Force two-norm initial, final = 0.00238074 1.36863e-10 Force max component initial, final = 0.00188361 2.88336e-11 Final line search alpha, max atom move = 0.5 1.44168e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66191 | 0.66191 | 0.66191 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032724 | 0.032724 | 0.032724 | 0.0 | 4.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.06 Other | | 0.1008 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 22080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22080 -3.5214298 -3.5214298 29.050415 -130.47813 140.20989 77.419485 -3.5214298 0 22100 -3.5214393 -3.5214393 -3.3105896 1.2152822 -2.3356795 -8.8113715 -3.5214393 0 22200 -3.5214397 -3.5214397 -0.032829993 -0.027725289 0.0028742874 -0.073638978 -3.5214397 0 22300 -3.5214397 -3.5214397 -3.616032e-05 -5.7056547e-05 -2.5367178e-05 -2.6057236e-05 -3.5214397 0 22400 -3.5214397 -3.5214397 -8.751761e-09 -1.8796534e-08 -1.5382888e-08 7.9241388e-09 -3.5214397 0 22442 -3.5214397 -3.5214397 9.1330377e-10 2.4370151e-09 1.5946275e-09 -1.2917313e-09 -3.5214397 0 Loop time of 0.833163 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52142976734 -3.52143965805 -3.52143965805 Force two-norm initial, final = 0.0157967 2.77889e-13 Force max component initial, final = 0.0103041 1.79161e-13 Final line search alpha, max atom move = 1 1.79161e-13 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6917 | 0.6917 | 0.6917 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 4.11 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.1066 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 22442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22442 -3.5204375 -3.5204375 67.630125 -115.82685 140.75889 177.95833 -3.5204375 0 22500 -3.5204767 -3.5204767 -0.84860618 -1.3417084 3.1678223 -4.3719325 -3.5204767 0 22600 -3.5204768 -3.5204768 0.54057832 0.81085319 0.52708577 0.28379601 -3.5204768 0 22700 -3.5204768 -3.5204768 -0.00041991586 -0.01583776 -0.018465462 0.033043474 -3.5204768 0 22800 -3.5204768 -3.5204768 4.4576248e-05 -0.00048032214 0.00072230397 -0.00010825309 -3.5204768 0 22900 -3.5204768 -3.5204768 5.0914127e-06 4.8931322e-06 2.7742248e-06 7.6068813e-06 -3.5204768 0 23000 -3.5204768 -3.5204768 4.471646e-08 8.2523535e-08 5.0959428e-09 4.6529904e-08 -3.5204768 0 23063 -3.5204768 -3.5204768 7.8166114e-10 1.8060489e-09 -5.791508e-10 1.1180853e-09 -3.5204768 0 Loop time of 1.42521 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 = -3.52043749588 -3.52047681512 -3.52047681512 Force two-norm initial, final = 0.021229 1.73368e-13 Force max component initial, final = 0.0130792 1.32793e-13 Final line search alpha, max atom move = 1 1.32793e-13 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05963 | 0.05963 | 0.05963 | 0.0 | 4.18 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.1827 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23063 -3.5192281 -3.5192281 89.28839 -92.064223 131.08443 228.84497 -3.5192281 0 23100 -3.5192871 -3.5192871 0.24977363 -20.158592 18.677671 2.2302416 -3.5192871 0 23200 -3.519288 -3.519288 -0.48394136 -0.42127021 -1.0101348 -0.020419075 -3.519288 0 23300 -3.519288 -3.519288 0.0011909424 0.001249693 0.0029666427 -0.00064350851 -3.519288 0 23400 -3.519288 -3.519288 0.00023069753 0.0002923224 9.1201911e-05 0.00030856827 -3.519288 0 23418 -3.519288 -3.519288 -9.8420569e-07 1.9993355e-05 -3.6248418e-05 1.3302446e-05 -3.519288 0 Loop time of 0.803378 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51922805614 -3.51928800707 -3.51928800707 Force two-norm initial, final = 0.0240661 8.02581e-09 Force max component initial, final = 0.016822 2.66482e-09 Final line search alpha, max atom move = 0.5 1.33241e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66712 | 0.66712 | 0.66712 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033428 | 0.033428 | 0.033428 | 0.0 | 4.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.06 Other | | 0.1022 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23418 -3.5180467 -3.5180467 90.447023 -75.27951 112.73255 233.88803 -3.5180467 0 23500 -3.5181066 -3.5181066 0.85369272 0.66113842 1.675332 0.22460776 -3.5181066 0 23600 -3.5181066 -3.5181066 0.015421705 0.024350533 -0.012165427 0.034080008 -3.5181066 0 23700 -3.5181066 -3.5181066 8.7350219e-05 2.7205539e-05 0.00031977594 -8.4930826e-05 -3.5181066 0 23774 -3.5181066 -3.5181066 -5.3193119e-08 -8.4098187e-08 -2.7302771e-09 -7.2750894e-08 -3.5181066 0 Loop time of 0.79196 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51804673 -3.51810657951 -3.51810657951 Force two-norm initial, final = 0.0235077 1.27889e-09 Force max component initial, final = 0.0171967 3.66428e-10 Final line search alpha, max atom move = 0.5 1.83214e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65791 | 0.65791 | 0.65791 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033227 | 0.033227 | 0.033227 | 0.0 | 4.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.06 Other | | 0.1003 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23774 -3.5170328 -3.5170328 74.220764 -59.356152 85.698602 196.31984 -3.5170328 0 23800 -3.5170756 -3.5170756 2.9006554 6.3317982 0.96344528 1.4067226 -3.5170756 0 23900 -3.5170771 -3.5170771 0.30005074 0.20823239 0.51805492 0.17386492 -3.5170771 0 24000 -3.5170771 -3.5170771 0.00014115052 0.00017206856 -1.5258875e-05 0.00026664188 -3.5170771 0 24088 -3.5170771 -3.5170771 1.8636704e-06 8.7596542e-06 -1.6380528e-06 -1.5305901e-06 -3.5170771 0 Loop time of 0.726955 on 1 procs for 314 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51703279606 -3.51707710231 -3.51707710231 Force two-norm initial, final = 0.0196215 7.11486e-10 Force max component initial, final = 0.0144379 6.44396e-10 Final line search alpha, max atom move = 1 6.44396e-10 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60252 | 0.60252 | 0.60252 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 4.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.06 Other | | 0.09342 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 24088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24088 -3.516259 -3.516259 58.915594 -40.950685 64.780903 152.91656 -3.516259 0 24100 -3.5162826 -3.5162826 0.055211071 -1.9235453 -5.3715289 7.4607075 -3.5162826 0 24200 -3.5162855 -3.5162855 -0.10260137 -0.39126273 0.038238097 0.045220513 -3.5162855 0 24300 -3.5162855 -3.5162855 -0.00066727851 -0.00096939034 -0.00044756972 -0.00058487547 -3.5162855 0 24400 -3.5162855 -3.5162855 -8.6202692e-06 -6.0848025e-06 -7.6565657e-06 -1.2119439e-05 -3.5162855 0 24446 -3.5162855 -3.5162855 7.5773772e-09 -1.8505778e-08 3.9482477e-08 1.7554331e-09 -3.5162855 0 Loop time of 0.820477 on 1 procs for 358 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51625903758 -3.51628552766 -3.51628552766 Force two-norm initial, final = 0.0150785 3.912e-11 Force max component initial, final = 0.0112481 1.04239e-11 Final line search alpha, max atom move = 0.5 5.21195e-12 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68032 | 0.68032 | 0.68032 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034139 | 0.034139 | 0.034139 | 0.0 | 4.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.1054 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 24446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24446 -3.5157702 -3.5157702 37.043107 -23.959294 38.071801 97.016813 -3.5157702 0 24500 -3.515781 -3.515781 0.31798445 -0.74604472 1.4107239 0.28927419 -3.515781 0 24600 -3.515781 -3.515781 0.067380204 0.091969162 0.051552539 0.05861891 -3.515781 0 24700 -3.515781 -3.515781 0.0006329254 0.0046351206 -0.0049224921 0.0021861477 -3.515781 0 24800 -3.515781 -3.515781 -1.8686019e-06 -5.6849681e-06 1.3909327e-05 -1.3830165e-05 -3.515781 0 24801 -3.515781 -3.515781 -1.8686019e-06 -5.6849681e-06 1.3909327e-05 -1.3830165e-05 -3.515781 0 Loop time of 0.808298 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51577019528 -3.51578103251 -3.51578103251 Force two-norm initial, final = 0.00947469 3.54592e-09 Force max component initial, final = 0.00713744 1.02339e-09 Final line search alpha, max atom move = 0.5 5.11693e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67121 | 0.67121 | 0.67121 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 4.15 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.06 Other | | 0.103 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 24801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24801 -3.5155821 -3.5155821 13.473277 -11.100628 14.213997 37.306462 -3.5155821 0 24900 -3.5155838 -3.5155838 -0.036669741 -0.1112123 0.1660094 -0.16480632 -3.5155838 0 25000 -3.5155838 -3.5155838 -0.0005036786 -0.00051024914 -0.00082832314 -0.00017246352 -3.5155838 0 25100 -3.5155838 -3.5155838 4.7138577e-07 -9.6278044e-07 1.4858518e-06 8.910859e-07 -3.5155838 0 25200 -3.5155838 -3.5155838 1.8780631e-08 2.9180318e-08 8.1109524e-09 1.9050622e-08 -3.5155838 0 25268 -3.5155838 -3.5155838 1.6087485e-09 7.9146195e-10 1.5606206e-09 2.4741629e-09 -3.5155838 0 Loop time of 1.05656 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 = -3.51558211234 -3.51558378487 -3.51558378487 Force two-norm initial, final = 0.00368626 4.79025e-13 Force max component initial, final = 0.00274488 1.82039e-13 Final line search alpha, max atom move = 1 1.82039e-13 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8791 | 0.8791 | 0.8791 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043465 | 0.043465 | 0.043465 | 0.0 | 4.11 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.06 Other | | 0.1332 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 25268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25268 -3.5157006 -3.5157006 -8.6560426 3.8168614 -8.3099699 -21.475019 -3.5157006 0 25300 -3.5157011 -3.5157011 -0.31943823 -1.2570471 -0.75355852 1.0522909 -3.5157011 0 25400 -3.5157011 -3.5157011 -0.00029309499 -0.00080108886 -0.00083479942 0.00075660329 -3.5157011 0 25500 -3.5157011 -3.5157011 -2.9193788e-07 1.5082634e-07 -4.4156589e-07 -5.850741e-07 -3.5157011 0 25594 -3.5157011 -3.5157011 -1.0626738e-09 -1.2265778e-09 -1.5624625e-09 -3.989811e-10 -3.5157011 0 Loop time of 0.727436 on 1 procs for 326 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51570061594 -3.51570113794 -3.51570113794 Force two-norm initial, final = 0.00205407 1.84704e-13 Force max component initial, final = 0.00158012 1.14963e-13 Final line search alpha, max atom move = 1 1.14963e-13 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60483 | 0.60483 | 0.60483 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030069 | 0.030069 | 0.030069 | 0.0 | 4.13 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.09201 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 25594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25594 -3.5161208 -3.5161208 -30.314936 18.632243 -30.417508 -79.159544 -3.5161208 0 25600 -3.5161263 -3.5161263 -25.527381 -41.37965 -49.427187 14.224696 -3.5161263 0 25700 -3.5161281 -3.5161281 0.025707202 0.091251822 0.04814978 -0.062279996 -3.5161281 0 25800 -3.5161281 -3.5161281 3.7853144e-05 1.6666171e-05 7.4702369e-05 2.2190892e-05 -3.5161281 0 25900 -3.5161281 -3.5161281 5.1281325e-09 -2.6911946e-08 6.1589059e-09 3.6137438e-08 -3.5161281 0 25901 -3.5161281 -3.5161281 -8.288974e-09 -1.700924e-08 8.3052566e-09 -1.6162939e-08 -3.5161281 0 Loop time of 0.702008 on 1 procs for 307 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51612080892 -3.51612812452 -3.51612812452 Force two-norm initial, final = 0.00765057 2.00129e-12 Force max component initial, final = 0.00582437 1.25136e-12 Final line search alpha, max atom move = 1 1.25136e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5838 | 0.5838 | 0.5838 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029095 | 0.029095 | 0.029095 | 0.0 | 4.14 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.08856 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 25901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25901 -3.5168304 -3.5168304 -48.333015 37.3418 -51.976632 -130.36421 -3.5168304 0 26000 -3.5168509 -3.5168509 -0.50024473 -0.74168627 -0.056711356 -0.70233657 -3.5168509 0 26100 -3.5168509 -3.5168509 0.011795024 -0.01317134 0.020424332 0.028132081 -3.5168509 0 26200 -3.5168509 -3.5168509 0.00054215455 1.8617598e-05 0.0011744675 0.00043337859 -3.5168509 0 26256 -3.5168509 -3.5168509 -1.6044201e-07 -1.0129557e-05 8.3906501e-06 1.257581e-06 -3.5168509 0 Loop time of 0.795203 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51683038173 -3.51685093926 -3.51685093926 Force two-norm initial, final = 0.0127897 4.0881e-09 Force max component initial, final = 0.00959105 1.06001e-09 Final line search alpha, max atom move = 0.5 5.30005e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66128 | 0.66128 | 0.66128 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033 | 0.033 | 0.033 | 0.0 | 4.15 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.1004 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 26256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26256 -3.5177928 -3.5177928 -65.100371 49.915524 -72.539176 -172.67746 -3.5177928 0 26300 -3.5178295 -3.5178295 -1.8059125 0.058865088 2.510067 -7.9866695 -3.5178295 0 26400 -3.51783 -3.51783 -0.0065539134 0.17734331 0.015137933 -0.21214298 -3.51783 0 26500 -3.51783 -3.51783 0.0039574244 0.0022658729 0.016852099 -0.0072456986 -3.51783 0 26600 -3.51783 -3.51783 0.00062281889 0.0010402507 0.00042291205 0.00040529389 -3.51783 0 26612 -3.51783 -3.51783 1.3562923e-06 -3.7312237e-06 1.1899721e-05 -4.0996201e-06 -3.51783 0 Loop time of 0.816856 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51779275871 -3.51783004343 -3.51783004343 Force two-norm initial, final = 0.0170975 2.73768e-08 Force max component initial, final = 0.0127023 4.78681e-09 Final line search alpha, max atom move = 0.5 2.39341e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67835 | 0.67835 | 0.67835 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 4.17 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.05 Other | | 0.1039 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 26612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26612 -3.5189386 -3.5189386 -76.213063 66.253771 -92.867881 -202.02508 -3.5189386 0 26700 -3.5189908 -3.5189908 -0.53086762 -0.73342316 -0.90877111 0.049591406 -3.5189908 0 26800 -3.5189908 -3.5189908 0.0011428775 0.084819096 0.1039527 -0.18534316 -3.5189908 0 26900 -3.5189908 -3.5189908 0.0073743219 0.00053594553 0.0080524857 0.013534534 -3.5189908 0 26968 -3.5189908 -3.5189908 8.3493714e-06 -5.3486478e-06 3.5816456e-05 -5.4196945e-06 -3.5189908 0 Loop time of 0.836056 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51893862233 -3.51899078405 -3.51899078405 Force two-norm initial, final = 0.0203609 7.10218e-08 Force max component initial, final = 0.0148584 1.50259e-08 Final line search alpha, max atom move = 0.5 7.51296e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69373 | 0.69373 | 0.69373 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034736 | 0.034736 | 0.034736 | 0.0 | 4.15 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.107 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 26968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26968 -3.5201493 -3.5201493 -82.06348 82.21144 -111.63036 -216.77152 -3.5201493 0 27000 -3.5202061 -3.5202061 1.1950465 1.4835402 3.4178341 -1.3162347 -3.5202061 0 27100 -3.5202074 -3.5202074 -1.6551964 -1.7817664 -1.3859355 -1.7978873 -3.5202074 0 27200 -3.5202075 -3.5202075 0.090099644 0.11541247 0.058880672 0.096005795 -3.5202075 0 27300 -3.5202075 -3.5202075 -0.010108405 -0.0079846713 -0.004348214 -0.017992328 -3.5202075 0 27400 -3.5202075 -3.5202075 0.001278675 0.0018230057 0.00036844292 0.0016445764 -3.5202075 0 27500 -3.5202075 -3.5202075 4.5092632e-07 3.8996934e-07 4.7406227e-07 4.8874736e-07 -3.5202075 0 27600 -3.5202075 -3.5202075 6.035457e-09 7.722928e-09 4.9003703e-09 5.4830726e-09 -3.5202075 0 27641 -3.5202075 -3.5202075 1.6209342e-10 2.0085875e-10 1.0707666e-09 -7.8534507e-10 -3.5202075 0 Loop time of 1.53439 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52014925522 -3.52020745644 -3.52020745644 Force two-norm initial, final = 0.0221981 1.55242e-13 Force max component initial, final = 0.0159395 7.87259e-14 Final line search alpha, max atom move = 1 7.87259e-14 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.276 | 1.276 | 1.276 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063653 | 0.063653 | 0.063653 | 0.0 | 4.15 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.06 Other | | 0.1936 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 27641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27641 -3.5212261 -3.5212261 -69.565053 100.83655 -126.89154 -182.64017 -3.5212261 0 27700 -3.5212706 -3.5212706 -1.5374841 -3.8981215 2.4275714 -3.1419021 -3.5212706 0 27800 -3.5212708 -3.5212708 0.0019861125 -0.082928535 0.093841856 -0.0049549833 -3.5212708 0 27900 -3.5212708 -3.5212708 2.5356544e-05 -0.00026170809 0.0003854025 -4.7624782e-05 -3.5212708 0 28000 -3.5212708 -3.5212708 -9.6606113e-07 -2.3025102e-07 -2.3756227e-06 -2.9230968e-07 -3.5212708 0 28100 -3.5212708 -3.5212708 -2.5852294e-10 -7.8189591e-10 3.2862477e-10 -3.2229769e-10 -3.5212708 0 28117 -3.5212708 -3.5212708 2.1893634e-09 1.5049044e-09 2.0381368e-09 3.0250489e-09 -3.5212708 0 Loop time of 1.06859 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 = -3.52122612097 -3.52127076478 -3.52127076478 Force two-norm initial, final = 0.0206365 3.19609e-13 Force max component initial, final = 0.0134267 2.22396e-13 Final line search alpha, max atom move = 1 2.22396e-13 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88989 | 0.88989 | 0.88989 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 4.13 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1338 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 28117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28117 -3.5218742 -3.5218742 -40.370453 121.14907 -134.69455 -107.56587 -3.5218742 0 28200 -3.5218914 -3.5218914 -0.94877065 -0.95996778 -1.3967971 -0.48954701 -3.5218914 0 28300 -3.5218914 -3.5218914 -0.00030638809 0.0019794244 0.022495372 -0.025393961 -3.5218914 0 28400 -3.5218914 -3.5218914 3.7471399e-05 8.4092787e-05 -2.6609405e-05 5.4930814e-05 -3.5218914 0 28467 -3.5218914 -3.5218914 -2.6322798e-07 1.0051707e-05 -2.1573549e-05 1.0732158e-05 -3.5218914 0 Loop time of 0.796248 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 = -3.52187424642 -3.52189144452 -3.52189144452 Force two-norm initial, final = 0.0166198 2.50737e-09 Force max component initial, final = 0.0099001 1.58587e-09 Final line search alpha, max atom move = 1 1.58587e-09 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66257 | 0.66257 | 0.66257 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032999 | 0.032999 | 0.032999 | 0.0 | 4.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.06 Other | | 0.1001 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 28467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28467 -3.5217538 -3.5217538 9.2314414 135.9145 -132.51955 24.299381 -3.5217538 0 28500 -3.5217572 -3.5217572 -0.18378298 0.018932234 -0.23043225 -0.33984894 -3.5217572 0 28577 -3.5217572 -3.5217572 0.0050621256 0.0031369045 0.0071161668 0.0049333055 -3.5217572 0 Loop time of 0.253934 on 1 procs for 110 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 = -3.52175383385 -3.52175720539 -3.52175720539 Force two-norm initial, final = 0.014131 7.02204e-07 Force max component initial, final = 0.0099887 5.2314e-07 Final line search alpha, max atom move = 1 5.2314e-07 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21088 | 0.21088 | 0.21088 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010667 | 0.010667 | 0.010667 | 0.0 | 4.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.06 Other | | 0.03221 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 28577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28577 -3.5206169 -3.5206169 76.073671 141.77025 -117.75429 204.20506 -3.5206169 0 28600 -3.5206654 -3.5206654 -8.0566144 -15.309333 -5.2352458 -3.6252641 -3.5206654 0 28700 -3.5206679 -3.5206679 -0.095003174 -0.14898575 -0.11547019 -0.020553581 -3.5206679 0 28800 -3.5206679 -3.5206679 -0.0008412074 -0.0010740815 -0.0010088802 -0.00044066047 -3.5206679 0 28900 -3.5206679 -3.5206679 -4.0693401e-05 -3.4966807e-05 -4.9655868e-05 -3.7457528e-05 -3.5206679 0 28931 -3.5206679 -3.5206679 -2.1797384e-08 -1.7875914e-07 2.2762172e-07 -1.1425473e-07 -3.5206679 0 Loop time of 0.829953 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52061692177 -3.52066793415 -3.52066793415 Force two-norm initial, final = 0.023253 1.51227e-10 Force max component initial, final = 0.0150079 3.2284e-11 Final line search alpha, max atom move = 0.5 1.6142e-11 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68726 | 0.68726 | 0.68726 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034842 | 0.034842 | 0.034842 | 0.0 | 4.20 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.06 Other | | 0.1072 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 28931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28931 -3.5184889 -3.5184889 144.99951 131.88962 -93.758829 396.86773 -3.5184889 0 29000 -3.5186631 -3.5186631 -0.54128695 6.5238958 3.457546 -11.605303 -3.5186631 0 29100 -3.5186634 -3.5186634 0.12216927 0.40897867 -0.15676055 0.11428971 -3.5186634 0 29200 -3.5186634 -3.5186634 -0.0044061414 9.6081366e-05 -0.012338322 -0.00097618375 -3.5186634 0 29287 -3.5186634 -3.5186634 -8.800874e-08 -3.3064754e-08 -2.1642458e-07 -1.4536883e-08 -3.5186634 0 Loop time of 0.839061 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51848889346 -3.51866340395 -3.51866340395 Force two-norm initial, final = 0.0385347 4.37731e-09 Force max component initial, final = 0.029173 9.79945e-10 Final line search alpha, max atom move = 0.5 4.89973e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69593 | 0.69593 | 0.69593 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03494 | 0.03494 | 0.03494 | 0.0 | 4.16 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.06 Other | | 0.1076 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 29287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29287 -3.5156876 -3.5156876 199.91125 107.25288 -66.718318 559.19919 -3.5156876 0 29300 -3.5159666 -3.5159666 -54.321131 -55.770737 -34.280781 -72.911874 -3.5159666 0 29400 -3.5160088 -3.5160088 2.5005431 1.3625082 3.4856953 2.6534257 -3.5160088 0 29500 -3.5160088 -3.5160088 0.080566067 -0.030054074 0.34851418 -0.076761907 -3.5160088 0 29600 -3.5160088 -3.5160088 -0.0063776852 -0.013405901 0.0059854131 -0.011712568 -3.5160088 0 29643 -3.5160088 -3.5160088 1.9262298e-05 1.9417882e-05 1.9965214e-05 1.8403799e-05 -3.5160088 0 Loop time of 0.829178 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51568758205 -3.51600882306 -3.51600882306 Force two-norm initial, final = 0.0521557 5.20549e-08 Force max component initial, final = 0.0411205 1.43333e-08 Final line search alpha, max atom move = 0.5 7.16663e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6878 | 0.6878 | 0.6878 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 4.17 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.06 Other | | 0.1061 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 29643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29643 -3.5126296 -3.5126296 227.13138 74.506686 -43.341543 650.22901 -3.5126296 0 29700 -3.5130456 -3.5130456 -4.4263365 -19.000139 -8.8852273 14.606357 -3.5130456 0 29800 -3.5130462 -3.5130462 0.2321785 0.24975423 0.19501629 0.251765 -3.5130462 0 29900 -3.5130462 -3.5130462 -0.0065815672 -0.0072970895 -0.0092417402 -0.0032058719 -3.5130462 0 29999 -3.5130462 -3.5130462 2.1712078e-07 -3.3401943e-06 -5.0319858e-07 4.4947553e-06 -3.5130462 0 Loop time of 0.807484 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51262964857 -3.51304623143 -3.51304623143 Force two-norm initial, final = 0.0598377 1.23411e-08 Force max component initial, final = 0.0478386 3.08655e-09 Final line search alpha, max atom move = 0.5 1.54328e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67065 | 0.67065 | 0.67065 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033616 | 0.033616 | 0.033616 | 0.0 | 4.16 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.1027 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 29999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29999 -3.5096233 -3.5096233 234.98589 46.011258 -25.256213 684.20262 -3.5096233 0 30000 -3.5096702 -3.5096702 -283.92736 -241.83868 -228.27084 -381.67256 -3.5096702 0 30100 -3.5100661 -3.5100661 -1.7592186 -4.1467789 -0.5458191 -0.58505788 -3.5100661 0 30200 -3.5100662 -3.5100662 0.0001396851 -0.0083417206 0.00089323395 0.0078675419 -3.5100662 0 30204 -3.5100662 -3.5100662 -0.003152611 -0.026091742 0.0048770079 0.011756901 -3.5100662 0 Loop time of 0.46298 on 1 procs for 205 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50962329881 -3.51006624876 -3.51006624876 Force two-norm initial, final = 0.0622857 2.37507e-06 Force max component initial, final = 0.0503681 1.92222e-06 Final line search alpha, max atom move = 1 1.92222e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38442 | 0.38442 | 0.38442 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 4.16 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.05 Other | | 0.05899 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 30204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30204 -3.5068455 -3.5068455 219.87908 12.981256 -14.073294 660.72929 -3.5068455 0 30300 -3.5072535 -3.5072535 1.1277081 1.2407708 2.0552194 0.087133928 -3.5072535 0 30400 -3.5072535 -3.5072535 -0.032342212 -0.0011774807 -0.038409039 -0.057440116 -3.5072535 0 30500 -3.5072535 -3.5072535 -0.0017603552 0.0019375142 -0.00066932418 -0.0065492558 -3.5072535 0 30559 -3.5072535 -3.5072535 -1.0274198e-06 -1.3150423e-05 0.00011095941 -0.00010089124 -3.5072535 0 Loop time of 0.78003 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50684547973 -3.50725353321 -3.50725353321 Force two-norm initial, final = 0.0598575 4.37256e-08 Force max component initial, final = 0.0486714 9.13647e-09 Final line search alpha, max atom move = 0.5 4.56823e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64976 | 0.64976 | 0.64976 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032036 | 0.032036 | 0.032036 | 0.0 | 4.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.06 Other | | 0.09771 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 30559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30559 -3.5043599 -3.5043599 202.43598 -1.3689303 -6.4634587 615.14033 -3.5043599 0 30600 -3.504703 -3.504703 27.228944 57.046764 3.3630468 21.277022 -3.504703 0 30700 -3.5047089 -3.5047089 1.1494032 0.094041556 3.867273 -0.51310498 -3.5047089 0 30800 -3.5047089 -3.5047089 0.034383892 0.020169135 -0.010464559 0.0934471 -3.5047089 0 30900 -3.5047089 -3.5047089 0.0022907885 0.0048743169 0.0027207724 -0.00072272368 -3.5047089 0 30915 -3.5047089 -3.5047089 7.0287032e-06 1.0668996e-05 5.5000599e-06 4.917054e-06 -3.5047089 0 Loop time of 0.818985 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50435985767 -3.50470892485 -3.50470892485 Force two-norm initial, final = 0.0553815 1.2385e-07 Force max component initial, final = 0.0453417 3.17177e-08 Final line search alpha, max atom move = 0.5 1.58589e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68023 | 0.68023 | 0.68023 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033589 | 0.033589 | 0.033589 | 0.0 | 4.10 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.1046 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 30915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30915 -3.5021949 -3.5021949 180.33919 -12.116592 -2.2827642 555.41693 -3.5021949 0 31000 -3.502476 -3.502476 0.79306435 -1.3622363 0.95265428 2.7887751 -3.502476 0 31100 -3.502476 -3.502476 0.0044076959 0.0001349896 0.0061702189 0.0069178793 -3.502476 0 31104 -3.502476 -3.502476 0.0014883984 0.0017537443 0.0031114495 -0.00039999871 -3.502476 0 Loop time of 0.433089 on 1 procs for 189 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50219491473 -3.50247602119 -3.50247602119 Force two-norm initial, final = 0.0496609 4.54608e-07 Force max component initial, final = 0.0409642 2.29597e-07 Final line search alpha, max atom move = 1 2.29597e-07 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35945 | 0.35945 | 0.35945 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 4.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.06 Other | | 0.05537 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 31104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31104 -3.5003497 -3.5003497 153.8427 -19.036876 -0.31458568 480.87955 -3.5003497 0 31200 -3.500563 -3.500563 -1.2807361 -1.6425882 -1.1709741 -1.028646 -3.500563 0 31300 -3.500563 -3.500563 -0.0071316885 -0.0021644513 -0.0059298354 -0.013300779 -3.500563 0 31400 -3.500563 -3.500563 -5.393526e-05 -0.00010656561 0.00025554862 -0.0003107888 -3.500563 0 31459 -3.500563 -3.500563 1.0716845e-07 -6.9711902e-06 2.803747e-06 4.4889485e-06 -3.500563 0 Loop time of 0.795046 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50034970606 -3.50056299998 -3.50056299998 Force two-norm initial, final = 0.0429017 1.44838e-09 Force max component initial, final = 0.0354867 5.1473e-10 Final line search alpha, max atom move = 0.5 2.57365e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 4.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.1009 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 31459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31459 -3.4988048 -3.4988048 127.83153 -23.203711 0.86667308 405.83163 -3.4988048 0 31500 -3.4989563 -3.4989563 -5.4634612 -8.1055588 2.3931138 -10.677939 -3.4989563 0 31600 -3.4989587 -3.4989587 -0.68019208 -1.7747937 -0.4125548 0.14677226 -3.4989587 0 31700 -3.4989587 -3.4989587 -0.055426164 -0.012648992 -0.21704556 0.063416062 -3.4989587 0 31800 -3.4989587 -3.4989587 -0.015788257 -0.017261243 -0.011756926 -0.018346604 -3.4989587 0 31815 -3.4989587 -3.4989587 -4.9552169e-05 0.00061367697 -0.0003231166 -0.00043921688 -3.4989587 0 Loop time of 0.815562 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49880475441 -3.49895871498 -3.49895871498 Force two-norm initial, final = 0.0361395 6.17673e-07 Force max component initial, final = 0.0299635 1.36762e-07 Final line search alpha, max atom move = 0.5 6.83811e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67687 | 0.67687 | 0.67687 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034067 | 0.034067 | 0.034067 | 0.0 | 4.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.104 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 31815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31815 -3.4975433 -3.4975433 102.90849 -24.550658 0.39702178 332.87912 -3.4975433 0 31900 -3.4976482 -3.4976482 0.036790417 1.4356309 1.3129737 -2.6382333 -3.4976482 0 32000 -3.4976483 -3.4976483 -0.0049164395 0.0022638479 -0.0051032567 -0.01190991 -3.4976483 0 32100 -3.4976483 -3.4976483 7.4255695e-05 1.0816443e-05 9.2911035e-05 0.00011903961 -3.4976483 0 32200 -3.4976483 -3.4976483 -1.7945941e-06 -2.6394035e-06 -2.919542e-06 1.751632e-07 -3.4976483 0 32300 -3.4976483 -3.4976483 -5.2893983e-08 -2.6541221e-07 3.6357316e-07 -2.5684291e-07 -3.4976483 0 32342 -3.4976483 -3.4976483 -3.0839831e-08 -3.5594764e-08 3.0265369e-09 -5.9951266e-08 -3.4976483 0 Loop time of 1.18302 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49754333514 -3.49764825091 -3.49764825091 Force two-norm initial, final = 0.0295915 5.2673e-12 Force max component initial, final = 0.0245879 4.42827e-12 Final line search alpha, max atom move = 1 4.42827e-12 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98252 | 0.98252 | 0.98252 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0492 | 0.0492 | 0.0492 | 0.0 | 4.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.1505 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 32342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32342 -3.4965503 -3.4965503 80.798316 -21.662577 1.2096521 262.84787 -3.4965503 0 32400 -3.4966165 -3.4966165 -0.69021146 -1.3907492 0.094269609 -0.77415479 -3.4966165 0 32500 -3.4966166 -3.4966166 0.00084412565 0.0047201533 3.3653308e-05 -0.0022214297 -3.4966166 0 32600 -3.4966166 -3.4966166 -0.0012712543 -0.00053340042 -0.0020911001 -0.0011892624 -3.4966166 0 32698 -3.4966166 -3.4966166 6.0164024e-07 3.2289755e-07 4.15448e-07 1.0665752e-06 -3.4966166 0 Loop time of 0.827755 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4965502653 -3.496616579 -3.496616579 Force two-norm initial, final = 0.0233255 4.33846e-09 Force max component initial, final = 0.0194221 1.01721e-09 Final line search alpha, max atom move = 0.5 5.08605e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68694 | 0.68694 | 0.68694 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034161 | 0.034161 | 0.034161 | 0.0 | 4.13 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.1061 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 32698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32698 -3.4958101 -3.4958101 60.376364 -15.837987 0.97998763 195.98709 -3.4958101 0 32700 -3.4958174 -3.4958174 62.985437 150.59705 131.95 -93.590737 -3.4958174 0 32800 -3.4958474 -3.4958474 0.088482262 1.2981057 -0.59871103 -0.43394789 -3.4958474 0 32900 -3.4958474 -3.4958474 0.011563642 0.016827825 0.0083132954 0.0095498057 -3.4958474 0 33000 -3.4958474 -3.4958474 0.00054762847 -0.00024269314 0.0010377941 0.0008477845 -3.4958474 0 33053 -3.4958474 -3.4958474 -4.4570261e-06 -6.846109e-06 4.2303159e-06 -1.0755285e-05 -3.4958474 0 Loop time of 0.80657 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49581005864 -3.49584739207 -3.49584739207 Force two-norm initial, final = 0.0173504 2.98416e-09 Force max component initial, final = 0.0144859 7.94953e-10 Final line search alpha, max atom move = 0.5 3.97477e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67044 | 0.67044 | 0.67044 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033455 | 0.033455 | 0.033455 | 0.0 | 4.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.06 Other | | 0.1021 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108794 ave 108794 max 108794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108794 Ave neighs/atom = 937.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33053 -3.4953135 -3.4953135 38.71136 -12.794047 1.0878102 127.84032 -3.4953135 0 33100 -3.4953301 -3.4953301 -2.1785536 -1.3927344 -2.3134024 -2.8295239 -3.4953301 0 33200 -3.4953302 -3.4953302 -0.090128508 -0.01850853 -0.12480954 -0.12706745 -3.4953302 0 33300 -3.4953302 -3.4953302 -0.0050249633 -0.0059746586 -0.0092939571 0.00019372574 -3.4953302 0 33400 -3.4953302 -3.4953302 -3.359566e-05 -0.00016943081 -0.00023815772 0.00030680156 -3.4953302 0 33442 -3.4953302 -3.4953302 -2.9209035e-06 -5.4587842e-06 -1.8849732e-06 -1.4189532e-06 -3.4953302 0 Loop time of 0.892991 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49531348376 -3.49533017893 -3.49533017893 Force two-norm initial, final = 0.0113969 2.70147e-09 Force max component initial, final = 0.00945108 7.0538e-10 Final line search alpha, max atom move = 0.5 3.5269e-10 Iterations, force evaluations = 389 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74176 | 0.74176 | 0.74176 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036949 | 0.036949 | 0.036949 | 0.0 | 4.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.1136 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33442 -3.4950527 -3.4950527 20.670942 -6.6493883 0.45478331 68.207432 -3.4950527 0 33500 -3.4950575 -3.4950575 -0.154703 0.053969142 0.023446575 -0.54152471 -3.4950575 0 33600 -3.4950575 -3.4950575 -0.013875121 -0.014387047 -0.039292549 0.012054234 -3.4950575 0 33700 -3.4950575 -3.4950575 -0.00047125051 -0.0003131405 -0.00066053896 -0.00044007206 -3.4950575 0 33800 -3.4950575 -3.4950575 6.530498e-07 1.066851e-06 3.2841837e-06 -2.3918853e-06 -3.4950575 0 33852 -3.4950575 -3.4950575 -3.8215589e-08 1.1422588e-08 2.7099136e-08 -1.5316849e-07 -3.4950575 0 Loop time of 0.947095 on 1 procs for 410 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49505274108 -3.49505746437 -3.49505746437 Force two-norm initial, final = 0.00604701 3.30586e-11 Force max component initial, final = 0.00504324 1.13253e-11 Final line search alpha, max atom move = 0.5 5.66263e-12 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78742 | 0.78742 | 0.78742 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038741 | 0.038741 | 0.038741 | 0.0 | 4.09 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.1202 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33852 -3.4950238 -3.4950238 2.5856167 1.6275588 -2.3515837 8.480875 -3.4950238 0 33900 -3.4950239 -3.4950239 0.016290492 -0.036753937 0.11170676 -0.026081348 -3.4950239 0 34000 -3.4950239 -3.4950239 0.0024418782 0.0028033508 -4.9384383e-05 0.0045716681 -3.4950239 0 34100 -3.4950239 -3.4950239 0.00012610152 0.00088348951 -0.00026746581 -0.00023771912 -3.4950239 0 34200 -3.4950239 -3.4950239 0.00017947375 0.00017832565 0.00012422873 0.00023586686 -3.4950239 0 34207 -3.4950239 -3.4950239 2.2663585e-06 -2.3585692e-05 1.8987538e-05 1.139723e-05 -3.4950239 0 Loop time of 0.793342 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49502381433 -3.49502388853 -3.49502388853 Force two-norm initial, final = 0.000776712 1.38928e-08 Force max component initial, final = 0.000627124 2.48353e-09 Final line search alpha, max atom move = 0.5 1.24176e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65845 | 0.65845 | 0.65845 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 4.18 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.1011 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34207 -3.4952245 -3.4952245 -15.333694 4.3541259 -0.24295008 -50.112257 -3.4952245 0 34300 -3.4952271 -3.4952271 0.14219394 0.13203575 0.12359373 0.17095235 -3.4952271 0 34400 -3.4952271 -3.4952271 -0.0052521869 -0.020135093 -0.012074116 0.016452648 -3.4952271 0 34500 -3.4952271 -3.4952271 0.00074394074 0.0027339908 0.001526971 -0.0020291396 -3.4952271 0 34562 -3.4952271 -3.4952271 1.724686e-07 6.3733012e-06 -3.8033139e-06 -2.0525815e-06 -3.4952271 0 Loop time of 0.785239 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49522452731 -3.49522714317 -3.49522714317 Force two-norm initial, final = 0.00442656 5.63064e-09 Force max component initial, final = 0.00370562 1.19455e-09 Final line search alpha, max atom move = 0.5 5.97274e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65186 | 0.65186 | 0.65186 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 4.18 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.06 Other | | 0.1 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34562 -3.4956597 -3.4956597 -33.369368 8.1483163 -1.8393954 -106.41702 -3.4956597 0 34600 -3.4956717 -3.4956717 -0.61735428 -2.380275 0.5668673 -0.038655145 -3.4956717 0 34700 -3.4956719 -3.4956719 0.14879531 0.05936874 0.15938546 0.22763172 -3.4956719 0 34800 -3.4956719 -3.4956719 0.00017541444 0.00011734979 0.00041448669 -5.5931696e-06 -3.4956719 0 34900 -3.4956719 -3.4956719 -6.2184434e-07 -4.300602e-07 -6.4630344e-07 -7.8916937e-07 -3.4956719 0 34917 -3.4956719 -3.4956719 2.4758444e-09 -4.6712437e-08 -9.6920083e-09 6.3831978e-08 -3.4956719 0 Loop time of 0.792757 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49565966974 -3.49567188081 -3.49567188081 Force two-norm initial, final = 0.00942784 2.68075e-11 Force max component initial, final = 0.00786868 5.32491e-12 Final line search alpha, max atom move = 0.5 2.66246e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65755 | 0.65755 | 0.65755 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033316 | 0.033316 | 0.033316 | 0.0 | 4.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.1013 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108674 ave 108674 max 108674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108674 Ave neighs/atom = 936.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34917 -3.4963382 -3.4963382 -50.174987 13.942554 -1.7900459 -162.67747 -3.4963382 0 35000 -3.4963671 -3.4963671 -0.023272935 -0.54107403 -0.14467286 0.61592809 -3.4963671 0 35100 -3.4963671 -3.4963671 -0.0022924767 -0.00074764436 -0.0021995507 -0.0039302352 -3.4963671 0 35200 -3.4963671 -3.4963671 8.3499073e-05 8.5889519e-05 1.1885963e-05 0.00015272174 -3.4963671 0 35300 -3.4963671 -3.4963671 -3.694798e-07 -6.5759983e-07 2.3494011e-07 -6.8577968e-07 -3.4963671 0 35344 -3.4963671 -3.4963671 -1.8108805e-08 -2.3855605e-08 -2.812517e-09 -2.7658293e-08 -3.4963671 0 Loop time of 0.973067 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 = -3.49633816859 -3.49636711079 -3.49636711079 Force two-norm initial, final = 0.0144134 4.60822e-12 Force max component initial, final = 0.0120271 2.04483e-12 Final line search alpha, max atom move = 1 2.04483e-12 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80677 | 0.80677 | 0.80677 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040675 | 0.040675 | 0.040675 | 0.0 | 4.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.1249 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35344 -3.4972682 -3.4972682 -68.100235 16.479495 -1.2810125 -219.49919 -3.4972682 0 35400 -3.4973214 -3.4973214 0.84734443 3.4129151 -0.026573349 -0.84430851 -3.4973214 0 35500 -3.4973214 -3.4973214 0.0069228402 0.0050534553 0.0067639732 0.008951092 -3.4973214 0 35600 -3.4973214 -3.4973214 -3.495306e-05 -1.3803325e-05 -2.1847567e-05 -6.9208286e-05 -3.4973214 0 35699 -3.4973214 -3.4973214 5.4835266e-09 9.1947409e-08 -4.7149885e-08 -2.8346944e-08 -3.4973214 0 Loop time of 0.810589 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49726818614 -3.49732143206 -3.49732143206 Force two-norm initial, final = 0.0194201 3.02741e-11 Force max component initial, final = 0.0162248 8.21623e-12 Final line search alpha, max atom move = 0.5 4.10812e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6714 | 0.6714 | 0.6714 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034086 | 0.034086 | 0.034086 | 0.0 | 4.21 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.1045 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35699 -3.4984631 -3.4984631 -84.620199 19.892877 0.13603686 -273.88951 -3.4984631 0 35700 -3.4984703 -3.4984703 80.207764 74.516509 70.314048 95.792735 -3.4984703 0 35800 -3.498548 -3.498548 -0.27329867 -0.43507532 -0.63695846 0.25213777 -3.498548 0 35900 -3.498548 -3.498548 -0.00060385442 -8.4565889e-05 -0.00077944059 -0.00094755677 -3.498548 0 36000 -3.498548 -3.498548 -5.4602183e-07 -1.8191633e-06 1.3116222e-06 -1.1305244e-06 -3.498548 0 36054 -3.498548 -3.498548 -1.6534412e-09 2.0746929e-08 -2.0480128e-08 -5.2271242e-09 -3.498548 0 Loop time of 0.800062 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49846310838 -3.49854797479 -3.49854797479 Force two-norm initial, final = 0.0242812 1.03292e-11 Force max component initial, final = 0.0202397 2.75945e-12 Final line search alpha, max atom move = 0.5 1.37972e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66397 | 0.66397 | 0.66397 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033247 | 0.033247 | 0.033247 | 0.0 | 4.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.06 Other | | 0.1023 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 36054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36054 -3.4999396 -3.4999396 -103.26708 19.944995 -1.5175375 -328.22868 -3.4999396 0 36100 -3.5000634 -3.5000634 8.8838316 -19.462675 27.299231 18.814938 -3.5000634 0 36200 -3.5000643 -3.5000643 -0.10651628 -0.10277483 -0.12997994 -0.086794076 -3.5000643 0 36300 -3.5000643 -3.5000643 -0.001202124 -0.0023505186 -0.0018724298 0.00061657663 -3.5000643 0 36326 -3.5000643 -3.5000643 -0.00022574072 -0.00056646164 -0.00043816963 0.0003274091 -3.5000643 0 Loop time of 0.639262 on 1 procs for 272 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49993958387 -3.50006428692 -3.50006428692 Force two-norm initial, final = 0.0291441 7.63705e-08 Force max component initial, final = 0.0242469 4.18266e-08 Final line search alpha, max atom move = 1 4.18266e-08 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52926 | 0.52926 | 0.52926 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 4.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.06 Other | | 0.08287 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 36326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36326 -3.501714 -3.501714 -120.84786 18.22723 0.19766599 -380.96848 -3.501714 0 36400 -3.5018857 -3.5018857 -0.94142003 -0.34068659 -0.15969445 -2.3238791 -3.5018857 0 36500 -3.5018858 -3.5018858 -0.00017521396 0.00083994112 -0.00035672393 -0.0010088591 -3.5018858 0 36600 -3.5018858 -3.5018858 -5.7176252e-07 -2.303195e-06 5.2330218e-07 6.4605293e-08 -3.5018858 0 36681 -3.5018858 -3.5018858 -1.2477479e-07 -1.6183415e-07 -1.0395258e-07 -1.0853764e-07 -3.5018858 0 Loop time of 0.811036 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50171399366 -3.50188577034 -3.50188577034 Force two-norm initial, final = 0.0338999 1.67268e-11 Force max component initial, final = 0.0281313 1.19437e-11 Final line search alpha, max atom move = 1 1.19437e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67247 | 0.67247 | 0.67247 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033585 | 0.033585 | 0.033585 | 0.0 | 4.14 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.06 Other | | 0.1044 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 36681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36681 -3.503797 -3.503797 -139.28129 12.601293 0.99813098 -431.44329 -3.503797 0 36700 -3.5040028 -3.5040028 25.387431 -13.04999 102.51737 -13.305083 -3.5040028 0 36800 -3.5040229 -3.5040229 -0.28256914 -0.66704272 -0.65243511 0.47177039 -3.5040229 0 36900 -3.5040229 -3.5040229 -0.043618437 -0.1063425 -0.10015468 0.075641871 -3.5040229 0 37000 -3.5040229 -3.5040229 -0.0079801358 -0.020779887 -0.021770827 0.018610307 -3.5040229 0 37100 -3.5040229 -3.5040229 -0.0014043256 -0.0017826138 -0.0019992657 -0.00043109728 -3.5040229 0 37200 -3.5040229 -3.5040229 -0.00011279489 -0.00017973905 -0.00018389983 2.5254213e-05 -3.5040229 0 37300 -3.5040229 -3.5040229 -3.1975235e-06 -5.5807222e-06 -5.3351711e-06 1.3233229e-06 -3.5040229 0 37400 -3.5040229 -3.5040229 -3.9202384e-08 2.2429674e-08 -8.4145109e-08 -5.5891718e-08 -3.5040229 0 37500 -3.5040229 -3.5040229 2.7344833e-10 1.8532842e-09 -5.0859259e-09 4.0529868e-09 -3.5040229 0 37521 -3.5040229 -3.5040229 -2.546468e-10 -1.1279586e-09 9.8057598e-10 -6.165578e-10 -3.5040229 0 Loop time of 1.8913 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50379696154 -3.50402287608 -3.50402287608 Force two-norm initial, final = 0.0384856 1.48674e-13 Force max component initial, final = 0.0318433 8.31993e-14 Final line search alpha, max atom move = 1 8.31993e-14 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078996 | 0.078996 | 0.078996 | 0.0 | 4.18 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.06 Other | | 0.2432 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37521 -3.5061928 -3.5061928 -156.0564 4.5609269 3.733566 -476.4637 -3.5061928 0 37600 -3.5064745 -3.5064745 -0.41347212 1.3178837 0.65473066 -3.2130307 -3.5064745 0 37700 -3.5064746 -3.5064746 -0.0064291637 -0.023836894 0.016738701 -0.012189298 -3.5064746 0 37800 -3.5064746 -3.5064746 -0.00022807514 -0.0017635624 0.00093281224 0.00014652472 -3.5064746 0 37876 -3.5064746 -3.5064746 2.5515733e-07 3.8405959e-05 -2.8778181e-05 -8.862306e-06 -3.5064746 0 Loop time of 0.785878 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50619275072 -3.50647461809 -3.50647461809 Force two-norm initial, final = 0.0426525 4.5177e-09 Force max component initial, final = 0.035147 2.83113e-09 Final line search alpha, max atom move = 0.5 1.41556e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65081 | 0.65081 | 0.65081 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033311 | 0.033311 | 0.033311 | 0.0 | 4.24 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.06 Other | | 0.1012 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37876 -3.5088768 -3.5088768 -171.14097 -9.0513632 7.7251218 -512.09667 -3.5088768 0 37900 -3.509194 -3.509194 -30.37918 -50.004048 -27.229534 -13.903959 -3.509194 0 38000 -3.5092101 -3.5092101 -2.389588 -0.24241554 -2.9259738 -4.0003747 -3.5092101 0 38100 -3.5092102 -3.5092102 0.078634186 0.24594061 -0.13074724 0.12070919 -3.5092102 0 38200 -3.5092102 -3.5092102 -0.001289804 -0.0053503666 -0.0026937679 0.0041747225 -3.5092102 0 38236 -3.5092102 -3.5092102 -7.6143745e-06 0.00017652747 -0.00028398323 8.4612643e-05 -3.5092102 0 Loop time of 0.819514 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50887684671 -3.50921016631 -3.50921016631 Force two-norm initial, final = 0.0460418 1.87343e-07 Force max component initial, final = 0.0377531 3.98332e-08 Final line search alpha, max atom move = 0.5 1.99166e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67796 | 0.67796 | 0.67796 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034466 | 0.034466 | 0.034466 | 0.0 | 4.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.1065 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 38236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38236 -3.5117813 -3.5117813 -179.80003 -25.596068 16.247433 -530.05144 -3.5117813 0 38300 -3.5121464 -3.5121464 -0.91014857 9.3331723 -10.044014 -2.0196036 -3.5121464 0 38400 -3.5121474 -3.5121474 0.11062859 -0.067118066 0.1077578 0.29124603 -3.5121474 0 38500 -3.5121474 -3.5121474 0.031759439 0.045680236 0.044266485 0.0053315954 -3.5121474 0 38600 -3.5121474 -3.5121474 0.00057057092 0.00059208262 0.00056947565 0.00055015449 -3.5121474 0 38625 -3.5121474 -3.5121474 -1.7302063e-05 5.3774456e-05 -6.8570099e-05 -3.7110546e-05 -3.5121474 0 Loop time of 0.878333 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.5117812771 -3.51214743202 -3.51214743202 Force two-norm initial, final = 0.0479524 2.08966e-08 Force max component initial, final = 0.0390522 5.04898e-09 Final line search alpha, max atom move = 0.5 2.52449e-09 Iterations, force evaluations = 389 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72758 | 0.72758 | 0.72758 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 4.21 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.1131 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 38625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38625 -3.5147647 -3.5147647 -181.7344 -48.830889 27.079146 -523.45146 -3.5147647 0 38700 -3.5151275 -3.5151275 1.9128968 3.4157506 -1.2078665 3.5308062 -3.5151275 0 38800 -3.5151277 -3.5151277 -0.0402958 -0.0029701627 -0.027905775 -0.090011462 -3.5151277 0 38900 -3.5151277 -3.5151277 0.00018517299 0.00015206419 0.00014778478 0.00025566999 -3.5151277 0 38919 -3.5151277 -3.5151277 0.00014114011 0.00018066793 0.00044183138 -0.00019907898 -3.5151277 0 Loop time of 0.667228 on 1 procs for 294 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51476468599 -3.5151277082 -3.5151277082 Force two-norm initial, final = 0.0476993 3.92606e-08 Force max component initial, final = 0.0385413 3.25119e-08 Final line search alpha, max atom move = 1 3.25119e-08 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55248 | 0.55248 | 0.55248 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027866 | 0.027866 | 0.027866 | 0.0 | 4.18 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.06 Other | | 0.08643 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 38919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38919 -3.5175868 -3.5175868 -167.61679 -75.608042 47.118949 -474.36128 -3.5175868 0 39000 -3.5178909 -3.5178909 2.4875803 2.7680073 1.6663508 3.0283828 -3.5178909 0 39100 -3.517891 -3.517891 0.029403438 0.028914414 0.028571383 0.030724518 -3.517891 0 39200 -3.517891 -3.517891 0.00035618647 0.00040761044 0.00047692182 0.00018402714 -3.517891 0 39239 -3.517891 -3.517891 -1.3266285e-05 2.548267e-05 7.4782345e-05 -0.00014006387 -3.517891 0 Loop time of 0.736653 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 = -3.51758681011 -3.51789099123 -3.51789099123 Force two-norm initial, final = 0.0438481 1.85587e-08 Force max component initial, final = 0.0349054 1.03077e-08 Final line search alpha, max atom move = 1 1.03077e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60994 | 0.60994 | 0.60994 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 4.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.09535 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 39239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39239 -3.5199113 -3.5199113 -138.21792 -104.27971 71.19919 -381.57325 -3.5199113 0 39300 -3.5201047 -3.5201047 0.26215135 2.3376879 -2.1397197 0.58848587 -3.5201047 0 39400 -3.520105 -3.520105 0.029904212 0.16937002 -0.3992337 0.31957631 -3.520105 0 39500 -3.520105 -3.520105 -0.00088727476 0.0034691723 -0.0024137509 -0.0037172457 -3.520105 0 39600 -3.520105 -3.520105 2.0324868e-05 5.5211449e-06 1.387255e-05 4.1580909e-05 -3.520105 0 39700 -3.520105 -3.520105 4.8824016e-07 5.267163e-07 4.7901476e-07 4.5898941e-07 -3.520105 0 39800 -3.520105 -3.520105 -1.0291595e-08 -8.2362081e-09 -5.6830198e-09 -1.6955558e-08 -3.520105 0 39818 -3.520105 -3.520105 6.7140478e-09 1.0212151e-08 8.78201e-09 1.147982e-09 -3.520105 0 Loop time of 1.33739 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51991125409 -3.52010495681 -3.52010495681 Force two-norm initial, final = 0.0361596 1.13456e-12 Force max component initial, final = 0.0280625 7.50765e-13 Final line search alpha, max atom move = 1 7.50765e-13 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056055 | 0.056055 | 0.056055 | 0.0 | 4.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.1734 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 39818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39818 -3.5213948 -3.5213948 -89.373607 -130.9465 99.856564 -237.03088 -3.5213948 0 39900 -3.5214693 -3.5214693 1.4849553 2.250505 0.76739776 1.4369633 -3.5214693 0 40000 -3.5214693 -3.5214693 0.00071295638 -0.00023204066 -0.00053277844 0.0029036882 -3.5214693 0 40100 -3.5214693 -3.5214693 -4.3553548e-06 -7.2776527e-06 -2.7418714e-06 -3.0465403e-06 -3.5214693 0 40173 -3.5214693 -3.5214693 -3.962368e-09 4.9946899e-08 -3.9892211e-08 -2.1941792e-08 -3.5214693 0 Loop time of 0.80589 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52139479149 -3.52146931745 -3.52146931745 Force two-norm initial, final = 0.024939 3.7821e-11 Force max component initial, final = 0.017425 1.00997e-11 Final line search alpha, max atom move = 0.5 5.04984e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66872 | 0.66872 | 0.66872 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033604 | 0.033604 | 0.033604 | 0.0 | 4.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.06 Other | | 0.103 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40173 -3.5218562 -3.5218562 -25.826551 -134.32771 125.78261 -68.934552 -3.5218562 0 40200 -3.5218645 -3.5218645 -0.4340736 -1.5691023 0.64137841 -0.37449686 -3.5218645 0 40300 -3.5218647 -3.5218647 -0.013135883 -0.056346764 0.030819945 -0.013880831 -3.5218647 0 40400 -3.5218647 -3.5218647 -8.4049804e-06 -3.6755464e-05 1.31217e-05 -1.5811765e-06 -3.5218647 0 40500 -3.5218647 -3.5218647 -1.3089708e-07 -1.8271994e-07 -6.6088542e-08 -1.4388276e-07 -3.5218647 0 40556 -3.5218647 -3.5218647 -2.9825262e-09 -2.6253969e-09 -1.7890537e-09 -4.5331281e-09 -3.5218647 0 Loop time of 0.892938 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 = -3.52185616819 -3.52186472896 -3.52186472896 Force two-norm initial, final = 0.014954 6.3079e-13 Force max component initial, final = 0.0098725 3.33173e-13 Final line search alpha, max atom move = 1 3.33173e-13 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74149 | 0.74149 | 0.74149 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 4.15 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.06 Other | | 0.1138 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40556 -3.5214348 -3.5214348 28.667361 5.4144656 4.1440404 76.443576 -3.5214348 0 40600 -3.5214419 -3.5214419 -0.76023168 -1.1072282 -1.1914097 0.017942893 -3.5214419 0 40700 -3.5214419 -3.5214419 -0.016395157 -0.013342444 -0.013455428 -0.022387599 -3.5214419 0 40800 -3.5214419 -3.5214419 -0.00022665222 -0.00020712518 -0.00012891169 -0.0003439198 -3.5214419 0 40900 -3.5214419 -3.5214419 -4.2996317e-07 -3.6582089e-07 1.419867e-07 -1.0660553e-06 -3.5214419 0 40914 -3.5214419 -3.5214419 9.2313814e-09 1.7373329e-08 2.9498315e-08 -1.91775e-08 -3.5214419 0 Loop time of 0.814109 on 1 procs for 358 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52143475119 -3.52144191802 -3.52144191802 Force two-norm initial, final = 0.00709764 2.72096e-11 Force max component initial, final = 0.00561789 4.77854e-12 Final line search alpha, max atom move = 0.5 2.38927e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67679 | 0.67679 | 0.67679 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 4.13 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.06 Other | | 0.103 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40914 -3.5208939 -3.5208939 36.367896 -125.34394 135.8708 98.576829 -3.5208939 0 41000 -3.520908 -3.520908 -0.28829024 -0.19232316 -0.72376456 0.051217007 -3.520908 0 41100 -3.520908 -3.520908 -0.004754586 0.0038366779 -0.0076181053 -0.01048233 -3.520908 0 41200 -3.520908 -3.520908 -3.1060791e-05 -6.6195232e-06 -9.271736e-05 6.1545088e-06 -3.520908 0 41269 -3.520908 -3.520908 -6.0187302e-09 8.4765283e-08 -2.2450076e-07 1.2167928e-07 -3.520908 0 Loop time of 0.816454 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.52089391918 -3.52090801263 -3.52090801263 Force two-norm initial, final = 0.0163644 1.02139e-10 Force max component initial, final = 0.00998596 2.01946e-11 Final line search alpha, max atom move = 0.5 1.00973e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67839 | 0.67839 | 0.67839 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033639 | 0.033639 | 0.033639 | 0.0 | 4.12 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.1039 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41269 -3.5198314 -3.5198314 76.420829 -107.26843 139.14979 197.38113 -3.5198314 0 41300 -3.5198766 -3.5198766 2.1048794 -6.6131533 2.705055 10.222736 -3.5198766 0 41400 -3.5198775 -3.5198775 -0.025898811 0.019041836 -0.093923721 -0.0028145471 -3.5198775 0 41500 -3.5198775 -3.5198775 -0.00011777024 -0.00070906873 0.00036096741 -5.2093829e-06 -3.5198775 0 41600 -3.5198775 -3.5198775 -2.1291005e-07 -1.4765747e-07 -3.3387509e-07 -1.571976e-07 -3.5198775 0 41633 -3.5198775 -3.5198775 -3.8864267e-08 -4.2508648e-08 -3.5514357e-08 -3.8569795e-08 -3.5198775 0 Loop time of 0.841997 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51983136904 -3.51987745222 -3.51987745222 Force two-norm initial, final = 0.0222574 1.0846e-11 Force max component initial, final = 0.0145081 3.12584e-12 Final line search alpha, max atom move = 1 3.12584e-12 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69816 | 0.69816 | 0.69816 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 4.17 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.06 Other | | 0.1081 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41633 -3.518589 -3.518589 91.567373 -90.216205 124.7292 240.18913 -3.518589 0 41700 -3.5186534 -3.5186534 -1.855032 -1.7384679 -1.6890658 -2.1375624 -3.5186534 0 41800 -3.5186535 -3.5186535 -0.29104841 -0.39980878 0.26083679 -0.73417325 -3.5186535 0 41900 -3.5186535 -3.5186535 -0.011261374 -0.0095680685 -0.012557707 -0.011658346 -3.5186535 0 41989 -3.5186535 -3.5186535 5.0072829e-06 1.0465991e-05 -1.365774e-05 1.8213598e-05 -3.5186535 0 Loop time of 0.810696 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51858903398 -3.51865346538 -3.51865346538 Force two-norm initial, final = 0.0246984 4.20627e-08 Force max component initial, final = 0.017658 8.86718e-09 Final line search alpha, max atom move = 0.5 4.43359e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67233 | 0.67233 | 0.67233 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033739 | 0.033739 | 0.033739 | 0.0 | 4.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.104 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41989 -3.5173938 -3.5173938 89.705923 -72.630663 105.67415 236.07428 -3.5173938 0 42000 -3.5174484 -3.5174484 -21.916771 -43.146684 -23.619196 1.0155683 -3.5174484 0 42100 -3.5174554 -3.5174554 0.068848348 -0.24798137 0.40778105 0.04674537 -3.5174554 0 42200 -3.5174554 -3.5174554 0.00019595546 8.7606882e-05 -5.0652078e-05 0.00055091159 -3.5174554 0 42300 -3.5174554 -3.5174554 -6.0275966e-05 -7.7335103e-05 -3.29476e-05 -7.0545196e-05 -3.5174554 0 42344 -3.5174554 -3.5174554 -1.0760886e-07 1.98072e-06 -3.7811829e-06 1.4776363e-06 -3.5174554 0 Loop time of 0.7816 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51739384805 -3.51745542504 -3.51745542504 Force two-norm initial, final = 0.0235341 1.62032e-09 Force max component initial, final = 0.0173596 3.3753e-10 Final line search alpha, max atom move = 0.5 1.68765e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64946 | 0.64946 | 0.64946 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 4.17 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.09891 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42344 -3.5163769 -3.5163769 74.534727 -56.968909 81.29603 199.27706 -3.5163769 0 42400 -3.5164221 -3.5164221 -0.51378741 -0.35867554 -0.38020898 -0.8024777 -3.5164221 0 42500 -3.5164221 -3.5164221 -0.01735072 -0.045891245 -0.02881607 0.022655155 -3.5164221 0 42600 -3.5164221 -3.5164221 -0.006323865 -0.0088851451 -0.0001222086 -0.0099642412 -3.5164221 0 42700 -3.5164221 -3.5164221 2.2235118e-07 -7.5979575e-07 1.1611822e-06 2.6566707e-07 -3.5164221 0 Loop time of 0.819716 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51637690034 -3.51642208464 -3.51642208464 Force two-norm initial, final = 0.019711 5.98265e-09 Force max component initial, final = 0.0146572 1.31839e-09 Final line search alpha, max atom move = 0.5 6.59195e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67904 | 0.67904 | 0.67904 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03424 | 0.03424 | 0.03424 | 0.0 | 4.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.1059 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42700 -3.5156052 -3.5156052 57.643252 -38.257598 58.559869 152.62748 -3.5156052 0 42800 -3.5156317 -3.5156317 -1.3087974 -2.3411359 -1.1562064 -0.42904997 -3.5156317 0 42893 -3.5156317 -3.5156317 -0.0015320232 0.0098099444 -0.0004550922 -0.013950922 -3.5156317 0 Loop time of 0.460844 on 1 procs for 193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51560520295 -3.51563168667 -3.51563168667 Force two-norm initial, final = 0.0149018 1.48715e-06 Force max component initial, final = 0.0112283 1.02629e-06 Final line search alpha, max atom move = 1 1.02629e-06 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38146 | 0.38146 | 0.38146 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 4.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.06 Other | | 0.05977 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42893 -3.5151197 -3.5151197 37.941707 -23.950898 38.852581 98.923439 -3.5151197 0 42900 -3.5151281 -3.5151281 -33.044296 -18.060874 -72.876751 -8.195263 -3.5151281 0 43000 -3.5151307 -3.5151307 -0.5658011 -0.7981334 -0.82561205 -0.07365783 -3.5151307 0 43100 -3.5151307 -3.5151307 -0.012902697 -0.027022302 -0.0010661204 -0.01061967 -3.5151307 0 43200 -3.5151307 -3.5151307 -0.00010701616 -0.0001713978 0.0003252889 -0.00047493956 -3.5151307 0 43258 -3.5151307 -3.5151307 2.0993751e-06 1.8579634e-06 2.1214265e-06 2.3187354e-06 -3.5151307 0 Loop time of 0.834679 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51511974134 -3.51513068044 -3.51513068044 Force two-norm initial, final = 0.00960108 3.61196e-09 Force max component initial, final = 0.00727859 8.28706e-10 Final line search alpha, max atom move = 0.5 4.14353e-10 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69272 | 0.69272 | 0.69272 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 4.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.1068 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 43258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43258 -3.5149361 -3.5149361 13.177033 -10.632725 13.225371 36.938455 -3.5149361 0 43300 -3.5149378 -3.5149378 -1.5755234 -1.0714208 -2.5385235 -1.1166258 -3.5149378 0 43400 -3.5149378 -3.5149378 0.0038228211 0.00515777 0.0026822175 0.003628476 -3.5149378 0 43500 -3.5149378 -3.5149378 -4.9299867e-05 -7.5433012e-05 -1.6050301e-05 -5.6416288e-05 -3.5149378 0 43600 -3.5149378 -3.5149378 6.4967842e-08 -3.4994335e-08 5.33894e-08 1.7650846e-07 -3.5149378 0 43700 -3.5149378 -3.5149378 -5.1905538e-10 -4.6003326e-10 1.0685539e-10 -1.2039883e-09 -3.5149378 0 43714 -3.5149378 -3.5149378 -7.2289995e-10 -7.4518847e-10 -3.7120921e-10 -1.0523022e-09 -3.5149378 0 Loop time of 1.03576 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 = -3.51493614438 -3.51493777053 -3.51493777053 Force two-norm initial, final = 0.00362279 1.45644e-13 Force max component initial, final = 0.00271815 7.7434e-14 Final line search alpha, max atom move = 1 7.7434e-14 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86144 | 0.86144 | 0.86144 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042629 | 0.042629 | 0.042629 | 0.0 | 4.12 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.1309 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 43714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43714 -3.5150573 -3.5150573 -8.8726979 3.8348722 -8.1629791 -22.289987 -3.5150573 0 43800 -3.5150579 -3.5150579 -0.095078023 -0.073844526 -0.062835944 -0.1485536 -3.5150579 0 43900 -3.5150579 -3.5150579 0.0017680333 0.0044501778 0.004125966 -0.003272044 -3.5150579 0 44000 -3.5150579 -3.5150579 6.9575387e-05 -0.00039095827 -0.00013619846 0.00073588288 -3.5150579 0 44077 -3.5150579 -3.5150579 3.8894214e-08 3.5978847e-07 5.2454121e-07 -7.6764704e-07 -3.5150579 0 Loop time of 0.832654 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51505731945 -3.51505787885 -3.51505787885 Force two-norm initial, final = 0.0021199 3.50945e-09 Force max component initial, final = 0.00164029 7.44998e-10 Final line search alpha, max atom move = 0.5 3.72499e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6918 | 0.6918 | 0.6918 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034534 | 0.034534 | 0.034534 | 0.0 | 4.15 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.1057 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 44077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44077 -3.5154805 -3.5154805 -30.122548 19.162813 -29.11953 -80.410927 -3.5154805 0 44100 -3.5154877 -3.5154877 -4.5601056 -2.8893647 -4.0512674 -6.7396849 -3.5154877 0 44200 -3.515488 -3.515488 0.024283941 -0.22105056 0.19136467 0.10253772 -3.515488 0 44300 -3.515488 -3.515488 -1.2277978e-05 -6.5252293e-05 -0.00012882044 0.00015723879 -3.515488 0 44400 -3.515488 -3.515488 3.243638e-10 5.4805205e-07 -4.2344154e-07 -1.2363741e-07 -3.515488 0 44489 -3.515488 -3.515488 8.7905477e-10 1.4363863e-10 6.6040503e-10 1.8331207e-09 -3.515488 0 Loop time of 0.954209 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 = -3.51548052297 -3.51548801595 -3.51548801595 Force two-norm initial, final = 0.00772938 2.56986e-13 Force max component initial, final = 0.00591718 1.34895e-13 Final line search alpha, max atom move = 1 1.34895e-13 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79212 | 0.79212 | 0.79212 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039678 | 0.039678 | 0.039678 | 0.0 | 4.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.05 Other | | 0.1218 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 44489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44489 -3.5161925 -3.5161925 -48.912535 35.215822 -49.652298 -132.30113 -3.5161925 0 44500 -3.5162109 -3.5162109 -14.401305 -13.357055 -0.62301701 -29.223843 -3.5162109 0 44600 -3.5162135 -3.5162135 -0.02980722 -0.097211238 -0.19000315 0.19779273 -3.5162135 0 44700 -3.5162135 -3.5162135 0.0094725591 0.012152728 0.0099738577 0.0062910919 -3.5162135 0 44800 -3.5162135 -3.5162135 -7.4313522e-06 9.3775219e-05 0.00048519537 -0.00060126465 -3.5162135 0 44844 -3.5162135 -3.5162135 7.2609612e-08 -1.8039905e-05 5.6083635e-06 1.2649371e-05 -3.5162135 0 Loop time of 0.808379 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51619252645 -3.51621354288 -3.51621354288 Force two-norm initial, final = 0.01286 4.85478e-09 Force max component initial, final = 0.00973476 1.32713e-09 Final line search alpha, max atom move = 0.5 6.63563e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67151 | 0.67151 | 0.67151 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033786 | 0.033786 | 0.033786 | 0.0 | 4.18 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.06 Other | | 0.1025 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 44844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44844 -3.5171611 -3.5171611 -65.500498 48.201197 -69.149094 -175.5536 -3.5171611 0 44900 -3.5171992 -3.5171992 2.7717051 4.4457441 3.3982982 0.47107297 -3.5171992 0 45000 -3.5171993 -3.5171993 0.25910944 0.24521448 0.70367397 -0.17156014 -3.5171993 0 45100 -3.5171993 -3.5171993 0.00054390694 0.0016531701 0.00043777084 -0.00045922016 -3.5171993 0 45193 -3.5171993 -3.5171993 3.7128225e-05 3.794434e-05 4.0238552e-05 3.3201783e-05 -3.5171993 0 Loop time of 0.808804 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51716108438 -3.51719932595 -3.51719932595 Force two-norm initial, final = 0.0172217 5.15831e-09 Force max component initial, final = 0.0129154 2.95991e-09 Final line search alpha, max atom move = 1 2.95991e-09 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67162 | 0.67162 | 0.67162 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033603 | 0.033603 | 0.033603 | 0.0 | 4.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.103 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45193 -3.5183206 -3.5183206 -77.074783 63.763769 -88.524089 -206.46403 -3.5183206 0 45200 -3.518364 -3.518364 97.503249 91.51572 109.3168 91.677227 -3.518364 0 45300 -3.5183746 -3.5183746 -0.22312285 0.29566102 0.40539018 -1.3704198 -3.5183746 0 45400 -3.5183746 -3.5183746 -0.013697263 -0.033893293 -0.02647599 0.019277493 -3.5183746 0 45500 -3.5183746 -3.5183746 0.0050175852 0.0048232298 0.0054946695 0.0047348564 -3.5183746 0 45549 -3.5183746 -3.5183746 5.6965366e-06 1.7537976e-05 -3.7346168e-06 3.2862506e-06 -3.5183746 0 Loop time of 0.79821 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51832057111 -3.51837463017 -3.51837463017 Force two-norm initial, final = 0.0205659 5.69481e-08 Force max component initial, final = 0.0151866 1.00482e-08 Final line search alpha, max atom move = 0.5 5.02409e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66357 | 0.66357 | 0.66357 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033054 | 0.033054 | 0.033054 | 0.0 | 4.14 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.06 Other | | 0.101 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45549 -3.5195586 -3.5195586 -84.174672 77.882626 -106.69167 -223.71497 -3.5195586 0 45600 -3.51962 -3.51962 -1.8290057 -13.166822 2.5779369 5.101868 -3.51962 0 45700 -3.5196202 -3.5196202 -0.066761055 -0.10992544 -0.057524593 -0.032833137 -3.5196202 0 45800 -3.5196202 -3.5196202 -0.00090599091 -0.00024634088 -0.0014879149 -0.00098371698 -3.5196202 0 45900 -3.5196202 -3.5196202 -3.1167436e-07 1.7672397e-07 -6.4420556e-07 -4.6754149e-07 -3.5196202 0 45904 -3.5196202 -3.5196202 1.5087504e-09 9.6642446e-09 -2.4888342e-07 2.4374542e-07 -3.5196202 0 Loop time of 0.841477 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51955858114 -3.51962017756 -3.51962017756 Force two-norm initial, final = 0.0225361 6.66484e-11 Force max component initial, final = 0.0164519 1.83004e-11 Final line search alpha, max atom move = 0.5 9.15019e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69764 | 0.69764 | 0.69764 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035216 | 0.035216 | 0.035216 | 0.0 | 4.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.108 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45904 -3.5206869 -3.5206869 -72.350129 97.285854 -121.1256 -193.21064 -3.5206869 0 46000 -3.5207363 -3.5207363 -0.55866745 -0.6668951 -1.1299594 0.12085219 -3.5207363 0 46100 -3.5207363 -3.5207363 -0.0039042104 -0.0068895174 -0.0062123539 0.00138924 -3.5207363 0 Loop time of 0.450876 on 1 procs for 196 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52068689358 -3.52073631958 -3.52073631958 Force two-norm initial, final = 0.0211526 7.43206e-07 Force max component initial, final = 0.0142052 5.06316e-07 Final line search alpha, max atom move = 1 5.06316e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37488 | 0.37488 | 0.37488 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 4.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.06 Other | | 0.0569 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46100 -3.5214189 -3.5214189 -45.540571 115.66585 -129.17767 -123.10989 -3.5214189 0 46200 -3.5214405 -3.5214405 0.71979871 0.26511745 0.73731487 1.1569638 -3.5214405 0 46300 -3.5214405 -3.5214405 0.019879719 -0.087720519 0.089244164 0.058115512 -3.5214405 0 46400 -3.5214405 -3.5214405 -0.0011906418 -0.0027316589 -0.00033389219 -0.0005063743 -3.5214405 0 46423 -3.5214405 -3.5214405 -0.00035677391 -0.00076489838 -4.4393098e-05 -0.00026103025 -3.5214405 0 Loop time of 0.729222 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5214189419 -3.52144048825 -3.52144048825 Force two-norm initial, final = 0.0170807 7.07287e-08 Force max component initial, final = 0.00949549 5.62038e-08 Final line search alpha, max atom move = 1 5.62038e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60723 | 0.60723 | 0.60723 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029803 | 0.029803 | 0.029803 | 0.0 | 4.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.09168 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46423 -3.5214159 -3.5214159 1.9028771 129.85356 -127.68356 3.5386358 -3.5214159 0 46500 -3.5214184 -3.5214184 -0.0023107119 0.00072449249 -0.010094108 0.0024374797 -3.5214184 0 46519 -3.5214184 -3.5214184 0.00021972875 0.00090216426 0.00030836974 -0.00055134775 -3.5214184 0 Loop time of 0.231495 on 1 procs for 96 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52141594163 -3.52141841634 -3.52141841634 Force two-norm initial, final = 0.0133889 8.16661e-08 Force max component initial, final = 0.009544 6.62905e-08 Final line search alpha, max atom move = 1 6.62905e-08 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19215 | 0.19215 | 0.19215 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094812 | 0.0094812 | 0.0094812 | 0.0 | 4.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.06 Other | | 0.0297 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46519 -3.5204138 -3.5204138 67.304003 135.93004 -114.07046 180.05243 -3.5204138 0 46600 -3.5204539 -3.5204539 0.37873325 0.20337742 0.39714796 0.53567438 -3.5204539 0 46700 -3.5204539 -3.5204539 0.014979136 0.033491088 -0.0066734808 0.018119802 -3.5204539 0 46800 -3.5204539 -3.5204539 0.00055715696 0.0010867928 -0.00015286143 0.00073753952 -3.5204539 0 46887 -3.5204539 -3.5204539 2.4330263e-06 2.3941648e-07 4.7986668e-06 2.2609957e-06 -3.5204539 0 Loop time of 0.86495 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.52041382995 -3.52045392347 -3.52045392347 Force two-norm initial, final = 0.0211528 1.72422e-09 Force max component initial, final = 0.0132336 4.12774e-10 Final line search alpha, max atom move = 0.5 2.06387e-10 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71785 | 0.71785 | 0.71785 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 4.15 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.06 Other | | 0.1106 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46887 -3.5184071 -3.5184071 136.01474 126.4105 -91.538597 373.17232 -3.5184071 0 46900 -3.5185458 -3.5185458 47.724953 8.5374143 47.78036 86.857085 -3.5185458 0 47000 -3.5185622 -3.5185622 -0.17828548 0.14942049 0.43754878 -1.1218257 -3.5185622 0 47100 -3.5185622 -3.5185622 -0.095138022 -0.15206444 -0.18640918 0.053059555 -3.5185622 0 47200 -3.5185622 -3.5185622 0.010867951 0.011371249 0.010760376 0.010472227 -3.5185622 0 47300 -3.5185622 -3.5185622 0.00013857785 0.00054377685 6.3461657e-05 -0.00019150496 -3.5185622 0 47400 -3.5185622 -3.5185622 1.2330365e-05 2.0671645e-05 -1.8617991e-05 3.4937441e-05 -3.5185622 0 47500 -3.5185622 -3.5185622 -4.1128076e-06 -3.0444116e-06 -5.4417692e-06 -3.852242e-06 -3.5185622 0 47585 -3.5185622 -3.5185622 6.6155786e-07 -2.4426316e-07 5.5619416e-07 1.6727426e-06 -3.5185622 0 Loop time of 1.58544 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51840713897 -3.51856220547 -3.51856220547 Force two-norm initial, final = 0.0363096 1.40125e-10 Force max component initial, final = 0.0274323 1.22952e-10 Final line search alpha, max atom move = 1 1.22952e-10 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3173 | 1.3173 | 1.3173 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065662 | 0.065662 | 0.065662 | 0.0 | 4.14 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.2013 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47585 -3.5156945 -3.5156945 191.27645 103.35519 -65.271763 535.74594 -3.5156945 0 47600 -3.5159676 -3.5159676 46.694364 -6.4862095 60.072999 86.496304 -3.5159676 0 47700 -3.5159932 -3.5159932 0.12146412 0.013282846 0.046568876 0.30454065 -3.5159932 0 47800 -3.5159932 -3.5159932 -0.0014985052 -0.00069989235 -0.00090028014 -0.0028953431 -3.5159932 0 47900 -3.5159932 -3.5159932 3.9866973e-05 3.8611076e-05 1.8448439e-05 6.2541404e-05 -3.5159932 0 47947 -3.5159932 -3.5159932 3.2361237e-08 1.8466761e-07 1.9842828e-06 -2.0718667e-06 -3.5159932 0 Loop time of 0.832719 on 1 procs for 362 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51569448744 -3.51599323652 -3.51599323652 Force two-norm initial, final = 0.0500852 5.44084e-10 Force max component initial, final = 0.0393968 1.52339e-10 Final line search alpha, max atom move = 0.5 7.61694e-11 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69112 | 0.69112 | 0.69112 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034652 | 0.034652 | 0.034652 | 0.0 | 4.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.1063 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109530 ave 109530 max 109530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109530 Ave neighs/atom = 944.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47947 -3.512687 -3.512687 224.17688 72.485366 -40.068451 640.11374 -3.512687 0 48000 -3.5130865 -3.5130865 4.7423256 9.5917752 2.5710789 2.0641228 -3.5130865 0 48100 -3.5130881 -3.5130881 0.060074071 0.096441872 0.034617036 0.049163306 -3.5130881 0 48200 -3.5130881 -3.5130881 -0.012629001 -0.016524858 -0.014187154 -0.0071749923 -3.5130881 0 48300 -3.5130881 -3.5130881 -2.6218471e-05 0.0003493782 -0.00014831291 -0.00027972069 -3.5130881 0 48302 -3.5130881 -3.5130881 1.2559869e-06 -4.0821488e-05 1.9386543e-05 2.5202906e-05 -3.5130881 0 Loop time of 0.826945 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51268695029 -3.51308809214 -3.51308809214 Force two-norm initial, final = 0.0587778 1.2962e-08 Force max component initial, final = 0.0470946 3.00538e-09 Final line search alpha, max atom move = 0.5 1.50269e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68588 | 0.68588 | 0.68588 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034257 | 0.034257 | 0.034257 | 0.0 | 4.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.1062 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 48302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48302 -3.50971 -3.50971 230.69468 43.083851 -24.363078 673.36327 -3.50971 0 48400 -3.5101408 -3.5101408 -2.0740645 -2.3522386 -1.9221267 -1.9478282 -3.5101408 0 48500 -3.5101409 -3.5101409 -0.01407595 0.01547889 -0.066146907 0.0084401682 -3.5101409 0 48600 -3.5101409 -3.5101409 0.00078207233 0.0012325489 6.8043707e-06 0.0011068638 -3.5101409 0 48610 -3.5101409 -3.5101409 0.0016647504 0.0011990571 0.0025564695 0.0012387246 -3.5101409 0 Loop time of 0.717568 on 1 procs for 308 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50971004637 -3.51014091108 -3.51014091108 Force two-norm initial, final = 0.0613375 2.30106e-07 Force max component initial, final = 0.04957 1.88309e-07 Final line search alpha, max atom move = 1 1.88309e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59535 | 0.59535 | 0.59535 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 4.17 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.06 Other | | 0.0918 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 48610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48610 -3.5069451 -3.5069451 218.05268 12.125238 -13.057754 655.09055 -3.5069451 0 48700 -3.5073469 -3.5073469 0.90138932 -0.99721523 6.3404713 -2.6390881 -3.5073469 0 48800 -3.507347 -3.507347 -0.2535824 0.030079309 -0.60563657 -0.18518993 -3.507347 0 48900 -3.507347 -3.507347 0.00024701299 0.0007796317 -0.00040705369 0.00036846098 -3.507347 0 48920 -3.507347 -3.507347 -0.00051806988 -0.00061834244 -0.00046145085 -0.00047441636 -3.507347 0 Loop time of 0.700342 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50694505682 -3.50734698171 -3.50734698171 Force two-norm initial, final = 0.0593542 7.45966e-08 Force max component initial, final = 0.0482553 4.55822e-08 Final line search alpha, max atom move = 1 4.55822e-08 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58282 | 0.58282 | 0.58282 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 4.11 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.06 Other | | 0.08823 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 48920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48920 -3.5044664 -3.5044664 201.78271 -1.4050319 -5.5656726 612.31884 -3.5044664 0 49000 -3.5048124 -3.5048124 -0.70990316 -0.7792337 -0.4302546 -0.92022118 -3.5048124 0 49100 -3.5048124 -3.5048124 -0.0090978412 -0.011150282 -0.011110149 -0.0050330927 -3.5048124 0 49200 -3.5048124 -3.5048124 -1.717405e-05 -5.6493742e-05 -3.5494675e-05 4.0466266e-05 -3.5048124 0 49300 -3.5048124 -3.5048124 7.8121416e-08 -1.5590104e-06 -3.6107882e-06 5.4041628e-06 -3.5048124 0 49400 -3.5048124 -3.5048124 1.8581145e-06 1.7549052e-06 1.7622623e-06 2.0571758e-06 -3.5048124 0 49500 -3.5048124 -3.5048124 2.3483366e-08 9.8919394e-08 1.7542504e-07 -2.0389434e-07 -3.5048124 0 49600 -3.5048124 -3.5048124 -1.8512289e-08 -1.5330066e-08 -1.0817051e-08 -2.9389751e-08 -3.5048124 0 49700 -3.5048124 -3.5048124 1.5799046e-09 2.9354019e-09 4.241202e-10 1.3801917e-09 -3.5048124 0 49712 -3.5048124 -3.5048124 -5.0170294e-10 1.1589855e-09 -1.669194e-10 -2.4971749e-09 -3.5048124 0 Loop time of 1.80169 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50446642773 -3.50481243782 -3.50481243782 Force two-norm initial, final = 0.0551205 2.1208e-13 Force max component initial, final = 0.0451327 1.84055e-13 Final line search alpha, max atom move = 1 1.84055e-13 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074462 | 0.074462 | 0.074462 | 0.0 | 4.13 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.06 Other | | 0.2285 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 49712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49712 -3.5023045 -3.5023045 178.98125 -12.903044 -1.5210302 551.36782 -3.5023045 0 49800 -3.5025834 -3.5025834 5.1410309 4.8939602 3.9334233 6.5957091 -3.5025834 0 49900 -3.5025838 -3.5025838 0.49944316 0.27247518 0.75363941 0.4722149 -3.5025838 0 50000 -3.5025838 -3.5025838 0.088309549 0.095054414 0.11411123 0.055763003 -3.5025838 0 50100 -3.5025838 -3.5025838 -0.00081238961 0.00029022986 -0.0019205175 -0.00080688123 -3.5025838 0 50200 -3.5025838 -3.5025838 1.4017008e-06 2.5306308e-06 3.8779442e-07 1.286677e-06 -3.5025838 0 50288 -3.5025838 -3.5025838 1.379074e-09 2.4620173e-09 4.3893521e-09 -2.7141476e-09 -3.5025838 0 Loop time of 1.34443 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50230451699 -3.50258382303 -3.50258382303 Force two-norm initial, final = 0.0493565 4.44039e-13 Force max component initial, final = 0.0406646 3.23886e-13 Final line search alpha, max atom move = 1 3.23886e-13 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05547 | 0.05547 | 0.05547 | 0.0 | 4.13 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.1712 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50288 -3.5004606 -3.5004606 153.49217 -19.361331 0.32261431 479.51523 -3.5004606 0 50300 -3.500643 -3.500643 -19.631634 5.580319 -28.472999 -36.002222 -3.500643 0 50400 -3.5006729 -3.5006729 0.35773935 0.87745089 -1.5296418 1.7254089 -3.5006729 0 50500 -3.5006729 -3.5006729 0.0020503871 0.0017896461 -0.0016034076 0.0059649226 -3.5006729 0 50520 -3.5006729 -3.5006729 -0.0003412531 0.00096724435 -0.00041421953 -0.0015767841 -3.5006729 0 Loop time of 0.521808 on 1 procs for 232 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50046061437 -3.50067291138 -3.50067291138 Force two-norm initial, final = 0.042789 2.2549e-07 Force max component initial, final = 0.0353851 1.16356e-07 Final line search alpha, max atom move = 0.5 5.81779e-08 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43411 | 0.43411 | 0.43411 | 0.0 | 83.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 4.14 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.07 Other | | 0.06567 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50520 -3.4989164 -3.4989164 127.21794 -23.763144 0.61736147 404.79961 -3.4989164 0 50600 -3.4990694 -3.4990694 3.5505489 4.9269952 3.1964521 2.5281994 -3.4990694 0 50700 -3.4990697 -3.4990697 1.1457631 1.4376719 0.67181047 1.3278069 -3.4990697 0 50800 -3.4990697 -3.4990697 0.029943543 0.023086116 0.01298074 0.053763773 -3.4990697 0 50878 -3.4990697 -3.4990697 0.00019499428 0.00010167743 0.0003386679 0.00014463752 -3.4990697 0 Loop time of 0.792066 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4989164392 -3.49906973861 -3.49906973861 Force two-norm initial, final = 0.0360569 3.81987e-07 Force max component initial, final = 0.0298864 6.10464e-08 Final line search alpha, max atom move = 0.5 3.05232e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65897 | 0.65897 | 0.65897 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 4.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.09992 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50878 -3.4976555 -3.4976555 103.13238 -24.420764 1.5845733 332.23333 -3.4976555 0 50900 -3.4977548 -3.4977548 30.961214 13.819971 76.941267 2.1224055 -3.4977548 0 51000 -3.4977601 -3.4977601 -0.1469544 -0.030484036 -0.97990773 0.56952856 -3.4977601 0 51100 -3.4977601 -3.4977601 0.0015603411 0.00088659821 0.0017736927 0.0020207326 -3.4977601 0 51200 -3.4977601 -3.4977601 1.8121429e-05 2.9207881e-05 8.4712965e-05 -5.9556557e-05 -3.4977601 0 51255 -3.4977601 -3.4977601 -1.2444928e-06 -8.2634179e-07 -2.3165155e-06 -5.9062123e-07 -3.4977601 0 Loop time of 0.831341 on 1 procs for 377 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49765549617 -3.49776007665 -3.49776007665 Force two-norm initial, final = 0.0295398 2.33427e-10 Force max component initial, final = 0.0245394 1.71157e-10 Final line search alpha, max atom move = 1 1.71157e-10 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69143 | 0.69143 | 0.69143 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 4.17 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.06 Other | | 0.1046 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 51255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51255 -3.4966626 -3.4966626 81.056452 -21.226389 2.0921775 262.30357 -3.4966626 0 51300 -3.4967284 -3.4967284 5.186385 0.32451368 9.5722628 5.6623785 -3.4967284 0 51400 -3.4967287 -3.4967287 0.0033454462 -0.019734378 -0.00031363812 0.030084355 -3.4967287 0 51500 -3.4967287 -3.4967287 -0.00013020127 -2.5728514e-05 -0.0002254867 -0.0001393886 -3.4967287 0 51600 -3.4967287 -3.4967287 7.1840823e-08 -7.9387835e-07 1.6484572e-06 -6.3905634e-07 -3.4967287 0 51700 -3.4967287 -3.4967287 -6.5431207e-09 -5.760624e-09 -2.7262216e-09 -1.1142517e-08 -3.4967287 0 51747 -3.4967287 -3.4967287 2.0767009e-09 2.5020216e-09 5.8880561e-10 3.1392755e-09 -3.4967287 0 Loop time of 1.11514 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49666258982 -3.4967286709 -3.4967286709 Force two-norm initial, final = 0.0232801 3.07785e-13 Force max component initial, final = 0.0193812 2.31957e-13 Final line search alpha, max atom move = 1 2.31957e-13 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92681 | 0.92681 | 0.92681 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046331 | 0.046331 | 0.046331 | 0.0 | 4.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.1412 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 51747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51747 -3.4959233 -3.4959233 59.463479 -17.576881 2.2493561 193.71796 -3.4959233 0 51800 -3.4959603 -3.4959603 -2.9657224 -4.2037259 1.2899355 -5.9833769 -3.4959603 0 51900 -3.4959604 -3.4959604 0.0076103913 0.13814366 -0.098247063 -0.01706542 -3.4959604 0 51980 -3.4959604 -3.4959604 -0.01052846 -0.0073990068 -0.010394228 -0.013792146 -3.4959604 0 Loop time of 0.536033 on 1 procs for 233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49592333611 -3.49596039181 -3.49596039181 Force two-norm initial, final = 0.0172043 1.58086e-06 Force max component initial, final = 0.0143177 1.01938e-06 Final line search alpha, max atom move = 1 1.01938e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44495 | 0.44495 | 0.44495 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 4.15 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.06 Other | | 0.06847 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 51980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51980 -3.495428 -3.495428 38.161214 -12.447578 -1.3085135 128.23973 -3.495428 0 52000 -3.4954437 -3.4954437 5.5101112 -2.8157639 4.1458192 15.200278 -3.4954437 0 52100 -3.4954446 -3.4954446 0.071937784 0.082849851 0.056946974 0.076016526 -3.4954446 0 52200 -3.4954446 -3.4954446 0.00062718234 0.0010934616 -0.00056614793 0.0013542334 -3.4954446 0 52300 -3.4954446 -3.4954446 8.0449268e-07 -4.1224646e-07 6.3603809e-07 2.1896864e-06 -3.4954446 0 52334 -3.4954446 -3.4954446 -1.0810722e-08 -8.8792092e-09 1.6546948e-08 -4.0099905e-08 -3.4954446 0 Loop time of 0.813966 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49542796331 -3.49544455502 -3.49544455502 Force two-norm initial, final = 0.011403 2.18283e-11 Force max component initial, final = 0.00948031 4.34452e-12 Final line search alpha, max atom move = 0.5 2.17226e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6757 | 0.6757 | 0.6757 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033738 | 0.033738 | 0.033738 | 0.0 | 4.14 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.1039 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52334 -3.4951696 -3.4951696 19.326299 -7.7329175 -0.22262098 65.934435 -3.4951696 0 52400 -3.4951742 -3.4951742 -0.24627476 -0.27125246 -0.023456373 -0.44411545 -3.4951742 0 52500 -3.4951742 -3.4951742 -0.0030522174 -0.001971621 0.0021136543 -0.0092986856 -3.4951742 0 52600 -3.4951742 -3.4951742 -6.7756306e-06 -1.6779052e-06 -5.6442228e-06 -1.3004764e-05 -3.4951742 0 52689 -3.4951742 -3.4951742 -1.9910551e-10 -2.2035851e-09 3.9292362e-09 -2.3229676e-09 -3.4951742 0 Loop time of 0.795104 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49516961384 -3.49517416285 -3.49517416285 Force two-norm initial, final = 0.00589136 2.5466e-12 Force max component initial, final = 0.00487501 5.04286e-13 Final line search alpha, max atom move = 0.5 2.52143e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66185 | 0.66185 | 0.66185 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032775 | 0.032775 | 0.032775 | 0.0 | 4.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.06 Other | | 0.09988 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52689 -3.4951439 -3.4951439 3.9042137 2.622576 0.19948609 8.8905791 -3.4951439 0 52700 -3.4951439 -3.4951439 0.49042854 0.11514924 -1.1466879 2.5028243 -3.4951439 0 52800 -3.4951439 -3.4951439 -0.003889736 0.0061138584 -0.0075672547 -0.010215812 -3.4951439 0 52841 -3.4951439 -3.4951439 -0.00050804036 -0.00020566926 -0.00086133541 -0.00045711642 -3.4951439 0 Loop time of 0.339162 on 1 procs for 152 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49514385675 -3.49514392971 -3.49514392971 Force two-norm initial, final = 0.000788255 7.55695e-08 Force max component initial, final = 0.000657394 6.36904e-08 Final line search alpha, max atom move = 1 6.36904e-08 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28207 | 0.28207 | 0.28207 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 4.14 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.06 Other | | 0.04279 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52841 -3.4953479 -3.4953479 -14.412536 5.5401692 0.30285917 -49.080636 -3.4953479 0 52900 -3.4953506 -3.4953506 -0.24219061 -0.35140733 -0.20508316 -0.17008135 -3.4953506 0 53000 -3.4953506 -3.4953506 -0.0037413577 -0.014862891 0.0019704009 0.0016684165 -3.4953506 0 53100 -3.4953506 -3.4953506 -3.4738229e-06 6.3696522e-06 4.9947804e-07 -1.7290599e-05 -3.4953506 0 53200 -3.4953506 -3.4953506 1.0063703e-07 1.0216505e-08 1.6991299e-07 1.217816e-07 -3.4953506 0 53255 -3.4953506 -3.4953506 -2.1983698e-09 -2.8242509e-09 -2.1487179e-09 -1.6221406e-09 -3.4953506 0 Loop time of 0.933476 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49534790719 -3.49535055875 -3.49535055875 Force two-norm initial, final = 0.00438437 3.45295e-13 Force max component initial, final = 0.00362921 2.08822e-13 Final line search alpha, max atom move = 1 2.08822e-13 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77405 | 0.77405 | 0.77405 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039045 | 0.039045 | 0.039045 | 0.0 | 4.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.06 Other | | 0.1197 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 53255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53255 -3.4957873 -3.4957873 -33.251341 9.1290914 -1.2830355 -107.60008 -3.4957873 0 53300 -3.4957996 -3.4957996 6.4248377 11.555995 -0.64989842 8.3684168 -3.4957996 0 53400 -3.4957997 -3.4957997 0.061580727 0.053490402 -0.015763176 0.14701495 -3.4957997 0 53500 -3.4957997 -3.4957997 -0.00093221038 0.00076510981 -0.00091619639 -0.0026455445 -3.4957997 0 53600 -3.4957997 -3.4957997 -1.0889455e-05 1.8457734e-05 9.5164891e-07 -5.2077748e-05 -3.4957997 0 53611 -3.4957997 -3.4957997 1.4432536e-08 -2.282584e-07 -1.3975041e-07 4.1130642e-07 -3.4957997 0 Loop time of 0.779714 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49578733318 -3.49579973793 -3.49579973793 Force two-norm initial, final = 0.00952263 2.21671e-09 Force max component initial, final = 0.00795587 4.39016e-10 Final line search alpha, max atom move = 0.5 2.19508e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64729 | 0.64729 | 0.64729 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032713 | 0.032713 | 0.032713 | 0.0 | 4.20 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.06 Other | | 0.09913 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 53611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53611 -3.4964697 -3.4964697 -50.049959 13.535952 -0.74527008 -162.94056 -3.4964697 0 53700 -3.4964989 -3.4964989 -0.2239068 -0.26317095 0.17774835 -0.58629781 -3.4964989 0 53800 -3.4964989 -3.4964989 -0.0013110662 -0.0037080087 0.00091705331 -0.0011422433 -3.4964989 0 53900 -3.4964989 -3.4964989 -3.5264187e-06 -3.0112902e-06 -7.4432466e-06 -1.2471949e-07 -3.4964989 0 54000 -3.4964989 -3.4964989 4.4529698e-08 -8.8508726e-08 -2.7593953e-08 2.4969177e-07 -3.4964989 0 54002 -3.4964989 -3.4964989 9.8565677e-10 4.2939179e-09 9.4081426e-10 -2.2777618e-09 -3.4964989 0 Loop time of 0.888445 on 1 procs for 391 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49646972632 -3.49649887727 -3.49649887727 Force two-norm initial, final = 0.0144486 4.72866e-12 Force max component initial, final = 0.0120461 9.72522e-13 Final line search alpha, max atom move = 0.5 4.86261e-13 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73665 | 0.73665 | 0.73665 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037145 | 0.037145 | 0.037145 | 0.0 | 4.18 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.114 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54002 -3.4974044 -3.4974044 -69.918717 15.880426 -4.6959636 -220.94061 -3.4974044 0 54100 -3.4974582 -3.4974582 0.83102136 1.2523342 -0.9616639 2.2023937 -3.4974582 0 54200 -3.4974583 -3.4974583 0.032658054 0.12613316 0.17288544 -0.20104444 -3.4974583 0 54300 -3.4974583 -3.4974583 0.00039464863 -0.0016850263 0.0013358017 0.0015331704 -3.4974583 0 54358 -3.4974583 -3.4974583 2.1777873e-05 1.7465598e-05 2.4597195e-05 2.3270826e-05 -3.4974583 0 Loop time of 0.782315 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49740437821 -3.49745825287 -3.49745825287 Force two-norm initial, final = 0.0195414 5.09966e-08 Force max component initial, final = 0.0163308 1.10271e-08 Final line search alpha, max atom move = 0.5 5.51356e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64982 | 0.64982 | 0.64982 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032656 | 0.032656 | 0.032656 | 0.0 | 4.17 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.06 Other | | 0.09924 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54358 -3.4986059 -3.4986059 -85.326103 19.722331 -0.9623934 -274.73825 -3.4986059 0 54400 -3.4986907 -3.4986907 -1.6595414 4.735366 -20.146138 10.432148 -3.4986907 0 54500 -3.4986913 -3.4986913 0.0049882082 0.003201663 -0.0041793379 0.0159423 -3.4986913 0 54600 -3.4986913 -3.4986913 0.00023678292 8.2365124e-05 0.00065838645 -3.0402813e-05 -3.4986913 0 54700 -3.4986913 -3.4986913 3.4635849e-06 5.2469856e-06 2.0597266e-06 3.0840423e-06 -3.4986913 0 54761 -3.4986913 -3.4986913 -8.6284079e-09 -2.5898119e-10 -1.7249949e-08 -8.3762935e-09 -3.4986913 0 Loop time of 0.910368 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 = -3.49860589982 -3.49869134169 -3.49869134169 Force two-norm initial, final = 0.0243611 3.10542e-12 Force max component initial, final = 0.0203016 1.27428e-12 Final line search alpha, max atom move = 1 1.27428e-12 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75479 | 0.75479 | 0.75479 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037962 | 0.037962 | 0.037962 | 0.0 | 4.17 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.117 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54761 -3.5000882 -3.5000882 -103.54579 19.393341 -0.76933256 -329.26139 -3.5000882 0 54800 -3.5002117 -3.5002117 -3.9777719 -7.6712907 7.5741536 -11.836179 -3.5002117 0 54900 -3.5002134 -3.5002134 0.014246673 0.056547016 0.87043881 -0.88424581 -3.5002134 0 55000 -3.5002134 -3.5002134 0.032437313 0.071392865 0.074113199 -0.048194126 -3.5002134 0 55100 -3.5002134 -3.5002134 0.00088521898 0.0016549362 0.00084894445 0.00015177629 -3.5002134 0 55116 -3.5002134 -3.5002134 2.270031e-06 -2.5988733e-05 7.7339785e-05 -4.4540958e-05 -3.5002134 0 Loop time of 0.807089 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50008816442 -3.5002134463 -3.5002134463 Force two-norm initial, final = 0.0292301 2.25899e-08 Force max component initial, final = 0.0243222 5.71092e-09 Final line search alpha, max atom move = 0.5 2.85546e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66939 | 0.66939 | 0.66939 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 4.17 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.06 Other | | 0.1034 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55116 -3.5018676 -3.5018676 -121.04927 18.446604 -0.25512083 -381.33929 -3.5018676 0 55200 -3.5020398 -3.5020398 -0.057368978 -0.089743254 0.77041485 -0.85277853 -3.5020398 0 55300 -3.5020398 -3.5020398 -0.00015058751 0.0027765037 -0.0057835343 0.0025552681 -3.5020398 0 55400 -3.5020398 -3.5020398 2.1518853e-05 9.6576952e-05 -2.6095343e-05 -5.9250492e-06 -3.5020398 0 55478 -3.5020398 -3.5020398 -9.2915295e-08 -1.7982712e-07 6.6063608e-08 -1.6498238e-07 -3.5020398 0 Loop time of 0.807111 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50186761586 -3.50203984926 -3.50203984926 Force two-norm initial, final = 0.0339426 1.01303e-10 Force max component initial, final = 0.0281576 2.28208e-11 Final line search alpha, max atom move = 0.5 1.14104e-11 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67057 | 0.67057 | 0.67057 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 4.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.1021 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55478 -3.5039544 -3.5039544 -139.35387 12.804341 0.48561487 -431.35156 -3.5039544 0 55500 -3.5041633 -3.5041633 -22.384384 -1.8464563 -81.12224 15.815545 -3.5041633 0 55600 -3.5041804 -3.5041804 -1.8710477 -0.44236065 -2.8523982 -2.3183843 -3.5041804 0 55700 -3.5041805 -3.5041805 -0.33378535 -0.23002666 -0.66472225 -0.10660713 -3.5041805 0 55800 -3.5041805 -3.5041805 -0.053824701 -0.066465115 -0.063911042 -0.031097945 -3.5041805 0 55900 -3.5041805 -3.5041805 0.00017226328 0.00029902802 0.00015888 5.8881833e-05 -3.5041805 0 55909 -3.5041805 -3.5041805 0.00031378257 0.00047204284 -0.00010152431 0.00057082916 -3.5041805 0 Loop time of 0.980241 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50395442468 -3.50418047295 -3.50418047295 Force two-norm initial, final = 0.0384884 5.59695e-08 Force max component initial, final = 0.0318353 4.21298e-08 Final line search alpha, max atom move = 1 4.21298e-08 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81206 | 0.81206 | 0.81206 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041162 | 0.041162 | 0.041162 | 0.0 | 4.20 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.1263 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55909 -3.5063507 -3.5063507 -156.63972 3.6306314 2.5016222 -476.05142 -3.5063507 0 56000 -3.5066316 -3.5066316 0.65932511 -0.29809217 1.4887099 0.78735764 -3.5066316 0 56100 -3.5066317 -3.5066317 -0.23080087 -0.18093364 -0.34045104 -0.17101794 -3.5066317 0 56200 -3.5066317 -3.5066317 0.0088148518 -0.0073238451 0.0044523011 0.029316099 -3.5066317 0 56264 -3.5066317 -3.5066317 6.1822768e-06 -0.00013011846 0.0011735636 -0.0010248983 -3.5066317 0 Loop time of 0.77188 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50635066032 -3.50663167308 -3.50663167308 Force two-norm initial, final = 0.0426156 3.38563e-07 Force max component initial, final = 0.0351152 8.65206e-08 Final line search alpha, max atom move = 0.5 4.32603e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64072 | 0.64072 | 0.64072 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03242 | 0.03242 | 0.03242 | 0.0 | 4.20 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.06 Other | | 0.09821 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56264 -3.5090266 -3.5090266 -169.67018 -7.6816862 7.8649669 -509.19381 -3.5090266 0 56300 -3.5093501 -3.5093501 -4.3469346 39.110672 12.112012 -64.263488 -3.5093501 0 56400 -3.5093567 -3.5093567 -0.76372292 -0.63660876 -0.36670975 -1.2878503 -3.5093567 0 56500 -3.5093567 -3.5093567 0.0080517255 0.0085616595 0.0094662989 0.0061272181 -3.5093567 0 56600 -3.5093567 -3.5093567 -7.3831125e-06 -1.3585265e-05 -0.00013692859 0.00012836452 -3.5093567 0 56619 -3.5093567 -3.5093567 6.7131523e-09 6.2428429e-06 -1.0039758e-05 3.8170543e-06 -3.5093567 0 Loop time of 0.80259 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50902662572 -3.50935669237 -3.50935669237 Force two-norm initial, final = 0.045804 2.72446e-09 Force max component initial, final = 0.0375377 7.39714e-10 Final line search alpha, max atom move = 0.5 3.69857e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66494 | 0.66494 | 0.66494 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033558 | 0.033558 | 0.033558 | 0.0 | 4.18 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.1034 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56619 -3.5119084 -3.5119084 -178.2705 -25.243285 15.698235 -525.26646 -3.5119084 0 56700 -3.5122691 -3.5122691 5.7210048 6.9976657 8.3345248 1.8308238 -3.5122691 0 56800 -3.5122692 -3.5122692 -0.26278532 0.19354183 -0.47017571 -0.51172208 -3.5122692 0 56900 -3.5122692 -3.5122692 -0.0096143597 -0.03355926 -0.0034243785 0.0081405594 -3.5122692 0 56974 -3.5122692 -3.5122692 -3.0106953e-06 0.00083580339 -0.00050204672 -0.00034278876 -3.5122692 0 Loop time of 0.782184 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51190842685 -3.5122692321 -3.5122692321 Force two-norm initial, final = 0.0475317 3.87386e-07 Force max component initial, final = 0.0386985 9.79999e-08 Final line search alpha, max atom move = 0.5 4.89999e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64895 | 0.64895 | 0.64895 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032762 | 0.032762 | 0.032762 | 0.0 | 4.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.06 Other | | 0.09992 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56974 -3.5148484 -3.5148484 -177.78883 -47.973218 28.146814 -513.54007 -3.5148484 0 57000 -3.5151772 -3.5151772 -1.3627563 -29.214535 10.96254 14.163725 -3.5151772 0 57100 -3.515198 -3.515198 0.20308398 3.3676149 1.6980391 -4.456402 -3.515198 0 57200 -3.5151983 -3.5151983 0.71079267 0.6696019 0.32402758 1.1387485 -3.5151983 0 57300 -3.5151983 -3.5151983 0.0025902293 0.0378212 0.14953021 -0.17958072 -3.5151983 0 57400 -3.5151983 -3.5151983 0.001032042 -0.00034296533 0.0031050374 0.00033405381 -3.5151983 0 57413 -3.5151983 -3.5151983 -5.6899487e-06 0.00032262585 -0.00057048937 0.00023079367 -3.5151983 0 Loop time of 0.982884 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51484837299 -3.51519831175 -3.51519831175 Force two-norm initial, final = 0.046856 8.05562e-08 Force max component initial, final = 0.0378105 4.19786e-08 Final line search alpha, max atom move = 1 4.19786e-08 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81511 | 0.81511 | 0.81511 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 4.18 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.06 Other | | 0.1259 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 57413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57413 -3.5175882 -3.5175882 -166.33276 -75.930498 44.868425 -467.93621 -3.5175882 0 57500 -3.5178751 -3.5178751 -8.4989738 -15.387992 1.3480467 -11.456976 -3.5178751 0 57600 -3.5178759 -3.5178759 -0.33964915 -0.1700505 -0.55845588 -0.29044106 -3.5178759 0 57700 -3.517876 -3.517876 -0.11739037 0.024983019 -0.16521832 -0.21193582 -3.517876 0 57800 -3.517876 -3.517876 -0.0054656961 0.0032056175 -0.0037834754 -0.01581923 -3.517876 0 57855 -3.517876 -3.517876 -1.9160483e-06 -9.6525794e-06 3.9492859e-06 -4.4851566e-08 -3.517876 0 Loop time of 0.977451 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51758824532 -3.51787596017 -3.51787596017 Force two-norm initial, final = 0.0430551 4.19614e-09 Force max component initial, final = 0.0344323 8.64751e-10 Final line search alpha, max atom move = 0.5 4.32375e-10 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8107 | 0.8107 | 0.8107 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041095 | 0.041095 | 0.041095 | 0.0 | 4.20 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.1249 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 57855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57855 -3.5197917 -3.5197917 -131.27326 -102.22228 70.500848 -362.09835 -3.5197917 0 57900 -3.5199636 -3.5199636 -1.800331 -15.240678 -8.1199955 17.959681 -3.5199636 0 58000 -3.5199654 -3.5199654 0.049672418 0.96240136 -0.45238312 -0.36100098 -3.5199654 0 58100 -3.5199654 -3.5199654 0.0031453148 0.0034549031 0.0029646282 0.0030164132 -3.5199654 0 58200 -3.5199654 -3.5199654 -5.7803128e-06 -1.5227545e-05 -3.5154924e-06 1.4020994e-06 -3.5199654 0 58210 -3.5199654 -3.5199654 -2.5473741e-07 -5.895435e-06 1.7138746e-06 3.4173483e-06 -3.5199654 0 Loop time of 0.784198 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51979173345 -3.51996540436 -3.51996540436 Force two-norm initial, final = 0.034394 8.20759e-10 Force max component initial, final = 0.0266304 4.33428e-10 Final line search alpha, max atom move = 0.5 2.16714e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65098 | 0.65098 | 0.65098 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032915 | 0.032915 | 0.032915 | 0.0 | 4.20 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.09967 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 58210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58210 -3.5211232 -3.5211232 -81.894485 -128.35924 97.335152 -214.65937 -3.5211232 0 58300 -3.5211834 -3.5211834 -0.39393079 -0.04766149 -0.15640132 -0.97772956 -3.5211834 0 58400 -3.5211834 -3.5211834 0.0036324364 0.0091018472 0.0017043023 9.1159594e-05 -3.5211834 0 58500 -3.5211834 -3.5211834 -4.3284461e-06 -3.7294863e-05 -3.1230661e-05 5.5540185e-05 -3.5211834 0 58565 -3.5211834 -3.5211834 -6.1797689e-11 -2.0048855e-07 3.1870153e-07 -1.1839837e-07 -3.5211834 0 Loop time of 0.788296 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52112316394 -3.52118337466 -3.52118337466 Force two-norm initial, final = 0.0229754 1.07959e-10 Force max component initial, final = 0.0157809 2.3663e-11 Final line search alpha, max atom move = 0.5 1.18315e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65474 | 0.65474 | 0.65474 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032678 | 0.032678 | 0.032678 | 0.0 | 4.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.06 Other | | 0.1003 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 58565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58565 -3.521435 -3.521435 -17.016233 -129.75171 123.00145 -44.298443 -3.521435 0 58600 -3.5214398 -3.5214398 3.470201 1.0102498 7.7601454 1.6402077 -3.5214398 0 58700 -3.5214398 -3.5214398 -0.0034512791 0.0065808486 -0.0082559516 -0.0086787343 -3.5214398 0 58800 -3.5214398 -3.5214398 -6.2874585e-06 -2.7925051e-05 1.625452e-05 -7.1918445e-06 -3.5214398 0 58900 -3.5214398 -3.5214398 5.0121646e-08 7.4830617e-08 9.8600887e-09 6.5674231e-08 -3.5214398 0 58930 -3.5214398 -3.5214398 2.5233438e-09 2.3772738e-09 1.8291477e-09 3.3636099e-09 -3.5214398 0 Loop time of 0.811713 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52143498126 -3.52143982266 -3.52143982266 Force two-norm initial, final = 0.0137646 9.15977e-13 Force max component initial, final = 0.00953666 2.47226e-13 Final line search alpha, max atom move = 0.5 1.23613e-13 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67593 | 0.67593 | 0.67593 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 4.12 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.06 Other | | 0.1017 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 58930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58930 -3.520745 -3.520745 46.74461 8.8592839 7.1061667 124.26838 -3.520745 0 59000 -3.5207636 -3.5207636 0.07158489 0.21582954 0.052478673 -0.053553541 -3.5207636 0 59100 -3.5207636 -3.5207636 7.4438679e-05 0.0014004405 -0.00057710939 -0.0006000151 -3.5207636 0 59105 -3.5207636 -3.5207636 9.4724463e-05 0.0001173131 -9.7026401e-05 0.00026388669 -3.5207636 0 Loop time of 0.389721 on 1 procs for 175 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52074503404 -3.52076360889 -3.52076360889 Force two-norm initial, final = 0.0115294 1.08418e-07 Force max component initial, final = 0.00913323 1.93939e-08 Final line search alpha, max atom move = 0.5 9.69693e-09 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32418 | 0.32418 | 0.32418 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 4.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.06 Other | | 0.04929 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 59105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59105 -3.5200514 -3.5200514 48.675451 -115.72656 130.8169 130.93601 -3.5200514 0 59200 -3.5200736 -3.5200736 -0.18826505 -0.20526347 -0.14735515 -0.21217653 -3.5200736 0 59300 -3.5200736 -3.5200736 -4.06659e-05 -5.9043716e-05 4.753057e-05 -0.00011048456 -3.5200736 0 59400 -3.5200736 -3.5200736 3.6323527e-07 2.1413926e-06 -8.437657e-07 -2.0792112e-07 -3.5200736 0 59500 -3.5200736 -3.5200736 -2.0376144e-09 -1.7251497e-09 -2.958548e-09 -1.4291456e-09 -3.5200736 0 59529 -3.5200736 -3.5200736 2.7644191e-09 1.706464e-09 5.2409439e-09 1.3458495e-09 -3.5200736 0 Loop time of 0.960227 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52005136305 -3.52007363839 -3.52007363839 Force two-norm initial, final = 0.0176252 4.58883e-13 Force max component initial, final = 0.00962441 3.85199e-13 Final line search alpha, max atom move = 1 3.85199e-13 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79742 | 0.79742 | 0.79742 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039947 | 0.039947 | 0.039947 | 0.0 | 4.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.1222 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 59529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59529 -3.5188921 -3.5188921 82.279199 -101.76189 128.38168 220.2178 -3.5188921 0 59600 -3.5189478 -3.5189478 -0.40197215 -0.51320475 1.711576 -2.4042877 -3.5189478 0 59700 -3.5189478 -3.5189478 -0.022002482 0.065413647 -0.089391255 -0.042029838 -3.5189478 0 59800 -3.5189478 -3.5189478 -0.0073064444 -0.0046212003 -0.0043104589 -0.012987674 -3.5189478 0 59900 -3.5189478 -3.5189478 2.6446924e-05 5.623637e-05 5.2643793e-05 -2.9539391e-05 -3.5189478 0 60000 -3.5189478 -3.5189478 6.5416661e-08 4.4166158e-07 3.9109798e-07 -6.3650957e-07 -3.5189478 0 60073 -3.5189478 -3.5189478 -1.5649072e-08 -1.5230958e-08 -2.0519754e-08 -1.1196505e-08 -3.5189478 0 Loop time of 1.23916 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 = -3.51889213223 -3.51894779707 -3.51894779707 Force two-norm initial, final = 0.0235041 3.08027e-12 Force max component initial, final = 0.0161891 1.50856e-12 Final line search alpha, max atom move = 1 1.50856e-12 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051538 | 0.051538 | 0.051538 | 0.0 | 4.16 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.06 Other | | 0.1588 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 60073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60073 -3.5176019 -3.5176019 93.880926 -84.423903 113.37831 252.68837 -3.5176019 0 60100 -3.5176703 -3.5176703 -3.2476015 -9.2349215 2.1956649 -2.7035478 -3.5176703 0 60200 -3.5176726 -3.5176726 0.0050418477 0.69734207 -0.11196905 -0.57024748 -3.5176726 0 60300 -3.5176726 -3.5176726 -0.005829243 -0.0070698648 -0.0012725598 -0.0091453044 -3.5176726 0 60373 -3.5176726 -3.5176726 -2.4557841e-05 8.250385e-05 -1.1000437e-05 -0.00014517694 -3.5176726 0 Loop time of 0.679487 on 1 procs for 300 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5176019306 -3.51767259318 -3.51767259318 Force two-norm initial, final = 0.0253406 1.82757e-08 Force max component initial, final = 0.0185801 1.06742e-08 Final line search alpha, max atom move = 1 1.06742e-08 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56315 | 0.56315 | 0.56315 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028388 | 0.028388 | 0.028388 | 0.0 | 4.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.06 Other | | 0.08746 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 60373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60373 -3.5163876 -3.5163876 89.099208 -69.704341 94.791923 242.21004 -3.5163876 0 60400 -3.5164499 -3.5164499 -3.7057601 -5.3623326 -8.0301117 2.2751639 -3.5164499 0 60500 -3.5164521 -3.5164521 0.35652849 0.069639556 0.071307566 0.92863834 -3.5164521 0 60600 -3.5164521 -3.5164521 -0.0092602946 -0.0097400171 -0.0066592546 -0.011381612 -3.5164521 0 60608 -3.5164521 -3.5164521 -0.0016123107 0.0015198995 0.00084677883 -0.0072036105 -3.5164521 0 Loop time of 0.554013 on 1 procs for 235 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 = -3.51638762111 -3.51645210621 -3.51645210621 Force two-norm initial, final = 0.0237722 9.18712e-07 Force max component initial, final = 0.017814 5.29783e-07 Final line search alpha, max atom move = 1 5.29783e-07 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4589 | 0.4589 | 0.4589 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 4.15 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.06 Other | | 0.07166 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 60608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60608 -3.5153662 -3.5153662 76.579566 -51.866918 75.879602 205.72601 -3.5153662 0 60700 -3.5154131 -3.5154131 1.4121189 1.1822145 2.4689588 0.58518335 -3.5154131 0 60800 -3.5154131 -3.5154131 0.024544015 0.016513234 0.019072518 0.038046293 -3.5154131 0 60900 -3.5154131 -3.5154131 0.0027572568 0.0061004442 0.0021614927 9.8335374e-06 -3.5154131 0 60963 -3.5154131 -3.5154131 8.5638166e-07 -1.1456843e-05 -4.2972255e-05 5.6998244e-05 -3.5154131 0 Loop time of 0.814161 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51536623294 -3.51541309251 -3.51541309251 Force two-norm initial, final = 0.0199833 1.40472e-08 Force max component initial, final = 0.0151343 4.19296e-09 Final line search alpha, max atom move = 0.5 2.09648e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67514 | 0.67514 | 0.67514 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033946 | 0.033946 | 0.033946 | 0.0 | 4.17 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.1045 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 60963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60963 -3.5145987 -3.5145987 56.725964 -37.053635 52.713479 154.51805 -3.5145987 0 61000 -3.5146253 -3.5146253 0.090146443 1.7949378 -0.70113105 -0.82336747 -3.5146253 0 61100 -3.5146255 -3.5146255 0.0074189057 0.021645361 0.0011610878 -0.0005497317 -3.5146255 0 61200 -3.5146255 -3.5146255 -9.4926626e-05 0.0018481678 -0.0018053548 -0.00032759285 -3.5146255 0 61240 -3.5146255 -3.5146255 -0.00024895051 -0.00065096724 2.8262119e-05 -0.00012414641 -3.5146255 0 Loop time of 0.609309 on 1 procs for 277 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 = -3.51459873981 -3.51462553104 -3.51462553104 Force two-norm initial, final = 0.0149037 5.12184e-08 Force max component initial, final = 0.0113696 4.79087e-08 Final line search alpha, max atom move = 1 4.79087e-08 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50585 | 0.50585 | 0.50585 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025535 | 0.025535 | 0.025535 | 0.0 | 4.19 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.06 Other | | 0.07745 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 61240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61240 -3.5141174 -3.5141174 34.934489 -23.584926 31.352837 97.035556 -3.5141174 0 61300 -3.5141281 -3.5141281 0.87096147 0.80634486 0.13356096 1.6729786 -3.5141281 0 61400 -3.5141282 -3.5141282 0.061079923 0.18486455 0.071076275 -0.072701053 -3.5141282 0 61500 -3.5141282 -3.5141282 -0.0026173528 -0.0020732165 -0.0011682789 -0.0046105629 -3.5141282 0 61596 -3.5141282 -3.5141282 2.8068846e-07 -1.14079e-06 1.1486288e-06 8.3422664e-07 -3.5141282 0 Loop time of 0.811879 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51411743575 -3.51412815073 -3.51412815073 Force two-norm initial, final = 0.009329 7.27887e-09 Force max component initial, final = 0.00714109 1.31482e-09 Final line search alpha, max atom move = 0.5 6.5741e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67357 | 0.67357 | 0.67357 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 4.14 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.06 Other | | 0.1041 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 61596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61596 -3.5139378 -3.5139378 15.588159 -7.8887018 15.351535 39.301644 -3.5139378 0 61600 -3.513939 -3.513939 -5.8422685 -6.4068901 -5.3324206 -5.7874947 -3.513939 0 61700 -3.5139395 -3.5139395 0.054835604 0.10465083 0.023602196 0.036253787 -3.5139395 0 61800 -3.5139395 -3.5139395 -4.8451529e-05 -0.0016883305 0.0058355989 -0.004292623 -3.5139395 0 61900 -3.5139395 -3.5139395 -0.00021780383 -5.3256878e-05 -0.00027578931 -0.00032436531 -3.5139395 0 61951 -3.5139395 -3.5139395 -2.0649022e-07 1.9714364e-05 -1.9342599e-05 -9.9123637e-07 -3.5139395 0 Loop time of 0.823212 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51393777955 -3.51393945857 -3.51393945857 Force two-norm initial, final = 0.00376173 5.45335e-09 Force max component initial, final = 0.0028926 1.45106e-09 Final line search alpha, max atom move = 0.5 7.25528e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68404 | 0.68404 | 0.68404 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033772 | 0.033772 | 0.033772 | 0.0 | 4.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.06 Other | | 0.1048 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 61951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61951 -3.5140613 -3.5140613 -9.0657091 3.7515969 -7.7875306 -23.161194 -3.5140613 0 62000 -3.5140619 -3.5140619 0.050113304 0.086593703 0.11091986 -0.047173647 -3.5140619 0 62100 -3.5140619 -3.5140619 4.465427e-05 0.00027055796 -4.9632923e-05 -8.6962224e-05 -3.5140619 0 62200 -3.5140619 -3.5140619 3.4868748e-07 8.3137639e-08 3.344581e-07 6.2846671e-07 -3.5140619 0 62235 -3.5140619 -3.5140619 -1.4106049e-09 -2.0239449e-09 -1.0878009e-09 -1.1200687e-09 -3.5140619 0 Loop time of 0.639363 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 = -3.51406128777 -3.51406188649 -3.51406188649 Force two-norm initial, final = 0.00218437 3.38682e-13 Force max component initial, final = 0.00170474 1.48964e-13 Final line search alpha, max atom move = 1 1.48964e-13 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53209 | 0.53209 | 0.53209 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 4.11 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.06 Other | | 0.08056 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 62235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62235 -3.5144865 -3.5144865 -30.262794 18.276694 -27.090452 -81.974624 -3.5144865 0 62300 -3.5144942 -3.5144942 -0.010506183 0.13554403 -0.10978645 -0.057276137 -3.5144942 0 62400 -3.5144942 -3.5144942 -0.0027245525 0.0015682848 -0.0075309308 -0.0022110114 -3.5144942 0 62500 -3.5144942 -3.5144942 -8.7864098e-05 -3.4350466e-05 -0.00018961241 -3.9629416e-05 -3.5144942 0 62600 -3.5144942 -3.5144942 1.8423438e-07 5.4290785e-07 8.9333993e-08 -7.9538693e-08 -3.5144942 0 62700 -3.5144942 -3.5144942 5.0210633e-09 7.2944939e-09 1.0324295e-08 -2.5555987e-09 -3.5144942 0 62767 -3.5144942 -3.5144942 -1.0581029e-09 -5.2145141e-10 -5.130774e-10 -2.1397798e-09 -3.5144942 0 Loop time of 1.22993 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 = -3.5144864892 -3.51449419064 -3.51449419064 Force two-norm initial, final = 0.00779997 1.96644e-13 Force max component initial, final = 0.00603344 1.57492e-13 Final line search alpha, max atom move = 1 1.57492e-13 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051138 | 0.051138 | 0.051138 | 0.0 | 4.16 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.1566 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 62767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62767 -3.5152007 -3.5152007 -47.924236 34.79735 -45.417684 -133.15238 -3.5152007 0 62800 -3.5152217 -3.5152217 0.16513303 9.8684835 0.29067332 -9.6637578 -3.5152217 0 62900 -3.5152221 -3.5152221 0.050479991 0.054609474 0.070674828 0.026155672 -3.5152221 0 63000 -3.5152221 -3.5152221 3.3591382e-05 4.5226101e-05 -3.4599641e-05 9.0147684e-05 -3.5152221 0 63100 -3.5152221 -3.5152221 -1.3607894e-07 -2.7765082e-07 -6.3977505e-08 -6.660851e-08 -3.5152221 0 63101 -3.5152221 -3.5152221 6.8347292e-08 2.9961796e-09 7.7926907e-08 1.2411879e-07 -3.5152221 0 Loop time of 0.763064 on 1 procs for 334 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51520074137 -3.51522212823 -3.51522212823 Force two-norm initial, final = 0.0128635 1.39655e-11 Force max component initial, final = 0.00979931 9.13471e-12 Final line search alpha, max atom move = 1 9.13471e-12 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63349 | 0.63349 | 0.63349 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031758 | 0.031758 | 0.031758 | 0.0 | 4.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.05 Other | | 0.09727 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 63101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63101 -3.5161752 -3.5161752 -67.097312 44.322109 -64.601923 -181.01212 -3.5161752 0 63200 -3.5162149 -3.5162149 0.99193524 1.0502862 1.1392291 0.78629041 -3.5162149 0 63300 -3.5162149 -3.5162149 -0.010490399 -0.060824238 0.10646631 -0.077113266 -3.5162149 0 63400 -3.5162149 -3.5162149 -0.00081349004 -0.0033047805 0.00041070748 0.00045360295 -3.5162149 0 63414 -3.5162149 -3.5162149 -0.00033898472 0.0002885882 -0.00049771134 -0.00080783102 -3.5162149 0 Loop time of 0.726406 on 1 procs for 313 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51617516729 -3.51621491842 -3.51621491842 Force two-norm initial, final = 0.0174681 1.22209e-07 Force max component initial, final = 0.0133196 5.94454e-08 Final line search alpha, max atom move = 1 5.94454e-08 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60307 | 0.60307 | 0.60307 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 4.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.09267 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 63414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63414 -3.5173529 -3.5173529 -78.250149 59.992486 -81.95403 -212.7889 -3.5173529 0 63500 -3.5174095 -3.5174095 0.51720267 2.6644729 2.3359589 -3.4488238 -3.5174095 0 63600 -3.5174097 -3.5174097 -0.3153592 -0.40689713 -0.44219706 -0.09698341 -3.5174097 0 63700 -3.5174097 -3.5174097 -0.00547572 -0.0043810761 0.022051794 -0.034097878 -3.5174097 0 63770 -3.5174097 -3.5174097 -5.9874255e-07 -4.0552864e-05 3.1753411e-05 7.0032255e-06 -3.5174097 0 Loop time of 0.809571 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5173529139 -3.51740969338 -3.51740969338 Force two-norm initial, final = 0.020862 1.64118e-07 Force max component initial, final = 0.0156548 2.81697e-08 Final line search alpha, max atom move = 0.5 1.40849e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67294 | 0.67294 | 0.67294 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033434 | 0.033434 | 0.033434 | 0.0 | 4.13 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.1026 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 63770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63770 -3.5186306 -3.5186306 -85.149391 73.526643 -98.839058 -230.13576 -3.5186306 0 63800 -3.5186945 -3.5186945 -3.1083267 14.520812 -8.295673 -15.55012 -3.5186945 0 63900 -3.5186968 -3.5186968 0.18155254 0.12523153 -0.02754717 0.44697327 -3.5186968 0 64000 -3.5186968 -3.5186968 0.0038924538 0.0036627481 0.0055282584 0.002486355 -3.5186968 0 64100 -3.5186968 -3.5186968 0.00050413876 0.00020778207 0.00047764961 0.0008269846 -3.5186968 0 64126 -3.5186968 -3.5186968 -4.8837099e-08 -5.6383239e-07 1.5038291e-06 -1.086508e-06 -3.5186968 0 Loop time of 0.817017 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51863055435 -3.51869683203 -3.51869683203 Force two-norm initial, final = 0.0228719 5.0008e-09 Force max component initial, final = 0.0169271 1.19333e-09 Final line search alpha, max atom move = 0.5 5.96663e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67887 | 0.67887 | 0.67887 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033719 | 0.033719 | 0.033719 | 0.0 | 4.13 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.1038 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 64126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64126 -3.5198351 -3.5198351 -76.737856 91.446225 -112.46555 -209.19424 -3.5198351 0 64200 -3.5198922 -3.5198922 -0.20015628 -0.12349946 -0.11242247 -0.36454692 -3.5198922 0 64300 -3.5198922 -3.5198922 0.011317023 0.010361439 0.0068971041 0.016692525 -3.5198922 0 64400 -3.5198922 -3.5198922 -2.8534541e-05 -1.2657123e-05 -3.4302633e-05 -3.8643868e-05 -3.5198922 0 64425 -3.5198922 -3.5198922 -9.6851902e-06 1.8918875e-06 -5.6241339e-06 -2.5323324e-05 -3.5198922 0 Loop time of 0.659994 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51983509079 -3.51989221878 -3.51989221878 Force two-norm initial, final = 0.0219961 2.97599e-09 Force max component initial, final = 0.0153829 1.86224e-09 Final line search alpha, max atom move = 0.5 9.31122e-10 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55034 | 0.55034 | 0.55034 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 4.11 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Other | | 0.08204 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 64425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64425 -3.5206955 -3.5206955 -53.868872 106.51917 -120.97155 -147.15424 -3.5206955 0 64500 -3.5207249 -3.5207249 -1.7405096 -2.1245836 -3.3661588 0.26921369 -3.5207249 0 64600 -3.5207249 -3.5207249 0.090417928 0.34784986 -0.050308596 -0.026287478 -3.5207249 0 64700 -3.5207249 -3.5207249 0.00080501289 0.0018694657 0.00095436716 -0.00040879422 -3.5207249 0 64780 -3.5207249 -3.5207249 -4.8244604e-07 5.3612118e-05 -3.5917825e-05 -1.9141631e-05 -3.5207249 0 Loop time of 0.795962 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52069545784 -3.52072491511 -3.52072491511 Force two-norm initial, final = 0.018015 1.28096e-08 Force max component initial, final = 0.0108185 3.9399e-09 Final line search alpha, max atom move = 0.5 1.96995e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66303 | 0.66303 | 0.66303 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032897 | 0.032897 | 0.032897 | 0.0 | 4.13 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.09949 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 64780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64780 -3.5208772 -3.5208772 -9.6204075 120.62323 -120.27824 -29.206208 -3.5208772 0 64800 -3.5208804 -3.5208804 -1.3139069 -3.0310637 -1.097184 0.18652698 -3.5208804 0 64900 -3.5208804 -3.5208804 -0.0125399 0.0013327155 -0.0077096701 -0.031242746 -3.5208804 0 65000 -3.5208804 -3.5208804 2.5917385e-06 -6.5454515e-06 2.0208577e-05 -5.8879098e-06 -3.5208804 0 65100 -3.5208804 -3.5208804 7.7651846e-08 2.5605371e-08 8.244517e-08 1.24905e-07 -3.5208804 0 65161 -3.5208804 -3.5208804 -1.237937e-09 -2.5765069e-09 -8.464556e-10 -2.9084851e-10 -3.5208804 0 Loop time of 0.858286 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 = -3.52087716857 -3.52088043345 -3.52088043345 Force two-norm initial, final = 0.0128091 2.18059e-13 Force max component initial, final = 0.0088667 1.8934e-13 Final line search alpha, max atom move = 1 1.8934e-13 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71483 | 0.71483 | 0.71483 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035147 | 0.035147 | 0.035147 | 0.0 | 4.10 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.1077 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 65161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65161 -3.5200932 -3.5200932 53.202925 126.94071 -108.39891 141.06697 -3.5200932 0 65200 -3.5201182 -3.5201182 1.3260732 -1.8839501 4.4633949 1.3987749 -3.5201182 0 65300 -3.5201185 -3.5201185 0.03015982 0.097941911 -0.037608059 0.030145607 -3.5201185 0 65400 -3.5201185 -3.5201185 8.6766356e-05 6.348242e-05 0.00012520281 7.1613832e-05 -3.5201185 0 65500 -3.5201185 -3.5201185 2.1539868e-07 9.485447e-08 2.205859e-07 3.3075568e-07 -3.5201185 0 65600 -3.5201185 -3.5201185 -6.2113969e-09 -4.9986136e-09 -1.0893951e-08 -2.741626e-09 -3.5201185 0 65646 -3.5201185 -3.5201185 -6.6488562e-10 8.7504205e-10 -1.9196922e-09 -9.5000674e-10 -3.5201185 0 Loop time of 1.08989 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 = -3.5200932179 -3.52011849872 -3.52011849872 Force two-norm initial, final = 0.0178994 1.85652e-13 Force max component initial, final = 0.0103692 1.4116e-13 Final line search alpha, max atom move = 1 1.4116e-13 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90568 | 0.90568 | 0.90568 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045146 | 0.045146 | 0.045146 | 0.0 | 4.14 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.07 Other | | 0.1382 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 65646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65646 -3.5182891 -3.5182891 121.85911 119.06325 -87.635511 334.14958 -3.5182891 0 65700 -3.5184147 -3.5184147 0.30425189 1.474873 0.16855636 -0.73067367 -3.5184147 0 65800 -3.5184151 -3.5184151 0.62630217 0.59653901 0.80721346 0.47515405 -3.5184151 0 65900 -3.5184151 -3.5184151 -0.00018204429 -0.0031292548 -0.0023645048 0.0049476267 -3.5184151 0 66000 -3.5184151 -3.5184151 -6.2722568e-06 5.4964604e-05 -7.4513954e-05 7.3257923e-07 -3.5184151 0 66017 -3.5184151 -3.5184151 1.8160923e-07 5.6957861e-06 3.885676e-06 -9.0366345e-06 -3.5184151 0 Loop time of 0.835202 on 1 procs for 371 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5182891101 -3.51841506542 -3.51841506542 Force two-norm initial, final = 0.0326855 1.40396e-08 Force max component initial, final = 0.0245652 2.75263e-09 Final line search alpha, max atom move = 0.5 1.37632e-09 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69226 | 0.69226 | 0.69226 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 4.21 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.1072 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 66017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66017 -3.5157244 -3.5157244 179.9917 99.023311 -62.24017 503.19197 -3.5157244 0 66100 -3.5159903 -3.5159903 -0.40069203 -3.1403305 2.2670572 -0.32880276 -3.5159903 0 66200 -3.5159904 -3.5159904 -0.0064629378 -0.011562195 0.023947996 -0.031774614 -3.5159904 0 66277 -3.5159904 -3.5159904 0.00022930732 -0.00079461367 0.0014030029 7.9532709e-05 -3.5159904 0 Loop time of 0.578934 on 1 procs for 260 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51572436748 -3.51599040189 -3.51599040189 Force two-norm initial, final = 0.0470576 1.42581e-07 Force max component initial, final = 0.037004 1.03232e-07 Final line search alpha, max atom move = 1 1.03232e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4803 | 0.4803 | 0.4803 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024422 | 0.024422 | 0.024422 | 0.0 | 4.22 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.06 Other | | 0.07383 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 66277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66277 -3.5128055 -3.5128055 215.60276 69.752736 -39.552452 616.60799 -3.5128055 0 66300 -3.5131616 -3.5131616 17.701482 -75.622215 -12.163223 140.88989 -3.5131616 0 66400 -3.5131803 -3.5131803 0.41044477 -1.5680054 0.36659834 2.4327413 -3.5131803 0 66500 -3.5131804 -3.5131804 0.13981828 0.15751528 0.15536165 0.10657792 -3.5131804 0 66600 -3.5131804 -3.5131804 0.00090849717 0.0025643321 -0.00027294439 0.00043410379 -3.5131804 0 66700 -3.5131804 -3.5131804 0.00027718046 0.00031015133 0.00026725243 0.00025413763 -3.5131804 0 66800 -3.5131804 -3.5131804 -3.4056003e-07 -4.7774703e-07 -2.7623631e-07 -2.6769673e-07 -3.5131804 0 66900 -3.5131804 -3.5131804 4.4215273e-09 5.4957296e-09 7.2278689e-09 5.4098329e-10 -3.5131804 0 66907 -3.5131804 -3.5131804 4.1286105e-09 7.2640371e-09 5.3295572e-09 -2.0776285e-10 -3.5131804 0 Loop time of 1.45964 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51280547842 -3.51318036302 -3.51318036302 Force two-norm initial, final = 0.0566185 6.83167e-13 Force max component initial, final = 0.0453654 5.34785e-13 Final line search alpha, max atom move = 1 5.34785e-13 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061646 | 0.061646 | 0.061646 | 0.0 | 4.22 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.1894 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 66907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66907 -3.5098748 -3.5098748 224.44544 39.462072 -22.763048 656.6373 -3.5098748 0 67000 -3.510288 -3.510288 -0.65168767 -2.3510257 -0.70715203 1.1031147 -3.510288 0 67100 -3.5102881 -3.5102881 0.54236987 0.28818046 0.70398989 0.63493926 -3.5102881 0 67200 -3.5102881 -3.5102881 -0.0012002523 0.0034484118 0.0064939431 -0.013543112 -3.5102881 0 67234 -3.5102881 -3.5102881 0.00056839471 0.00021141897 0.0058089875 -0.0043152223 -3.5102881 0 Loop time of 0.733728 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50987475555 -3.51028809416 -3.51028809416 Force two-norm initial, final = 0.0598567 6.8906e-07 Force max component initial, final = 0.0483379 4.27873e-07 Final line search alpha, max atom move = 1 4.27873e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60791 | 0.60791 | 0.60791 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030905 | 0.030905 | 0.030905 | 0.0 | 4.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.06 Other | | 0.09441 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 67234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67234 -3.5071297 -3.5071297 216.00061 10.856699 -11.053786 648.1989 -3.5071297 0 67300 -3.5075231 -3.5075231 -0.2364701 0.8502694 -0.05597846 -1.5037012 -3.5075231 0 67400 -3.5075234 -3.5075234 0.052521847 0.086812034 -0.43614685 0.50690035 -3.5075234 0 67500 -3.5075235 -3.5075235 0.06633326 0.069256765 0.023661241 0.10608177 -3.5075235 0 67595 -3.5075235 -3.5075235 -2.1121354e-06 4.9575356e-06 -2.4866614e-05 1.3572672e-05 -3.5075235 0 Loop time of 0.830678 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50712969814 -3.50752345085 -3.50752345085 Force two-norm initial, final = 0.0586846 1.1788e-07 Force max component initial, final = 0.047746 2.44969e-08 Final line search alpha, max atom move = 0.5 1.22485e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68813 | 0.68813 | 0.68813 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 4.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.06 Other | | 0.1071 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 67595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67595 -3.5046625 -3.5046625 200.18637 -2.3473699 -4.1063678 607.01286 -3.5046625 0 67600 -3.5049091 -3.5049091 -33.328811 -5.4956591 6.9068171 -101.39759 -3.5049091 0 67700 -3.5050034 -3.5050034 -0.95006088 0.03535369 -2.2230447 -0.66249159 -3.5050034 0 67800 -3.5050034 -3.5050034 0.014222857 0.02131438 0.0079015725 0.013452617 -3.5050034 0 67900 -3.5050034 -3.5050034 -0.00019288578 -8.5936844e-05 -0.00011012076 -0.00038259974 -3.5050034 0 68000 -3.5050034 -3.5050034 -9.6733532e-06 -4.0641533e-06 -1.5159618e-05 -9.7962885e-06 -3.5050034 0 68032 -3.5050034 -3.5050034 2.8139261e-07 2.5020531e-07 -1.3041268e-06 1.8980993e-06 -3.5050034 0 Loop time of 0.990891 on 1 procs for 437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50466245814 -3.50500342279 -3.50500342279 Force two-norm initial, final = 0.0546604 2.23306e-10 Force max component initial, final = 0.0447398 1.39894e-10 Final line search alpha, max atom move = 1 1.39894e-10 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82124 | 0.82124 | 0.82124 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 4.21 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.1271 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 68032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68032 -3.5025031 -3.5025031 178.1804 -13.553736 -0.26600359 548.36093 -3.5025031 0 68100 -3.5027789 -3.5027789 0.77146368 -5.8671561 2.850584 5.3309631 -3.5027789 0 68200 -3.5027799 -3.5027799 0.33952942 -1.7572442 1.8276024 0.94823006 -3.5027799 0 68300 -3.5027799 -3.5027799 0.053794265 0.23238452 -0.19948556 0.12848383 -3.5027799 0 68400 -3.5027799 -3.5027799 -0.055416974 -0.061336168 -0.054688924 -0.050225832 -3.5027799 0 68500 -3.5027799 -3.5027799 -9.1176506e-07 8.8475749e-06 -9.5568368e-06 -2.0260332e-06 -3.5027799 0 68514 -3.5027799 -3.5027799 3.8512996e-05 7.7021976e-05 1.2401055e-05 2.6115958e-05 -3.5027799 0 Loop time of 1.06348 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50250311001 -3.50277990438 -3.50277990438 Force two-norm initial, final = 0.0491046 7.3662e-09 Force max component initial, final = 0.040441 5.68388e-09 Final line search alpha, max atom move = 1 5.68388e-09 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88265 | 0.88265 | 0.88265 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044735 | 0.044735 | 0.044735 | 0.0 | 4.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.1353 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 68514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68514 -3.5006593 -3.5006593 152.70601 -20.213806 0.6199142 477.71193 -3.5006593 0 68600 -3.5008703 -3.5008703 0.70599752 0.94222391 0.59958378 0.57618488 -3.5008703 0 68700 -3.5008704 -3.5008704 0.00038261406 0.00070325704 0.00074975929 -0.00030517416 -3.5008704 0 68736 -3.5008704 -3.5008704 -9.0098507e-05 -4.6244794e-05 4.6395269e-05 -0.000270446 -3.5008704 0 Loop time of 0.492169 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50065933608 -3.5008703712 -3.5008703712 Force two-norm initial, final = 0.0426452 9.33748e-08 Force max component initial, final = 0.0352503 1.9956e-08 Final line search alpha, max atom move = 0.5 9.97801e-09 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40897 | 0.40897 | 0.40897 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 4.20 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.06 Other | | 0.06215 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 68736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68736 -3.4991138 -3.4991138 127.42224 -23.821722 2.2318409 403.8566 -3.4991138 0 68800 -3.4992651 -3.4992651 -11.302922 -18.459449 -12.990986 -2.4583315 -3.4992651 0 68900 -3.4992666 -3.4992666 -0.8906869 -0.68661393 -1.3298307 -0.65561605 -3.4992666 0 69000 -3.4992666 -3.4992666 -0.22483928 -0.14609257 -0.2386234 -0.28980186 -3.4992666 0 69100 -3.4992666 -3.4992666 0.0066734227 0.035532361 -0.019303305 0.0037912126 -3.4992666 0 69200 -3.4992666 -3.4992666 7.1399524e-06 1.1703706e-05 2.673248e-06 7.0429027e-06 -3.4992666 0 69300 -3.4992666 -3.4992666 7.9241954e-10 -1.6625707e-09 4.9929576e-09 -9.5312829e-10 -3.4992666 0 69339 -3.4992666 -3.4992666 -1.9463709e-09 -4.0911465e-09 -2.11994e-09 3.7197391e-10 -3.4992666 0 Loop time of 1.37943 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 = -3.49911383711 -3.49926662156 -3.49926662156 Force two-norm initial, final = 0.0359862 4.34236e-13 Force max component initial, final = 0.0298152 3.02178e-13 Final line search alpha, max atom move = 1 3.02178e-13 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058414 | 0.058414 | 0.058414 | 0.0 | 4.23 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.06 Other | | 0.1787 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 69339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69339 -3.4978517 -3.4978517 103.03622 -24.723408 2.2874235 331.54464 -3.4978517 0 69400 -3.4979558 -3.4979558 0.81065005 -0.6422765 0.59811637 2.4761103 -3.4979558 0 69500 -3.4979559 -3.4979559 0.014527668 -0.0085788387 0.012867602 0.039294241 -3.4979559 0 69600 -3.4979559 -3.4979559 0.0011224703 0.0010732347 0.0017369856 0.00055719049 -3.4979559 0 69700 -3.4979559 -3.4979559 -1.2151506e-06 -3.3335873e-06 -1.38547e-07 -1.7331737e-07 -3.4979559 0 69732 -3.4979559 -3.4979559 -4.8641251e-07 -1.9042359e-06 1.8415083e-06 -1.3965098e-06 -3.4979559 0 Loop time of 0.89792 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4978516713 -3.49795594267 -3.49795594267 Force two-norm initial, final = 0.0294908 2.25099e-10 Force max component initial, final = 0.0244872 1.40699e-10 Final line search alpha, max atom move = 1 1.40699e-10 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74351 | 0.74351 | 0.74351 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037914 | 0.037914 | 0.037914 | 0.0 | 4.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.1158 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 69732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69732 -3.4968578 -3.4968578 80.21641 -21.703385 1.1195432 261.23307 -3.4968578 0 69800 -3.4969235 -3.4969235 0.3249449 -0.1721387 0.12951247 1.0174609 -3.4969235 0 69900 -3.4969235 -3.4969235 0.0025248887 -0.0030469174 -0.0069285128 0.017550096 -3.4969235 0 70000 -3.4969235 -3.4969235 0.00080219575 0.00043394647 0.00046903392 0.0015036069 -3.4969235 0 70100 -3.4969235 -3.4969235 -4.9806702e-07 1.0861582e-06 1.3351003e-06 -3.9154595e-06 -3.4969235 0 70200 -3.4969235 -3.4969235 -5.8772875e-09 -9.4121091e-09 -6.5034578e-08 5.6814824e-08 -3.4969235 0 70238 -3.4969235 -3.4969235 1.220914e-09 9.763253e-10 -8.6629875e-11 2.7730465e-09 -3.4969235 0 Loop time of 1.15489 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 = -3.49685781844 -3.49692354564 -3.49692354564 Force two-norm initial, final = 0.0232061 2.62131e-13 Force max component initial, final = 0.0193011 2.04886e-13 Final line search alpha, max atom move = 1 2.04886e-13 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95655 | 0.95655 | 0.95655 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048401 | 0.048401 | 0.048401 | 0.0 | 4.19 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.1491 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 70238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70238 -3.4961186 -3.4961186 58.98924 -17.760476 1.5923109 193.13589 -3.4961186 0 70300 -3.4961552 -3.4961552 2.3300428 -0.5681466 0.48151191 7.0767632 -3.4961552 0 70400 -3.4961554 -3.4961554 -0.50688888 -0.55239376 -0.56753132 -0.40074157 -3.4961554 0 70500 -3.4961554 -3.4961554 0.0011631768 0.011491183 0.0040826314 -0.012084284 -3.4961554 0 70593 -3.4961554 -3.4961554 -3.7719119e-06 -7.8750175e-05 0.00031015139 -0.00024271695 -3.4961554 0 Loop time of 0.816302 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49611864806 -3.49615537269 -3.49615537269 Force two-norm initial, final = 0.0171604 9.93153e-08 Force max component initial, final = 0.0142738 2.29264e-08 Final line search alpha, max atom move = 0.5 1.14632e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67624 | 0.67624 | 0.67624 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 4.22 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.105 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 70593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70593 -3.4956234 -3.4956234 39.23508 -12.226944 0.40506215 129.52712 -3.4956234 0 70600 -3.495637 -3.495637 -0.19253775 8.085975 -3.0616247 -5.6019635 -3.495637 0 70700 -3.4956401 -3.4956401 0.016608598 -0.2892884 0.57931291 -0.24019871 -3.4956401 0 70800 -3.4956401 -3.4956401 0.003512243 0.0019124148 -0.0014449378 0.010069252 -3.4956401 0 70900 -3.4956401 -3.4956401 -0.00047443306 -0.00043472425 -0.00048940339 -0.00049917155 -3.4956401 0 70948 -3.4956401 -3.4956401 -1.4594722e-06 1.5801326e-06 -1.9066178e-05 1.3107629e-05 -3.4956401 0 Loop time of 0.793399 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49562340622 -3.49564013575 -3.49564013575 Force two-norm initial, final = 0.0114783 8.91567e-09 Force max component initial, final = 0.00957487 2.17665e-09 Final line search alpha, max atom move = 0.5 1.08833e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6574 | 0.6574 | 0.6574 | 0.0 | 82.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 4.23 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.06 Other | | 0.1018 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 70948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70948 -3.4953664 -3.4953664 20.341512 -5.2217064 0.25514966 65.991092 -3.4953664 0 71000 -3.4953709 -3.4953709 0.088612299 -0.22583476 0.24579827 0.24587339 -3.4953709 0 71100 -3.4953709 -3.4953709 -0.00084446011 -0.0018838262 0.0019383801 -0.0025879343 -3.4953709 0 71124 -3.4953709 -3.4953709 7.9383248e-06 9.1913891e-05 7.4179094e-05 -0.00014227801 -3.4953709 0 Loop time of 0.383673 on 1 procs for 176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49536641113 -3.49537093703 -3.49537093703 Force two-norm initial, final = 0.00587264 3.98637e-08 Force max component initial, final = 0.00487891 1.05191e-08 Final line search alpha, max atom move = 0.5 5.25953e-09 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31894 | 0.31894 | 0.31894 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016116 | 0.016116 | 0.016116 | 0.0 | 4.20 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.06 Other | | 0.04835 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108690 ave 108690 max 108690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108690 Ave neighs/atom = 936.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 71124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71124 -3.4953431 -3.4953431 3.3229297 0.98291902 0.71829827 8.2675717 -3.4953431 0 71200 -3.4953432 -3.4953432 0.009551438 0.05616489 0.020229584 -0.04774016 -3.4953432 0 71300 -3.4953432 -3.4953432 3.0159402e-05 0.00011296985 6.5001908e-05 -8.7493553e-05 -3.4953432 0 71400 -3.4953432 -3.4953432 5.7970116e-07 5.2981076e-07 1.0236203e-06 1.8567242e-07 -3.4953432 0 71484 -3.4953432 -3.4953432 -1.0023933e-09 -3.3832638e-11 1.9671015e-09 -4.9404489e-09 -3.4953432 0 Loop time of 0.801067 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49534313522 -3.49534319586 -3.49534319586 Force two-norm initial, final = 0.000710696 8.25498e-13 Force max component initial, final = 0.000611293 3.65291e-13 Final line search alpha, max atom move = 0.5 1.82645e-13 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6635 | 0.6635 | 0.6635 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033861 | 0.033861 | 0.033861 | 0.0 | 4.23 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.06 Other | | 0.1031 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 71484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71484 -3.4955518 -3.4955518 -14.300909 5.2880187 0.5789106 -48.769656 -3.4955518 0 71500 -3.4955543 -3.4955543 0.42896825 0.58077459 1.0914485 -0.38531837 -3.4955543 0 71600 -3.4955545 -3.4955545 -0.098836822 0.058015696 -0.058789919 -0.29573624 -3.4955545 0 71700 -3.4955545 -3.4955545 2.1617528e-05 -0.00035707614 0.00015147564 0.00027045308 -3.4955545 0 71800 -3.4955545 -3.4955545 1.4290977e-06 2.4611137e-06 1.5438659e-06 2.8231354e-07 -3.4955545 0 71840 -3.4955545 -3.4955545 9.1484798e-09 7.5748271e-10 5.8299562e-09 2.0858e-08 -3.4955545 0 Loop time of 0.813547 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49555182234 -3.49555449003 -3.49555449003 Force two-norm initial, final = 0.00438154 6.06582e-11 Force max component initial, final = 0.003606 1.48602e-11 Final line search alpha, max atom move = 0.5 7.43008e-12 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67261 | 0.67261 | 0.67261 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 4.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.1057 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 71840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71840 -3.4959965 -3.4959965 -33.551467 9.4518053 -1.1175838 -108.98862 -3.4959965 0 71900 -3.4960091 -3.4960091 -0.2069258 -1.5866063 0.31864694 0.64718194 -3.4960091 0 72000 -3.4960091 -3.4960091 0.007300746 0.010374735 0.0052902189 0.0062372842 -3.4960091 0 72100 -3.4960091 -3.4960091 -5.5225671e-05 4.8625509e-05 -4.3920206e-05 -0.00017038232 -3.4960091 0 72200 -3.4960091 -3.4960091 -2.5440983e-07 -2.4062684e-07 -2.5920238e-07 -2.6340027e-07 -3.4960091 0 72207 -3.4960091 -3.4960091 -1.6892098e-08 -2.573472e-08 1.2105172e-08 -3.7046746e-08 -3.4960091 0 Loop time of 0.802838 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49599646872 -3.4960090978 -3.4960090978 Force two-norm initial, final = 0.0096351 1.80419e-11 Force max component initial, final = 0.0080581 3.60144e-12 Final line search alpha, max atom move = 0.5 1.80072e-12 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66538 | 0.66538 | 0.66538 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034017 | 0.034017 | 0.034017 | 0.0 | 4.24 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.06 Other | | 0.1029 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 72207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72207 -3.4966841 -3.4966841 -52.281677 11.932644 -2.7641852 -166.01349 -3.4966841 0 72300 -3.4967139 -3.4967139 0.46321654 1.2449675 0.1598264 -0.015144247 -3.4967139 0 72400 -3.4967139 -3.4967139 -0.00091739649 -0.0069652303 0.0046463031 -0.00043326234 -3.4967139 0 72500 -3.4967139 -3.4967139 2.5848156e-05 0.00075762835 -0.0007503221 7.0238215e-05 -3.4967139 0 72563 -3.4967139 -3.4967139 -7.4671609e-08 -1.9700209e-07 -2.2565612e-07 1.9864338e-07 -3.4967139 0 Loop time of 0.799073 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49668408432 -3.49671389326 -3.49671389326 Force two-norm initial, final = 0.0146676 5.19501e-10 Force max component initial, final = 0.0122726 1.0057e-10 Final line search alpha, max atom move = 0.5 5.02852e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66123 | 0.66123 | 0.66123 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03381 | 0.03381 | 0.03381 | 0.0 | 4.23 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.06 Other | | 0.1035 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 72563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72563 -3.4976255 -3.4976255 -66.805061 19.097655 -0.6869395 -218.8259 -3.4976255 0 72600 -3.4976784 -3.4976784 0.38261437 6.9436705 0.7100604 -6.5058877 -3.4976784 0 72700 -3.4976792 -3.4976792 0.068776154 0.12510625 0.0075975014 0.073624714 -3.4976792 0 72800 -3.4976792 -3.4976792 -1.7935435e-05 -0.00045481189 -2.9888259e-06 0.00040399441 -3.4976792 0 72900 -3.4976792 -3.4976792 -9.7389676e-06 -1.8524002e-05 1.5428218e-06 -1.2235722e-05 -3.4976792 0 73000 -3.4976792 -3.4976792 4.202837e-08 8.6049812e-09 4.896887e-08 6.8511258e-08 -3.4976792 0 73100 -3.4976792 -3.4976792 3.1820487e-09 6.0984738e-09 5.3940818e-09 -1.9464096e-09 -3.4976792 0 73128 -3.4976792 -3.4976792 7.2808681e-09 9.2543681e-09 5.9459247e-09 6.6423114e-09 -3.4976792 0 Loop time of 1.30981 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 = -3.49762554947 -3.49767922843 -3.49767922843 Force two-norm initial, final = 0.0194367 9.96817e-13 Force max component initial, final = 0.0161734 6.8379e-13 Final line search alpha, max atom move = 1 6.8379e-13 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055551 | 0.055551 | 0.055551 | 0.0 | 4.24 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.1723 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 73128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73128 -3.4988335 -3.4988335 -87.190619 18.751709 -3.8418844 -276.48168 -3.4988335 0 73200 -3.4989198 -3.4989198 0.4863386 0.24200976 1.3614994 -0.14449341 -3.4989198 0 73300 -3.4989198 -3.4989198 -0.037511215 -0.061171279 -0.076017531 0.024655165 -3.4989198 0 73399 -3.4989198 -3.4989198 0.0007956548 -0.00044668516 0.0019707371 0.00086291246 -3.4989198 0 Loop time of 0.628739 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49883345731 -3.49891979688 -3.49891979688 Force two-norm initial, final = 0.0245003 1.75058e-07 Force max component initial, final = 0.0204293 1.45573e-07 Final line search alpha, max atom move = 1 1.45573e-07 Iterations, force evaluations = 271 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51917 | 0.51917 | 0.51917 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026738 | 0.026738 | 0.026738 | 0.0 | 4.25 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.06 Other | | 0.08241 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 73399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73399 -3.5003234 -3.5003234 -104.22878 19.377263 -2.1958991 -329.86769 -3.5003234 0 73400 -3.5003339 -3.5003339 98.810189 92.456842 87.348793 116.62493 -3.5003339 0 73500 -3.5004493 -3.5004493 -0.41421825 -2.1912967 -0.37233772 1.3209797 -3.5004493 0 73600 -3.5004494 -3.5004494 7.9950763e-05 -0.0026183631 0.0048401749 -0.0019819595 -3.5004494 0 73700 -3.5004494 -3.5004494 6.1293183e-05 2.9006184e-05 0.0001030972 5.1776164e-05 -3.5004494 0 73800 -3.5004494 -3.5004494 4.575751e-06 1.0482702e-05 1.8895643e-06 1.3549872e-06 -3.5004494 0 73900 -3.5004494 -3.5004494 8.0214282e-09 -4.9212567e-09 2.2309865e-08 6.6756766e-09 -3.5004494 0 73987 -3.5004494 -3.5004494 1.4143107e-09 -6.8837409e-11 3.3632158e-09 9.4855384e-10 -3.5004494 0 Loop time of 1.35672 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50032342665 -3.50044936695 -3.50044936695 Force two-norm initial, final = 0.0292954 2.72241e-13 Force max component initial, final = 0.0243656 2.48331e-13 Final line search alpha, max atom move = 1 2.48331e-13 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057818 | 0.057818 | 0.057818 | 0.0 | 4.26 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.1773 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 73987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73987 -3.502109 -3.502109 -120.07787 19.218845 0.84696918 -380.29942 -3.502109 0 74000 -3.5022565 -3.5022565 44.449515 32.828354 49.902833 50.617359 -3.5022565 0 74100 -3.5022815 -3.5022815 0.24248078 0.33304261 -0.66349002 1.0578897 -3.5022815 0 74200 -3.5022816 -3.5022816 0.0035985004 -0.017740242 0.0077306835 0.020805059 -3.5022816 0 74233 -3.5022816 -3.5022816 -0.0050166279 -0.0038953672 -0.018970191 0.0078156744 -3.5022816 0 Loop time of 0.561877 on 1 procs for 246 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 = -3.50210898015 -3.50228157332 -3.50228157332 Force two-norm initial, final = 0.0338924 1.60643e-06 Force max component initial, final = 0.028079 1.40005e-06 Final line search alpha, max atom move = 1 1.40005e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46524 | 0.46524 | 0.46524 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 4.21 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.06 Other | | 0.07258 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 74233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74233 -3.5041996 -3.5041996 -137.40829 14.439748 1.9265901 -428.59122 -3.5041996 0 74300 -3.5044239 -3.5044239 -2.5749108 -4.2958187 -2.3161274 -1.1127862 -3.5044239 0 74400 -3.5044249 -3.5044249 -0.087787115 -0.55133963 -0.22024611 0.5082244 -3.5044249 0 74500 -3.504425 -3.504425 0.04316125 0.033872875 0.07366122 0.021949655 -3.504425 0 74591 -3.504425 -3.504425 0.00037175468 0.00034632105 0.00035469022 0.00041425276 -3.504425 0 Loop time of 0.810385 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50419960328 -3.50442495534 -3.50442495534 Force two-norm initial, final = 0.0383154 1.88595e-07 Force max component initial, final = 0.0316295 4.28824e-08 Final line search alpha, max atom move = 0.5 2.14412e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66929 | 0.66929 | 0.66929 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034307 | 0.034307 | 0.034307 | 0.0 | 4.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.1062 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 74591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74591 -3.506593 -3.506593 -156.16123 4.0615669 1.5311608 -474.07642 -3.506593 0 74600 -3.5068164 -3.5068164 -12.026152 5.7271674 109.29009 -151.09571 -3.5068164 0 74700 -3.5068718 -3.5068718 0.77450042 0.06013688 2.2397915 0.02357292 -3.5068718 0 74800 -3.5068719 -3.5068719 0.011430277 0.039675151 -0.019005621 0.0136213 -3.5068719 0 74900 -3.5068719 -3.5068719 0.00054179357 -0.00027887268 0.00013712086 0.0017671325 -3.5068719 0 74946 -3.5068719 -3.5068719 -2.8104831e-06 5.5254151e-05 5.6720181e-06 -6.9357618e-05 -3.5068719 0 Loop time of 0.818134 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50659298574 -3.50687186362 -3.50687186362 Force two-norm initial, final = 0.0424573 2.39412e-08 Force max component initial, final = 0.0349674 5.11591e-09 Final line search alpha, max atom move = 0.5 2.55795e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67436 | 0.67436 | 0.67436 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03537 | 0.03537 | 0.03537 | 0.0 | 4.32 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.1078 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109178 ave 109178 max 109178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109178 Ave neighs/atom = 941.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 74946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74946 -3.5092527 -3.5092527 -168.36536 -7.1154204 6.8455909 -504.82627 -3.5092527 0 75000 -3.509576 -3.509576 -4.7404421 13.92151 -20.258019 -7.8848174 -3.509576 0 75100 -3.5095771 -3.5095771 0.1348235 1.280252 -0.19594048 -0.67984107 -3.5095771 0 75200 -3.5095771 -3.5095771 0.041219589 0.029400022 0.056998381 0.037260365 -3.5095771 0 75300 -3.5095771 -3.5095771 -1.1625475e-06 -0.0018766605 -0.00031756329 0.0021907362 -3.5095771 0 75302 -3.5095771 -3.5095771 1.2143168e-06 4.5082833e-05 1.8236955e-06 -4.3263579e-05 -3.5095771 0 Loop time of 0.796859 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50925267789 -3.50957709893 -3.50957709893 Force two-norm initial, final = 0.0454301 4.56077e-08 Force max component initial, final = 0.0372137 1.14049e-08 Final line search alpha, max atom move = 0.5 5.70245e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65866 | 0.65866 | 0.65866 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034011 | 0.034011 | 0.034011 | 0.0 | 4.27 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.06 Other | | 0.1036 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 75302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75302 -3.5120961 -3.5120961 -177.60584 -25.670641 13.05235 -520.19924 -3.5120961 0 75400 -3.5124449 -3.5124449 -2.9342495 -5.2371934 4.8673497 -8.4329048 -3.5124449 0 75500 -3.5124455 -3.5124455 -0.59434706 -0.12730294 -0.85606039 -0.79967786 -3.5124455 0 75600 -3.5124455 -3.5124455 -0.016222003 0.010899034 0.029192282 -0.088757325 -3.5124455 0 75700 -3.5124455 -3.5124455 0.00087379653 0.0021217333 -0.00018653676 0.000686193 -3.5124455 0 75800 -3.5124455 -3.5124455 7.4422764e-06 -1.1470314e-05 1.3729676e-05 2.0067467e-05 -3.5124455 0 75900 -3.5124455 -3.5124455 6.4054052e-08 9.7952248e-08 7.6019864e-08 1.8190043e-08 -3.5124455 0 75943 -3.5124455 -3.5124455 -4.0725842e-09 -3.4744621e-09 -1.1222354e-08 2.4790632e-09 -3.5124455 0 Loop time of 1.42216 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51209610168 -3.51244549737 -3.51244549737 Force two-norm initial, final = 0.0470032 8.97545e-13 Force max component initial, final = 0.0383232 8.26276e-13 Final line search alpha, max atom move = 1 8.26276e-13 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060891 | 0.060891 | 0.060891 | 0.0 | 4.28 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.1847 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 75943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75943 -3.514958 -3.514958 -172.99698 -46.745668 27.165484 -499.41077 -3.514958 0 76000 -3.515287 -3.515287 7.5044503 3.2237849 6.2822044 13.007362 -3.515287 0 76100 -3.5152881 -3.5152881 -0.077022443 -0.079530385 -0.041656006 -0.10988094 -3.5152881 0 76200 -3.5152881 -3.5152881 -0.0037218103 -0.0094050285 -0.0090594362 0.0072990337 -3.5152881 0 76300 -3.5152881 -3.5152881 6.8118589e-05 0.00012833145 6.9624984e-05 6.3993378e-06 -3.5152881 0 76400 -3.5152881 -3.5152881 1.5525275e-06 6.1944845e-06 1.9164277e-07 -1.7285448e-06 -3.5152881 0 76500 -3.5152881 -3.5152881 4.7186454e-07 3.9957179e-07 2.0607998e-07 8.0994186e-07 -3.5152881 0 76600 -3.5152881 -3.5152881 -8.9056527e-09 -3.4685019e-08 -3.5315081e-09 1.1499569e-08 -3.5152881 0 76601 -3.5152881 -3.5152881 2.8308493e-08 2.7424776e-08 2.2798246e-08 3.4702457e-08 -3.5152881 0 Loop time of 1.48547 on 1 procs for 658 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51495795476 -3.51528810323 -3.51528810323 Force two-norm initial, final = 0.0455824 4.11939e-12 Force max component initial, final = 0.0367689 2.55522e-12 Final line search alpha, max atom move = 1 2.55522e-12 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2273 | 1.2273 | 1.2273 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063475 | 0.063475 | 0.063475 | 0.0 | 4.27 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.06 Other | | 0.1936 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 76601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76601 -3.5175663 -3.5175663 -157.84243 -73.820079 44.281147 -443.98836 -3.5175663 0 76700 -3.5178249 -3.5178249 1.8095204 -4.7453064 2.6586488 7.515219 -3.5178249 0 76800 -3.5178251 -3.5178251 0.067929913 0.15663273 0.05869199 -0.011534975 -3.5178251 0 76900 -3.5178251 -3.5178251 0.0043911633 0.0017675956 0.0028125578 0.0085933365 -3.5178251 0 76927 -3.5178251 -3.5178251 -0.00097934465 -0.0039199211 0.00091252399 6.9363195e-05 -3.5178251 0 Loop time of 0.731982 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 = -3.5175663475 -3.51782514118 -3.51782514118 Force two-norm initial, final = 0.0409254 4.55801e-07 Force max component initial, final = 0.0326696 2.8828e-07 Final line search alpha, max atom move = 1 2.8828e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60526 | 0.60526 | 0.60526 | 0.0 | 82.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031128 | 0.031128 | 0.031128 | 0.0 | 4.25 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.06 Other | | 0.09509 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 76927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76927 -3.5195748 -3.5195748 -119.4269 -99.189928 69.758653 -328.84941 -3.5195748 0 77000 -3.519718 -3.519718 1.6691796 1.5632138 2.0922524 1.3520727 -3.519718 0 77100 -3.5197181 -3.5197181 -0.24529845 -0.33912553 -0.11898766 -0.27778215 -3.5197181 0 77200 -3.5197181 -3.5197181 0.0078775572 0.001446647 0.012724222 0.0094618028 -3.5197181 0 77282 -3.5197181 -3.5197181 6.5096334e-06 0.0002105514 0.00040283994 -0.00059386244 -3.5197181 0 Loop time of 0.802615 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51957483642 -3.5197181283 -3.5197181283 Force two-norm initial, final = 0.0314629 1.1274e-07 Force max component initial, final = 0.0241854 4.36803e-08 Final line search alpha, max atom move = 0.5 2.18401e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66301 | 0.66301 | 0.66301 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034197 | 0.034197 | 0.034197 | 0.0 | 4.26 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.06 Other | | 0.1048 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 77282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77282 -3.5206693 -3.5206693 -69.173859 -122.2244 93.415092 -178.71227 -3.5206693 0 77300 -3.520707 -3.520707 -1.7754337 5.0757874 -1.8157136 -8.5863749 -3.520707 0 77400 -3.5207102 -3.5207102 0.30859906 -0.5344594 0.56639146 0.89386511 -3.5207102 0 77500 -3.5207102 -3.5207102 -0.023776955 -0.020842512 -0.0286869 -0.021801454 -3.5207102 0 77600 -3.5207102 -3.5207102 0.00019713181 0.0002445024 0.00029908764 4.7805382e-05 -3.5207102 0 77624 -3.5207102 -3.5207102 -5.6416603e-05 -3.8331648e-05 -4.4086988e-05 -8.6831173e-05 -3.5207102 0 Loop time of 0.791181 on 1 procs for 342 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5206693185 -3.52071024514 -3.52071024514 Force two-norm initial, final = 0.019856 9.42475e-09 Force max component initial, final = 0.0131388 6.38408e-09 Final line search alpha, max atom move = 1 6.38408e-09 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65385 | 0.65385 | 0.65385 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033511 | 0.033511 | 0.033511 | 0.0 | 4.24 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.1032 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 77624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77624 -3.5207572 -3.5207572 -4.0535613 -123.29647 117.96837 -6.8325868 -3.5207572 0 77700 -3.5207595 -3.5207595 0.028087707 0.030807059 0.017571684 0.035884377 -3.5207595 0 77800 -3.5207595 -3.5207595 1.9573854e-06 1.8807785e-05 -3.2532328e-05 1.9596699e-05 -3.5207595 0 77900 -3.5207595 -3.5207595 -4.7215776e-09 1.5251071e-10 -1.1471415e-08 -2.8458289e-09 -3.5207595 0 77962 -3.5207595 -3.5207595 -9.3452661e-10 -3.5603438e-10 -9.837462e-10 -1.4637992e-09 -3.5207595 0 Loop time of 0.763399 on 1 procs for 338 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5207572331 -3.52075945076 -3.52075945076 Force two-norm initial, final = 0.012559 1.86047e-13 Force max component initial, final = 0.00906298 1.07597e-13 Final line search alpha, max atom move = 1 1.07597e-13 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63322 | 0.63322 | 0.63322 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 4.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.06 Other | | 0.09769 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 77962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77962 -3.5198378 -3.5198378 65.51108 13.268637 12.83602 170.42858 -3.5198378 0 78000 -3.5198708 -3.5198708 2.2285475 -2.1145238 -4.7998777 13.600044 -3.5198708 0 78100 -3.5198711 -3.5198711 -0.0032945905 -0.012755728 -0.003956286 0.0068282429 -3.5198711 0 78200 -3.5198711 -3.5198711 -1.2747326e-05 -5.9744032e-05 -2.7605311e-05 4.9107366e-05 -3.5198711 0 78300 -3.5198711 -3.5198711 2.3706583e-06 2.407908e-06 1.2575691e-06 3.4464977e-06 -3.5198711 0 78331 -3.5198711 -3.5198711 -3.5235542e-08 7.4304953e-08 -6.0400154e-08 -1.1961142e-07 -3.5198711 0 Loop time of 0.823894 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51983784695 -3.51987107609 -3.51987107609 Force two-norm initial, final = 0.0156908 4.00087e-11 Force max component initial, final = 0.0125273 8.79162e-12 Final line search alpha, max atom move = 0.5 4.39581e-12 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68243 | 0.68243 | 0.68243 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034918 | 0.034918 | 0.034918 | 0.0 | 4.24 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.1059 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 78331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78331 -3.5189639 -3.5189639 60.424849 -106.48916 119.50461 168.2591 -3.5189639 0 78400 -3.5189984 -3.5189984 0.92413304 0.41977516 0.75783735 1.5947866 -3.5189984 0 78500 -3.5189985 -3.5189985 0.17284057 0.3612093 0.20769892 -0.050386516 -3.5189985 0 78600 -3.5189985 -3.5189985 0.065054552 0.08531719 -0.0042483514 0.11409482 -3.5189985 0 78700 -3.5189985 -3.5189985 0.014464232 0.0015739306 0.012483385 0.029335381 -3.5189985 0 78800 -3.5189985 -3.5189985 -4.4610642e-05 -9.2383545e-05 -5.2453926e-05 1.1005544e-05 -3.5189985 0 78900 -3.5189985 -3.5189985 -9.8523385e-10 -3.048937e-09 -2.4093048e-09 2.5025402e-09 -3.5189985 0 78914 -3.5189985 -3.5189985 -4.8498916e-10 -8.7371143e-11 -3.1998274e-09 1.8322311e-09 -3.5189985 0 Loop time of 1.31956 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51896385761 -3.51899847574 -3.51899847574 Force two-norm initial, final = 0.0194782 4.04768e-13 Force max component initial, final = 0.0123699 2.35235e-13 Final line search alpha, max atom move = 1 2.35235e-13 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055913 | 0.055913 | 0.055913 | 0.0 | 4.24 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1702 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 78914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78914 -3.5176934 -3.5176934 87.424483 -94.30355 114.54168 242.03532 -3.5176934 0 79000 -3.5177608 -3.5177608 0.019871361 0.71877306 -0.71633192 0.057172944 -3.5177608 0 79100 -3.5177608 -3.5177608 -0.0041446057 0.033642986 -0.019569066 -0.026507737 -3.5177608 0 79200 -3.5177608 -3.5177608 -0.00010087474 0.00043568313 -2.438392e-05 -0.00071392342 -3.5177608 0 79284 -3.5177608 -3.5177608 -7.7553365e-06 -1.439193e-05 -6.764145e-06 -2.1099349e-06 -3.5177608 0 Loop time of 0.825523 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51769340977 -3.51776080745 -3.51776080745 Force two-norm initial, final = 0.0248155 3.74382e-09 Force max component initial, final = 0.0177966 1.05868e-09 Final line search alpha, max atom move = 0.5 5.2934e-10 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68301 | 0.68301 | 0.68301 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035 | 0.035 | 0.035 | 0.0 | 4.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.06 Other | | 0.107 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 79284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79284 -3.5163508 -3.5163508 97.097242 -78.125483 103.9965 265.4207 -3.5163508 0 79300 -3.5164226 -3.5164226 -4.4950694 -20.671133 -11.970678 19.156602 -3.5164226 0 79400 -3.5164289 -3.5164289 -0.14864685 -0.17973785 -0.15423163 -0.11197106 -3.5164289 0 79500 -3.5164289 -3.5164289 -0.0081330384 0.0055835588 -0.0045701125 -0.025412561 -3.5164289 0 79600 -3.5164289 -3.5164289 -7.8286663e-05 -9.3198197e-05 -0.00021082411 6.9162316e-05 -3.5164289 0 79640 -3.5164289 -3.5164289 1.8481745e-08 1.2919313e-06 3.201294e-07 -1.5566155e-06 -3.5164289 0 Loop time of 0.794175 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51635077469 -3.51642891811 -3.51642891811 Force two-norm initial, final = 0.0261538 1.61446e-09 Force max component initial, final = 0.0195206 3.47443e-10 Final line search alpha, max atom move = 0.5 1.73721e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 82.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033671 | 0.033671 | 0.033671 | 0.0 | 4.24 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.05 Other | | 0.1022 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 79640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79640 -3.515118 -3.515118 89.770697 -65.096375 86.56817 247.8403 -3.515118 0 79700 -3.5151858 -3.5151858 1.7153895 1.2902412 3.2121269 0.64380033 -3.5151858 0 79800 -3.5151859 -3.5151859 0.056718194 0.034926614 0.069202161 0.066025807 -3.5151859 0 79847 -3.5151859 -3.5151859 0.00031510691 -0.00029004792 0.00061544101 0.00061992765 -3.5151859 0 Loop time of 0.445957 on 1 procs for 207 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51511802932 -3.51518585496 -3.51518585496 Force two-norm initial, final = 0.0240732 2.08511e-07 Force max component initial, final = 0.0182324 4.56031e-08 Final line search alpha, max atom move = 0.5 2.28015e-08 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 4.25 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.06 Other | | 0.05683 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 79847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79847 -3.5140936 -3.5140936 76.658166 -47.898127 69.024031 208.8486 -3.5140936 0 79900 -3.5141418 -3.5141418 -4.2868963 -2.9012437 -2.6320478 -7.3273974 -3.5141418 0 80000 -3.5141421 -3.5141421 -0.72602073 -0.45355995 -0.60328953 -1.1212127 -3.5141421 0 80100 -3.5141421 -3.5141421 -0.03776746 -0.035575778 -0.043072685 -0.034653918 -3.5141421 0 80200 -3.5141421 -3.5141421 8.4942188e-05 0.0049084761 -0.0038604009 -0.00079324858 -3.5141421 0 80213 -3.5141421 -3.5141421 5.0671042e-06 5.2034117e-05 3.1817041e-05 -6.8649846e-05 -3.5141421 0 Loop time of 0.832884 on 1 procs for 366 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51409360192 -3.51414206548 -3.51414206548 Force two-norm initial, final = 0.0200771 5.70046e-08 Force max component initial, final = 0.0153678 1.62263e-08 Final line search alpha, max atom move = 0.5 8.11314e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68838 | 0.68838 | 0.68838 | 0.0 | 82.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035229 | 0.035229 | 0.035229 | 0.0 | 4.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.06 Other | | 0.1087 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 80213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80213 -3.513332 -3.513332 56.885848 -34.399558 48.269717 156.78738 -3.513332 0 80300 -3.5133591 -3.5133591 -0.24839536 0.41808642 0.59790344 -1.7611759 -3.5133591 0 80400 -3.5133591 -3.5133591 0.13364698 0.17044702 0.085801003 0.14469291 -3.5133591 0 80500 -3.5133591 -3.5133591 0.00043221374 -0.0005464109 -0.00040251805 0.0022455702 -3.5133591 0 80600 -3.5133591 -3.5133591 -4.1654874e-05 8.6605989e-06 -9.571646e-05 -3.790876e-05 -3.5133591 0 80657 -3.5133591 -3.5133591 9.7344691e-06 -1.3578418e-06 2.1413517e-05 9.1477326e-06 -3.5133591 0 Loop time of 1.00918 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51333199155 -3.51335914422 -3.51335914422 Force two-norm initial, final = 0.014951 1.73607e-09 Force max component initial, final = 0.0115395 1.57624e-09 Final line search alpha, max atom move = 1 1.57624e-09 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83427 | 0.83427 | 0.83427 | 0.0 | 82.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042847 | 0.042847 | 0.042847 | 0.0 | 4.25 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.06 Other | | 0.1314 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 80657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80657 -3.5128572 -3.5128572 34.927526 -21.960845 28.956336 97.787087 -3.5128572 0 80700 -3.5128677 -3.5128677 -3.1750153 3.2630924 -2.7120903 -10.076048 -3.5128677 0 80800 -3.5128679 -3.5128679 -0.039617386 0.17057459 -0.017068112 -0.27235864 -3.5128679 0 80900 -3.5128679 -3.5128679 -0.0021440817 0.0049149157 -0.0019553129 -0.0093918479 -3.5128679 0 81000 -3.5128679 -3.5128679 -0.00016925298 1.5621277e-05 -0.00041805249 -0.00010532773 -3.5128679 0 81021 -3.5128679 -3.5128679 -6.2808172e-08 9.1002643e-07 -2.3565337e-06 1.2580828e-06 -3.5128679 0 Loop time of 0.831173 on 1 procs for 364 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51285715849 -3.51286786877 -3.51286786877 Force two-norm initial, final = 0.00930919 4.19134e-09 Force max component initial, final = 0.00719825 8.91303e-10 Final line search alpha, max atom move = 0.5 4.45652e-10 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68726 | 0.68726 | 0.68726 | 0.0 | 82.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 4.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.1083 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 81021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81021 -3.5126813 -3.5126813 13.351199 -7.8901689 10.918393 37.025374 -3.5126813 0 81100 -3.5126828 -3.5126828 0.0025545329 0.10926509 0.071261741 -0.17286323 -3.5126828 0 81200 -3.5126828 -3.5126828 -0.0001545895 -0.00024233167 -0.00018718609 -3.425075e-05 -3.5126828 0 81300 -3.5126828 -3.5126828 -4.8118228e-07 -1.0112415e-06 2.6418745e-06 -3.0741798e-06 -3.5126828 0 81376 -3.5126828 -3.5126828 -1.7009407e-09 1.9401276e-08 -3.0858643e-07 2.8408233e-07 -3.5126828 0 Loop time of 0.775426 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51268126492 -3.51268283089 -3.51268283089 Force two-norm initial, final = 0.00352179 5.66973e-11 Force max component initial, final = 0.00272577 2.27186e-11 Final line search alpha, max atom move = 0.5 1.13593e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64473 | 0.64473 | 0.64473 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032466 | 0.032466 | 0.032466 | 0.0 | 4.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.0977 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 81376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81376 -3.5128066 -3.5128066 -6.5291081 5.6887772 -3.8286247 -21.447477 -3.5128066 0 81400 -3.5128072 -3.5128072 1.1586712 -0.91272366 3.0568565 1.3318806 -3.5128072 0 81500 -3.5128072 -3.5128072 -0.0024452847 -0.0032183504 -0.0043054276 0.00018792387 -3.5128072 0 81600 -3.5128072 -3.5128072 0.00019332742 0.00032741733 7.7885766e-05 0.00017467917 -3.5128072 0 81687 -3.5128072 -3.5128072 -5.5580219e-06 2.9056712e-07 -1.6195493e-05 -7.6913987e-07 -3.5128072 0 Loop time of 0.67675 on 1 procs for 311 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 = -3.51280660213 -3.51280718389 -3.51280718389 Force two-norm initial, final = 0.00206097 1.32359e-09 Force max component initial, final = 0.00157901 1.19232e-09 Final line search alpha, max atom move = 1 1.19232e-09 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56279 | 0.56279 | 0.56279 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028181 | 0.028181 | 0.028181 | 0.0 | 4.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.08531 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 81687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81687 -3.513232 -3.513232 -31.09364 15.788863 -25.019937 -84.049847 -3.513232 0 81700 -3.5132393 -3.5132393 2.8373686 -3.5796591 7.8402607 4.2515043 -3.5132393 0 81800 -3.51324 -3.51324 -0.10192826 -0.056911107 -0.21435039 -0.034523276 -3.51324 0 81873 -3.51324 -3.51324 0.00022413442 0.00075725455 2.5655064e-05 -0.00011050636 -3.51324 0 Loop time of 0.427426 on 1 procs for 186 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 = -3.51323203993 -3.51323999123 -3.51323999123 Force two-norm initial, final = 0.00788659 5.80852e-08 Force max component initial, final = 0.00618779 5.57431e-08 Final line search alpha, max atom move = 1 5.57431e-08 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35358 | 0.35358 | 0.35358 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018138 | 0.018138 | 0.018138 | 0.0 | 4.24 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.06 Other | | 0.05539 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 81873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81873 -3.513947 -3.513947 -48.015117 32.744594 -41.036952 -135.75299 -3.513947 0 81900 -3.5139682 -3.5139682 -0.70506624 -0.12187445 0.94841055 -2.9417348 -3.5139682 0 82000 -3.513969 -3.513969 -0.398521 -0.49922674 -0.51345043 -0.18288582 -3.513969 0 82100 -3.513969 -3.513969 0.0088982903 -0.0009125824 -0.0010450029 0.028652456 -3.513969 0 82162 -3.513969 -3.513969 0.0013112861 0.0062475561 0.00469439 -0.0070080878 -3.513969 0 Loop time of 0.646836 on 1 procs for 289 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51394701009 -3.5139689541 -3.5139689541 Force two-norm initial, final = 0.0129521 9.42735e-07 Force max component initial, final = 0.00999326 5.15902e-07 Final line search alpha, max atom move = 1 5.15902e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53621 | 0.53621 | 0.53621 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027413 | 0.027413 | 0.027413 | 0.0 | 4.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.06 Other | | 0.08272 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 82162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82162 -3.5149258 -3.5149258 -67.482921 41.20624 -58.380061 -185.27494 -3.5149258 0 82200 -3.5149664 -3.5149664 2.054006 2.7869849 -1.1787947 4.5538278 -3.5149664 0 82300 -3.514967 -3.514967 0.16478263 0.11372294 0.15685691 0.22376803 -3.514967 0 82400 -3.514967 -3.514967 0.00059508586 0.0012981019 0.0024519178 -0.0019647621 -3.514967 0 82500 -3.514967 -3.514967 0.00026482698 0.00038695372 -8.2211378e-05 0.00048973859 -3.514967 0 82517 -3.514967 -3.514967 1.6013771e-06 -8.7625056e-05 7.4418693e-05 1.8010494e-05 -3.514967 0 Loop time of 0.793967 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.514925828 -3.51496696064 -3.51496696064 Force two-norm initial, final = 0.0176412 1.47462e-08 Force max component initial, final = 0.0136367 6.44771e-09 Final line search alpha, max atom move = 0.5 3.22386e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65702 | 0.65702 | 0.65702 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034034 | 0.034034 | 0.034034 | 0.0 | 4.29 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.1023 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 82517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82517 -3.5161218 -3.5161218 -79.494099 55.479533 -74.027361 -219.93447 -3.5161218 0 82600 -3.5161819 -3.5161819 -0.63222456 -0.86196305 -2.9684423 1.9337316 -3.5161819 0 82700 -3.516182 -3.516182 -0.037009727 0.19105175 0.21030159 -0.51238252 -3.516182 0 82771 -3.516182 -3.516182 -0.0069980231 -0.024151639 0.0019722855 0.0011852845 -3.516182 0 Loop time of 0.651591 on 1 procs for 254 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51612176189 -3.51618196347 -3.51618196347 Force two-norm initial, final = 0.0212052 1.90354e-06 Force max component initial, final = 0.0161845 1.77665e-06 Final line search alpha, max atom move = 1 1.77665e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52937 | 0.52937 | 0.52937 | 0.0 | 81.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029169 | 0.029169 | 0.029169 | 0.0 | 4.48 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.05 Other | | 0.09264 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 82771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82771 -3.517444 -3.517444 -88.050247 67.370437 -89.495312 -242.02587 -3.517444 0 82800 -3.5175137 -3.5175137 15.894958 14.894874 10.580468 22.209533 -3.5175137 0 82900 -3.5175163 -3.5175163 -1.5379543 -2.2532809 -1.8205119 -0.54007024 -3.5175163 0 83000 -3.5175164 -3.5175164 -0.031828616 0.10940304 0.037527152 -0.24241604 -3.5175164 0 83100 -3.5175164 -3.5175164 0.013082652 0.030311905 0.013690185 -0.0047541344 -3.5175164 0 83200 -3.5175164 -3.5175164 -0.00065891605 -0.0010607562 -0.0011557375 0.00023974558 -3.5175164 0 83300 -3.5175164 -3.5175164 -6.5448781e-10 1.3537481e-07 1.6701182e-07 -3.0435009e-07 -3.5175164 0 83400 -3.5175164 -3.5175164 -1.4794639e-09 -2.9598389e-09 1.9880132e-09 -3.4665661e-09 -3.5175164 0 83408 -3.5175164 -3.5175164 -1.150056e-10 1.205391e-10 -8.5849404e-11 -3.7970649e-10 -3.5175164 0 Loop time of 1.43229 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51744404638 -3.51751635627 -3.51751635627 Force two-norm initial, final = 0.0235303 1.53993e-13 Force max component initial, final = 0.0178058 3.74371e-14 Final line search alpha, max atom move = 1 3.74371e-14 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061447 | 0.061447 | 0.061447 | 0.0 | 4.29 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1877 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 83408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83408 -3.5187363 -3.5187363 -83.867762 82.596156 -102.2657 -231.93374 -3.5187363 0 83500 -3.5188039 -3.5188039 0.18658181 1.1928612 0.096736833 -0.72985262 -3.5188039 0 83600 -3.5188039 -3.5188039 -0.092227889 -0.14033614 -0.08726941 -0.049078119 -3.5188039 0 83700 -3.5188039 -3.5188039 0.0029529864 -0.0017412714 0.0025606499 0.0080395808 -3.5188039 0 83732 -3.5188039 -3.5188039 0.00049993138 0.0025154617 0.0015296686 -0.0025453362 -3.5188039 0 Loop time of 0.747557 on 1 procs for 324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51873633351 -3.51880391999 -3.51880391999 Force two-norm initial, final = 0.0232736 3.61943e-07 Force max component initial, final = 0.0170589 1.87223e-07 Final line search alpha, max atom move = 1 1.87223e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61697 | 0.61697 | 0.61697 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 4.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.09826 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 83732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83732 -3.5197513 -3.5197513 -63.471296 96.607315 -110.63001 -176.3912 -3.5197513 0 83800 -3.5197922 -3.5197922 2.8555089 0.59688594 4.5491307 3.4205101 -3.5197922 0 83900 -3.5197923 -3.5197923 -0.00071274327 0.062883744 -0.045178154 -0.019843819 -3.5197923 0 84000 -3.5197923 -3.5197923 -0.0010283843 -0.0017323356 -0.00027168666 -0.0010811306 -3.5197923 0 84100 -3.5197923 -3.5197923 -9.3448465e-08 -2.1732872e-07 -6.306923e-07 5.6767562e-07 -3.5197923 0 84101 -3.5197923 -3.5197923 -9.3448465e-08 -2.1732872e-07 -6.306923e-07 5.6767562e-07 -3.5197923 0 Loop time of 0.827262 on 1 procs for 369 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51975127838 -3.51979229628 -3.51979229628 Force two-norm initial, final = 0.0194948 1.50135e-10 Force max component initial, final = 0.0129705 4.63765e-11 Final line search alpha, max atom move = 0.5 2.31882e-11 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68659 | 0.68659 | 0.68659 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 4.21 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.1053 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 84101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84101 -3.5201626 -3.5201626 -23.5482 110.06396 -110.62447 -70.084091 -3.5201626 0 84200 -3.5201706 -3.5201706 -0.032031695 0.037103887 0.046072502 -0.17927147 -3.5201706 0 84300 -3.5201706 -3.5201706 8.8122876e-05 0.0007642418 0.0025581202 -0.0030579934 -3.5201706 0 84400 -3.5201706 -3.5201706 7.4059972e-06 1.148581e-05 1.0309803e-05 4.2237896e-07 -3.5201706 0 84467 -3.5201706 -3.5201706 4.7827391e-09 3.4946037e-08 -4.5018691e-08 2.4420872e-08 -3.5201706 0 Loop time of 0.817619 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52016257526 -3.52017061022 -3.52017061022 Force two-norm initial, final = 0.0131683 1.01904e-11 Force max component initial, final = 0.00813307 3.31025e-12 Final line search alpha, max atom move = 1 3.31025e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67894 | 0.67894 | 0.67894 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034464 | 0.034464 | 0.034464 | 0.0 | 4.22 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.1036 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 84467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84467 -3.5196604 -3.5196604 34.740168 114.95849 -101.49101 90.753022 -3.5196604 0 84500 -3.5196716 -3.5196716 -1.28404 -6.4811423 -1.2532024 3.8822247 -3.5196716 0 84600 -3.5196717 -3.5196717 -0.012361245 -0.041793894 -0.0013233293 0.0060334896 -3.5196717 0 84700 -3.5196717 -3.5196717 -9.648956e-05 -0.00021218726 -5.0165396e-05 -2.7116019e-05 -3.5196717 0 84800 -3.5196717 -3.5196717 -1.0207852e-08 -6.8045831e-09 2.3194253e-08 -4.7013227e-08 -3.5196717 0 84900 -3.5196717 -3.5196717 -2.0474963e-09 -3.8176788e-10 -2.1707068e-09 -3.5900141e-09 -3.5196717 0 84913 -3.5196717 -3.5196717 -3.6138369e-10 3.9133852e-10 -1.1213741e-09 -3.5411551e-10 -3.5196717 0 Loop time of 1.02592 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 = -3.51966037905 -3.51967171335 -3.51967171335 Force two-norm initial, final = 0.014041 1.14928e-13 Force max component initial, final = 0.00845116 8.24628e-14 Final line search alpha, max atom move = 1 8.24628e-14 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84562 | 0.84562 | 0.84562 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 4.31 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.1354 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 84913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84913 -3.5181306 -3.5181306 104.60206 110.11602 -82.140577 285.83073 -3.5181306 0 85000 -3.5182217 -3.5182217 0.70594979 1.2974466 0.19048358 0.62991919 -3.5182217 0 85100 -3.5182218 -3.5182218 0.058346273 0.029618113 0.11794722 0.027473483 -3.5182218 0 85200 -3.5182218 -3.5182218 7.4681931e-05 3.2789226e-05 6.7948657e-05 0.00012330791 -3.5182218 0 85300 -3.5182218 -3.5182218 -1.0625823e-05 3.3214889e-06 -1.0143493e-05 -2.5055463e-05 -3.5182218 0 85400 -3.5182218 -3.5182218 -6.5429716e-08 -1.1039953e-07 -5.2819314e-08 -3.3070302e-08 -3.5182218 0 85441 -3.5182218 -3.5182218 1.1201239e-09 5.1451699e-10 9.3769093e-10 1.9081637e-09 -3.5182218 0 Loop time of 1.19715 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 = -3.51813056943 -3.51822176445 -3.51822176445 Force two-norm initial, final = 0.0281066 7.29477e-13 Force max component initial, final = 0.0210147 1.40877e-13 Final line search alpha, max atom move = 1 1.40877e-13 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98929 | 0.98929 | 0.98929 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051199 | 0.051199 | 0.051199 | 0.0 | 4.28 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.1558 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 85441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85441 -3.5157743 -3.5157743 163.94502 92.23555 -58.653414 458.25293 -3.5157743 0 85500 -3.5159966 -3.5159966 -0.74858607 -0.57735479 -0.11853718 -1.5498663 -3.5159966 0 85600 -3.5159967 -3.5159967 -0.16667182 -0.31148972 0.017797673 -0.20632341 -3.5159967 0 85700 -3.5159967 -3.5159967 -0.0019701755 -0.0047531113 -0.0012504394 9.3024263e-05 -3.5159967 0 85800 -3.5159967 -3.5159967 2.6734093e-05 2.2434108e-05 3.1532747e-05 2.6235425e-05 -3.5159967 0 85804 -3.5159967 -3.5159967 -1.0124175e-07 -2.1719891e-05 -1.4103128e-06 2.2826478e-05 -3.5159967 0 Loop time of 0.844722 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5157742929 -3.51599672356 -3.51599672356 Force two-norm initial, final = 0.0428782 3.21945e-09 Force max component initial, final = 0.0337006 1.67852e-09 Final line search alpha, max atom move = 0.5 8.39259e-10 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69863 | 0.69863 | 0.69863 | 0.0 | 82.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036016 | 0.036016 | 0.036016 | 0.0 | 4.26 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.1094 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 85804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85804 -3.512981 -3.512981 205.3437 67.01368 -36.446058 585.46348 -3.512981 0 85900 -3.5133199 -3.5133199 0.22925041 -0.2796028 -2.208874 3.1762281 -3.5133199 0 86000 -3.5133201 -3.5133201 -0.38157656 -0.39537565 -0.13532159 -0.61403245 -3.5133201 0 86100 -3.5133201 -3.5133201 0.038784276 0.027646137 0.029408747 0.059297945 -3.5133201 0 86200 -3.5133201 -3.5133201 -0.0003211274 -0.0025488971 -0.0024786485 0.0040641633 -3.5133201 0 86300 -3.5133201 -3.5133201 -7.2034348e-05 -0.00010018977 -8.6674061e-05 -2.9239213e-05 -3.5133201 0 86400 -3.5133201 -3.5133201 -1.5513715e-06 -6.8596699e-07 -9.7532707e-07 -2.9928203e-06 -3.5133201 0 86500 -3.5133201 -3.5133201 1.10585e-08 2.0402652e-08 3.3974054e-08 -2.1201206e-08 -3.5133201 0 86540 -3.5133201 -3.5133201 5.0818058e-10 9.4418843e-10 -8.9260615e-10 1.4729595e-09 -3.5133201 0 Loop time of 1.6753 on 1 procs for 736 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51298101271 -3.51332013531 -3.51332013531 Force two-norm initial, final = 0.0537097 1.72877e-13 Force max component initial, final = 0.043074 1.08358e-13 Final line search alpha, max atom move = 1 1.08358e-13 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 81.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059413 | 0.059413 | 0.059413 | 0.0 | 3.55 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.2489 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 86540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86540 -3.510117 -3.510117 217.27283 36.771491 -20.277023 635.32402 -3.510117 0 86600 -3.510506 -3.510506 -11.97965 -9.1648345 -17.024082 -9.7500344 -3.510506 0 86700 -3.5105063 -3.5105063 -0.037437404 0.18298176 -0.10571133 -0.18958264 -3.5105063 0 86800 -3.5105063 -3.5105063 0.027704608 0.01591794 0.0050052814 0.062190604 -3.5105063 0 86900 -3.5105063 -3.5105063 -6.9886427e-05 5.5377263e-05 0.0013599459 -0.0016249825 -3.5105063 0 86924 -3.5105063 -3.5105063 0.0008393883 0.0011338775 0.0024801936 -0.0010959062 -3.5105063 0 Loop time of 0.891897 on 1 procs for 384 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51011696724 -3.51050628911 -3.51050628911 Force two-norm initial, final = 0.0579217 2.63106e-07 Force max component initial, final = 0.0467676 1.82676e-07 Final line search alpha, max atom move = 1 1.82676e-07 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76542 | 0.76542 | 0.76542 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029398 | 0.029398 | 0.029398 | 0.0 | 3.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.05 Other | | 0.09655 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 86924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86924 -3.507403 -3.507403 211.12447 9.0448276 -9.1524695 633.48106 -3.507403 0 87000 -3.5077826 -3.5077826 -0.20983939 0.59443435 0.011628891 -1.2355814 -3.5077826 0 87100 -3.5077828 -3.5077828 0.40616629 0.44623401 0.40366396 0.3686009 -3.5077828 0 87200 -3.5077828 -3.5077828 -0.06090197 -0.088742963 -0.054118767 -0.039844179 -3.5077828 0 87280 -3.5077828 -3.5077828 -3.7288096e-06 -0.00026208022 0.0001755714 7.53224e-05 -3.5077828 0 Loop time of 0.634285 on 1 procs for 356 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50740300012 -3.50778275525 -3.50778275525 Force two-norm initial, final = 0.0574315 2.17623e-07 Force max component initial, final = 0.0466597 4.52252e-08 Final line search alpha, max atom move = 0.5 2.26126e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53283 | 0.53283 | 0.53283 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028658 | 0.028658 | 0.028658 | 0.0 | 4.52 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.07 Other | | 0.07228 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 87280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87280 -3.5049484 -3.5049484 197.21515 -4.9871865 -2.5029081 599.13553 -3.5049484 0 87300 -3.5052615 -3.5052615 -19.34024 -5.1878007 -101.26637 48.433452 -3.5052615 0 87400 -3.5052811 -3.5052811 -3.3574277 0.64299515 -5.3321738 -5.3831043 -3.5052811 0 87500 -3.505282 -3.505282 -0.96973762 -2.0932746 0.14601466 -0.96195294 -3.505282 0 87600 -3.5052821 -3.5052821 -0.35417842 -0.3981365 -0.058540585 -0.60585819 -3.5052821 0 87700 -3.5052821 -3.5052821 0.042403962 0.055171702 0.080658839 -0.0086186566 -3.5052821 0 87800 -3.5052821 -3.5052821 0.0061567975 0.0065221761 0.003076484 0.0088717322 -3.5052821 0 87900 -3.5052821 -3.5052821 3.5268368e-05 -0.0001754203 -8.1284552e-06 0.00028935386 -3.5052821 0 88000 -3.5052821 -3.5052821 4.3929138e-06 6.8930309e-05 -1.4857427e-05 -4.0894141e-05 -3.5052821 0 88025 -3.5052821 -3.5052821 -1.8280182e-06 -1.2304963e-06 -5.9264884e-07 -3.6609096e-06 -3.5052821 0 Loop time of 1.29259 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5049483711 -3.50528212538 -3.50528212538 Force two-norm initial, final = 0.0539885 9.30997e-10 Force max component initial, final = 0.0441567 2.69801e-10 Final line search alpha, max atom move = 0.5 1.34901e-10 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054925 | 0.054925 | 0.054925 | 0.0 | 4.25 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.13 Other | | 0.1489 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 88025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88025 -3.5027917 -3.5027917 175.96936 -16.267216 0.39387482 543.78142 -3.5027917 0 88100 -3.5030647 -3.5030647 5.7874918 -1.1529805 8.4754874 10.039968 -3.5030647 0 88200 -3.5030651 -3.5030651 0.060749842 0.11197141 -0.064797565 0.13507568 -3.5030651 0 88300 -3.5030651 -3.5030651 0.0017637909 -0.0076080332 0.0098531571 0.0030462488 -3.5030651 0 88381 -3.5030651 -3.5030651 3.2351404e-07 -4.2408065e-07 4.169472e-06 -2.7748492e-06 -3.5030651 0 Loop time of 0.62651 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50279171753 -3.50306513687 -3.50306513687 Force two-norm initial, final = 0.0487339 5.35624e-09 Force max component initial, final = 0.0401006 8.79346e-10 Final line search alpha, max atom move = 0.5 4.39673e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52701 | 0.52701 | 0.52701 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 4.23 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.06 Other | | 0.07254 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 88381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88381 -3.5009465 -3.5009465 152.64112 -20.584392 2.8490541 475.6587 -3.5009465 0 88400 -3.5011388 -3.5011388 22.197269 68.55334 -20.89138 18.929846 -3.5011388 0 88500 -3.5011562 -3.5011562 1.1341772 0.59008546 1.6484158 1.1640302 -3.5011562 0 88600 -3.5011562 -3.5011562 -0.00054420309 -0.00051107602 -0.00066950198 -0.00045203126 -3.5011562 0 88700 -3.5011562 -3.5011562 1.2024751e-06 1.2130828e-06 9.6189091e-07 1.4324517e-06 -3.5011562 0 88755 -3.5011562 -3.5011562 -1.9372526e-07 -8.4684841e-08 -1.98935e-07 -2.9755595e-07 -3.5011562 0 Loop time of 0.633762 on 1 procs for 374 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 = -3.5009465126 -3.50115620261 -3.50115620261 Force two-norm initial, final = 0.0424851 2.86353e-11 Force max component initial, final = 0.0350962 2.19548e-11 Final line search alpha, max atom move = 1 2.19548e-11 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5344 | 0.5344 | 0.5344 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 4.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.072 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 88755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88755 -3.4993983 -3.4993983 125.7207 -26.33339 1.8395787 401.65591 -3.4993983 0 88800 -3.4995487 -3.4995487 6.0630945 3.3275322 3.1164272 11.745324 -3.4995487 0 88900 -3.4995501 -3.4995501 0.31712901 0.9048177 -0.073052753 0.11962207 -3.4995501 0 89000 -3.4995501 -3.4995501 0.0034008048 0.0033028574 -0.001540202 0.0084397589 -3.4995501 0 89100 -3.4995501 -3.4995501 8.4120018e-05 -9.9426224e-05 0.00024994587 0.00010184041 -3.4995501 0 89200 -3.4995501 -3.4995501 -5.5483037e-07 -5.5534343e-07 -4.0159803e-07 -7.0754964e-07 -3.4995501 0 89251 -3.4995501 -3.4995501 -3.5133647e-08 2.2253426e-08 -1.044595e-08 -1.1720842e-07 -3.4995501 0 Loop time of 0.846141 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49939825183 -3.49955014721 -3.49955014721 Force two-norm initial, final = 0.03584 1.19796e-11 Force max component initial, final = 0.0296505 8.6524e-12 Final line search alpha, max atom move = 0.5 4.3262e-12 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71179 | 0.71179 | 0.71179 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 4.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.09783 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 89251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89251 -3.4981334 -3.4981334 102.6026 -24.957828 2.3428064 330.42281 -3.4981334 0 89300 -3.4982371 -3.4982371 -0.48949622 -2.6230915 1.5830026 -0.42839973 -3.4982371 0 89400 -3.4982373 -3.4982373 -0.0047881895 -0.2033497 0.13443823 0.054546905 -3.4982373 0 89500 -3.4982373 -3.4982373 -0.00033716008 -0.00087779914 0.00039536525 -0.00052904636 -3.4982373 0 89600 -3.4982373 -3.4982373 5.1827726e-06 3.6198885e-06 7.4341806e-06 4.4942487e-06 -3.4982373 0 89606 -3.4982373 -3.4982373 -1.0584006e-08 -5.8015968e-09 1.7205969e-07 -1.9801011e-07 -3.4982373 0 Loop time of 0.624912 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49813337449 -3.49823725668 -3.49823725668 Force two-norm initial, final = 0.0294185 1.53416e-10 Force max component initial, final = 0.0244025 3.92933e-11 Final line search alpha, max atom move = 0.5 1.96467e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52533 | 0.52533 | 0.52533 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 4.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.07276 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 89606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89606 -3.4971367 -3.4971367 80.613589 -22.204846 2.7641828 261.28143 -3.4971367 0 89700 -3.4972024 -3.4972024 -0.23640669 -0.49112279 -0.19930151 -0.018795759 -3.4972024 0 89800 -3.4972024 -3.4972024 -0.013692758 -0.012430279 -0.0094211887 -0.019226808 -3.4972024 0 89856 -3.4972024 -3.4972024 0.00010461721 -8.2843603e-05 0.00020995859 0.00018673666 -3.4972024 0 Loop time of 0.489055 on 1 procs for 250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49713672459 -3.49720244273 -3.49720244273 Force two-norm initial, final = 0.0232148 2.71589e-08 Force max component initial, final = 0.0193031 1.55154e-08 Final line search alpha, max atom move = 1 1.55154e-08 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40844 | 0.40844 | 0.40844 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 4.25 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.06 Other | | 0.0595 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 89856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89856 -3.4963963 -3.4963963 59.353871 -16.997085 2.2562891 192.80241 -3.4963963 0 89900 -3.4964329 -3.4964329 -0.23096525 -0.72786847 -0.27044804 0.30542077 -3.4964329 0 90000 -3.4964331 -3.4964331 0.089149192 0.20787268 -0.013808788 0.073383687 -3.4964331 0 90100 -3.4964331 -3.4964331 -0.00036512733 0.0016474908 0.00035240722 -0.00309528 -3.4964331 0 90110 -3.4964331 -3.4964331 -5.5595171e-05 -0.0063059276 0.0044778462 0.0016612959 -3.4964331 0 Loop time of 0.484877 on 1 procs for 254 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49639633105 -3.49643307877 -3.49643307877 Force two-norm initial, final = 0.0171362 6.28605e-07 Force max component initial, final = 0.0142481 4.66119e-07 Final line search alpha, max atom move = 1 4.66119e-07 Iterations, force evaluations = 254 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40517 | 0.40517 | 0.40517 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 4.23 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.05879 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 90110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90110 -3.4959017 -3.4959017 38.756057 -13.331853 0.65245127 128.94757 -3.4959017 0 90200 -3.4959183 -3.4959183 0.1274613 -0.19993415 0.31476554 0.26755251 -3.4959183 0 90300 -3.4959183 -3.4959183 0.0003648082 0.0024802155 -0.00039443829 -0.00099135265 -3.4959183 0 90400 -3.4959183 -3.4959183 -3.0365753e-05 -2.1322545e-05 -4.1221978e-05 -2.8552737e-05 -3.4959183 0 90500 -3.4959183 -3.4959183 -6.5386252e-07 -6.4641909e-07 8.50411e-07 -2.1655795e-06 -3.4959183 0 90600 -3.4959183 -3.4959183 2.1561595e-08 -1.0697292e-07 4.604594e-08 1.2561177e-07 -3.4959183 0 90620 -3.4959183 -3.4959183 8.6850551e-09 1.6908887e-08 8.7153342e-09 4.3094456e-10 -3.4959183 0 Loop time of 0.925206 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49590174925 -3.49591828458 -3.49591828458 Force two-norm initial, final = 0.0114402 1.50196e-12 Force max component initial, final = 0.00953131 1.25004e-12 Final line search alpha, max atom move = 1 1.25004e-12 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77597 | 0.77597 | 0.77597 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039231 | 0.039231 | 0.039231 | 0.0 | 4.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.06 Other | | 0.1093 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 90620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90620 -3.4956451 -3.4956451 20.23045 -4.8967447 -0.26155649 65.849652 -3.4956451 0 90700 -3.4956496 -3.4956496 -0.042128044 0.24450755 -0.078398515 -0.29249317 -3.4956496 0 90778 -3.4956496 -3.4956496 -0.0077139939 -0.00583877 -0.0079126182 -0.0093905937 -3.4956496 0 Loop time of 0.281366 on 1 procs for 158 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49564510921 -3.495649588 -3.495649588 Force two-norm initial, final = 0.00585094 1.09887e-06 Force max component initial, final = 0.00486806 6.9422e-07 Final line search alpha, max atom move = 1 6.9422e-07 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23704 | 0.23704 | 0.23704 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 4.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.06 Other | | 0.03231 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 90778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90778 -3.4956242 -3.4956242 3.1262058 1.6130762 0.65854632 7.1069948 -3.4956242 0 90800 -3.4956242 -3.4956242 0.2887403 0.23613051 0.21260102 0.41748939 -3.4956242 0 90900 -3.4956242 -3.4956242 0.0022253662 0.0018391029 0.002746797 0.0020901987 -3.4956242 0 91000 -3.4956242 -3.4956242 7.4335622e-07 2.2802168e-06 2.8689462e-06 -2.9190944e-06 -3.4956242 0 91051 -3.4956242 -3.4956242 3.8729767e-09 -1.7966905e-09 1.5691604e-08 -2.2759839e-09 -3.4956242 0 Loop time of 0.46062 on 1 procs for 273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4956241621 -3.49562421106 -3.49562421106 Force two-norm initial, final = 0.000630896 2.80967e-12 Force max component initial, final = 0.000525439 1.16013e-12 Final line search alpha, max atom move = 0.5 5.80067e-13 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38732 | 0.38732 | 0.38732 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 4.29 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.06 Other | | 0.05319 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 91051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91051 -3.495838 -3.495838 -15.363977 4.2135246 0.41649166 -50.721948 -3.495838 0 91100 -3.4958408 -3.4958408 2.2366488 1.6419351 2.6390233 2.4289879 -3.4958408 0 91200 -3.4958408 -3.4958408 -0.057987598 -0.081576935 -0.28746183 0.19507597 -3.4958408 0 91300 -3.4958408 -3.4958408 -0.010106382 -0.0051776269 -0.0023459108 -0.022795608 -3.4958408 0 91400 -3.4958408 -3.4958408 0.00054198943 0.00044724554 0.00095402076 0.000224702 -3.4958408 0 91406 -3.4958408 -3.4958408 -1.9522637e-06 -9.0532459e-05 5.698785e-05 2.7687818e-05 -3.4958408 0 Loop time of 0.629602 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49583797944 -3.49584077808 -3.49584077808 Force two-norm initial, final = 0.0045227 3.64202e-08 Force max component initial, final = 0.00375005 6.69295e-09 Final line search alpha, max atom move = 0.5 3.34648e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52731 | 0.52731 | 0.52731 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027039 | 0.027039 | 0.027039 | 0.0 | 4.29 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.06 Other | | 0.07477 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 91406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91406 -3.4962884 -3.4962884 -33.50132 10.627532 -1.3555785 -109.77591 -3.4962884 0 91500 -3.4963012 -3.4963012 0.35101879 0.68646974 0.028332807 0.33825383 -3.4963012 0 91600 -3.4963012 -3.4963012 6.4424225e-05 -0.00057673981 0.001090183 -0.00032017056 -3.4963012 0 91700 -3.4963012 -3.4963012 -9.0423128e-06 -1.3379297e-05 -7.0201926e-06 -6.7274487e-06 -3.4963012 0 91759 -3.4963012 -3.4963012 -1.73939e-07 3.5031808e-08 -4.3481337e-07 -1.2203545e-07 -3.4963012 0 Loop time of 0.623966 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49628836746 -3.49630119454 -3.49630119454 Force two-norm initial, final = 0.00971591 6.30294e-11 Force max component initial, final = 0.00811562 3.21415e-11 Final line search alpha, max atom move = 0.5 1.60707e-11 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52257 | 0.52257 | 0.52257 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 4.32 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.06 Other | | 0.07396 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 91759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91759 -3.4969823 -3.4969823 -51.879189 12.830593 -2.0814938 -166.38667 -3.4969823 0 91800 -3.4970122 -3.4970122 -7.5035105 -4.8205452 -13.708454 -3.9815322 -3.4970122 0 91900 -3.4970124 -3.4970124 -0.071170865 -0.088153933 -0.076157801 -0.049200862 -3.4970124 0 92000 -3.4970124 -3.4970124 0.0015455288 -0.0025128511 4.8762028e-05 0.0071006754 -3.4970124 0 92100 -3.4970124 -3.4970124 0.00062854626 6.7897101e-05 0.001714144 0.00010359771 -3.4970124 0 92115 -3.4970124 -3.4970124 -2.1939979e-06 1.7846015e-05 -4.9985577e-05 2.5557568e-05 -3.4970124 0 Loop time of 0.645592 on 1 procs for 356 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4969823203 -3.49701244213 -3.49701244213 Force two-norm initial, final = 0.0147221 4.05993e-08 Force max component initial, final = 0.0122992 7.27666e-09 Final line search alpha, max atom move = 0.5 3.63833e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54034 | 0.54034 | 0.54034 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027695 | 0.027695 | 0.027695 | 0.0 | 4.29 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.06 Other | | 0.07708 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 92115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92115 -3.4979319 -3.4979319 -67.222626 19.411254 -1.3270052 -219.75213 -3.4979319 0 92200 -3.4979861 -3.4979861 0.16211625 1.035065 -1.7604561 1.2117399 -3.4979861 0 92300 -3.4979861 -3.4979861 0.042719005 0.11629056 0.087831513 -0.075965059 -3.4979861 0 92400 -3.4979861 -3.4979861 0.0087985259 -0.0026023251 0.032145947 -0.0031480441 -3.4979861 0 92470 -3.4979861 -3.4979861 -9.8345613e-06 5.7456306e-05 -0.00023214534 0.00014518535 -3.4979861 0 Loop time of 0.619733 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49793190945 -3.49798612024 -3.49798612024 Force two-norm initial, final = 0.0195309 1.8727e-07 Force max component initial, final = 0.0162405 3.40202e-08 Final line search alpha, max atom move = 0.5 1.70101e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026706 | 0.026706 | 0.026706 | 0.0 | 4.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.06 Other | | 0.07351 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 92470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92470 -3.4991489 -3.4991489 -86.458922 19.611825 -3.2338707 -275.75472 -3.4991489 0 92500 -3.4992336 -3.4992336 -8.2807218 -13.552007 4.0448592 -15.335017 -3.4992336 0 92600 -3.4992355 -3.4992355 -0.16666778 0.30810387 -0.356304 -0.45180323 -3.4992355 0 92700 -3.4992355 -3.4992355 -0.00044922052 -0.00016270502 -0.00052284232 -0.00066211422 -3.4992355 0 92800 -3.4992355 -3.4992355 -2.8441216e-05 -4.7274031e-05 -1.6245834e-05 -2.1803784e-05 -3.4992355 0 92808 -3.4992355 -3.4992355 -1.1513547e-06 -3.737626e-07 -6.914372e-07 -2.3888642e-06 -3.4992355 0 Loop time of 0.606745 on 1 procs for 338 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49914886718 -3.49923545382 -3.49923545382 Force two-norm initial, final = 0.0244882 5.57198e-10 Force max component initial, final = 0.0203738 1.76498e-10 Final line search alpha, max atom move = 1 1.76498e-10 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50775 | 0.50775 | 0.50775 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 4.30 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.07 Other | | 0.07239 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 92808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92808 -3.500647 -3.500647 -104.56067 19.813816 -3.1220493 -330.37377 -3.500647 0 92900 -3.5007735 -3.5007735 1.0903716 0.68227133 1.9315016 0.65734175 -3.5007735 0 93000 -3.5007735 -3.5007735 -0.0071237999 0.011871812 -0.062171065 0.028927854 -3.5007735 0 93076 -3.5007735 -3.5007735 -0.00052760563 -0.00017042465 -0.0018273107 0.00041491845 -3.5007735 0 Loop time of 0.465488 on 1 procs for 268 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50064699355 -3.50077353387 -3.50077353387 Force two-norm initial, final = 0.0293587 1.90048e-07 Force max component initial, final = 0.0244009 1.34913e-07 Final line search alpha, max atom move = 1 1.34913e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 4.28 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.07 Other | | 0.05432 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 93076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93076 -3.5024397 -3.5024397 -122.16571 18.216181 -2.7854824 -381.92784 -3.5024397 0 93100 -3.5026025 -3.5026025 43.758754 89.836842 25.939007 15.500411 -3.5026025 0 93200 -3.5026126 -3.5026126 -0.8778708 0.13684231 -3.5419928 0.77153806 -3.5026126 0 93300 -3.5026126 -3.5026126 -0.071127695 -0.0093042325 -0.10247996 -0.10159889 -3.5026126 0 93400 -3.5026126 -3.5026126 0.0010141208 0.00050613662 0.0097113084 -0.0071750825 -3.5026126 0 93431 -3.5026126 -3.5026126 3.0992849e-06 4.3184217e-05 -0.00020935475 0.00017546839 -3.5026126 0 Loop time of 0.617845 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50243965959 -3.50261260932 -3.50261260932 Force two-norm initial, final = 0.0340176 7.63815e-08 Force max component initial, final = 0.0281969 1.54497e-08 Final line search alpha, max atom move = 0.5 7.72484e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51889 | 0.51889 | 0.51889 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 4.26 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.06 Other | | 0.0722 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 93431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93431 -3.5045324 -3.5045324 -138.72995 14.188431 -0.91166607 -429.46661 -3.5045324 0 93500 -3.5047568 -3.5047568 3.2482147 9.2343829 4.9520157 -4.4417544 -3.5047568 0 93600 -3.5047572 -3.5047572 -0.035618195 -0.13245164 -0.09742317 0.12302022 -3.5047572 0 93700 -3.5047572 -3.5047572 0.0010613445 0.035513485 0.014191516 -0.046520968 -3.5047572 0 93800 -3.5047572 -3.5047572 0.00042299549 0.00057311948 0.00086592199 -0.000170055 -3.5047572 0 93811 -3.5047572 -3.5047572 -2.3505214e-05 -0.00010244193 2.5645565e-05 6.2807245e-06 -3.5047572 0 Loop time of 0.667811 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50453241497 -3.50475723935 -3.50475723935 Force two-norm initial, final = 0.038362 2.94613e-08 Force max component initial, final = 0.0316915 7.55484e-09 Final line search alpha, max atom move = 0.5 3.77742e-09 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55959 | 0.55959 | 0.55959 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 4.34 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.06 Other | | 0.07875 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 93811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93811 -3.5069195 -3.5069195 -154.54989 5.9424928 0.75481022 -470.34697 -3.5069195 0 93900 -3.5071945 -3.5071945 -0.4943386 0.21554349 -1.7241848 0.025625471 -3.5071945 0 94000 -3.5071946 -3.5071946 -0.020946436 -0.017883455 -0.061138985 0.016183132 -3.5071946 0 94100 -3.5071946 -3.5071946 -0.00022430183 -0.0018686818 0.00034483302 0.00085094327 -3.5071946 0 94167 -3.5071946 -3.5071946 3.9373252e-07 8.7712472e-07 3.6444563e-07 -6.037278e-08 -3.5071946 0 Loop time of 0.616967 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50691948715 -3.50719455249 -3.50719455249 Force two-norm initial, final = 0.0421599 1.39713e-08 Force max component initial, final = 0.0346896 2.89527e-09 Final line search alpha, max atom move = 0.5 1.44764e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51715 | 0.51715 | 0.51715 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026706 | 0.026706 | 0.026706 | 0.0 | 4.33 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.06 Other | | 0.07266 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 94167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94167 -3.5095529 -3.5095529 -167.50839 -6.4997461 3.817881 -499.8433 -3.5095529 0 94200 -3.5098612 -3.5098612 -21.290689 -70.416765 -20.241099 26.785796 -3.5098612 0 94300 -3.5098708 -3.5098708 -0.34836318 -0.81061695 -0.053767548 -0.18070503 -3.5098708 0 94400 -3.5098708 -3.5098708 -0.0014917281 -0.0050360786 0.00082525159 -0.00026435738 -3.5098708 0 94418 -3.5098708 -3.5098708 -0.0058556602 -0.0041943891 -0.0032950533 -0.010077538 -3.5098708 0 Loop time of 0.435728 on 1 procs for 251 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50955294121 -3.50987080884 -3.50987080884 Force two-norm initial, final = 0.0449618 1.03484e-06 Force max component initial, final = 0.0368438 7.42861e-07 Final line search alpha, max atom move = 1 7.42861e-07 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36476 | 0.36476 | 0.36476 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 4.33 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.06 Other | | 0.05178 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 94418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94418 -3.5123395 -3.5123395 -171.42519 -24.147519 14.144091 -504.27215 -3.5123395 0 94500 -3.5126713 -3.5126713 0.31527497 -1.6945928 0.68115176 1.959266 -3.5126713 0 94600 -3.5126714 -3.5126714 0.028268231 -0.11031463 -0.081297459 0.27641678 -3.5126714 0 94700 -3.5126714 -3.5126714 -0.010766798 -0.0085691546 -0.018160096 -0.0055711444 -3.5126714 0 94780 -3.5126714 -3.5126714 -6.678719e-05 -0.00034146344 -0.00015182332 0.00029292519 -3.5126714 0 Loop time of 0.623754 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51233947009 -3.51267141771 -3.51267141771 Force two-norm initial, final = 0.0457056 8.07444e-08 Force max component initial, final = 0.0371474 2.5136e-08 Final line search alpha, max atom move = 0.5 1.2568e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52275 | 0.52275 | 0.52275 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 4.33 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.07355 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 94780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94780 -3.5150877 -3.5150877 -166.90368 -45.701097 25.32738 -480.33733 -3.5150877 0 94800 -3.5153679 -3.5153679 64.907262 84.994533 16.664968 93.062285 -3.5153679 0 94900 -3.5153915 -3.5153915 0.79951768 0.57811841 0.91553176 0.90490286 -3.5153915 0 95000 -3.5153915 -3.5153915 0.019356187 0.027527658 0.010485475 0.020055429 -3.5153915 0 95100 -3.5153915 -3.5153915 -0.00018638766 -0.00050928375 -0.00013134998 8.1470762e-05 -3.5153915 0 95135 -3.5153915 -3.5153915 -1.0835133e-07 1.1086795e-05 -3.8857295e-06 -7.5261198e-06 -3.5153915 0 Loop time of 0.615657 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51508771183 -3.51539151089 -3.51539151089 Force two-norm initial, final = 0.043835 4.2539e-09 Force max component initial, final = 0.035363 1.1605e-09 Final line search alpha, max atom move = 0.5 5.80249e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51583 | 0.51583 | 0.51583 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 4.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.06 Other | | 0.07266 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 95135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95135 -3.5175136 -3.5175136 -144.79617 -70.043827 43.727043 -408.07173 -3.5175136 0 95200 -3.5177335 -3.5177335 -4.2374796 -9.0005937 -0.44424974 -3.2675954 -3.5177335 0 95300 -3.5177338 -3.5177338 0.0021472407 -0.059539995 0.035559463 0.030422254 -3.5177338 0 95321 -3.5177338 -3.5177338 0.0027574335 -1.4028269e-05 -0.0040797235 0.012366052 -3.5177338 0 Loop time of 0.308377 on 1 procs for 186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51751355318 -3.51773377532 -3.51773377532 Force two-norm initial, final = 0.037807 1.00038e-06 Force max component initial, final = 0.0300261 9.09995e-07 Final line search alpha, max atom move = 1 9.09995e-07 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25945 | 0.25945 | 0.25945 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 4.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.06 Other | | 0.03547 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 95321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95321 -3.5192573 -3.5192573 -104.34462 -94.070837 67.611017 -286.57405 -3.5192573 0 95400 -3.5193648 -3.5193648 1.0849705 1.7163602 -1.0212208 2.5597719 -3.5193648 0 95500 -3.5193649 -3.5193649 0.021719409 -0.055539138 0.046027886 0.074669479 -3.5193649 0 95600 -3.5193649 -3.5193649 0.00051707126 -3.6889974e-05 -0.0003755438 0.0019636476 -3.5193649 0 95676 -3.5193649 -3.5193649 -1.8747996e-07 -1.1722725e-05 2.6976627e-05 -1.5816342e-05 -3.5193649 0 Loop time of 0.641353 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51925725443 -3.51936486071 -3.51936486071 Force two-norm initial, final = 0.027632 4.51241e-09 Force max component initial, final = 0.0210767 1.98313e-09 Final line search alpha, max atom move = 0.5 9.91567e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53653 | 0.53653 | 0.53653 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028212 | 0.028212 | 0.028212 | 0.0 | 4.40 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.06 Other | | 0.07611 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 95676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95676 -3.5200487 -3.5200487 -47.72328 -111.73103 94.15006 -125.58887 -3.5200487 0 95700 -3.5200689 -3.5200689 0.26508645 2.2958698 1.8182327 -3.3188432 -3.5200689 0 95800 -3.5200697 -3.5200697 0.0091761263 -0.045770146 0.13686277 -0.063564247 -3.5200697 0 95900 -3.5200697 -3.5200697 -0.00068189272 0.0020836568 -0.0021523007 -0.0019770343 -3.5200697 0 96000 -3.5200697 -3.5200697 -1.8396149e-06 -2.246258e-05 -3.6175574e-05 5.311931e-05 -3.5200697 0 96031 -3.5200697 -3.5200697 -3.5016169e-08 -1.3362851e-06 5.7574723e-07 6.5548932e-07 -3.5200697 0 Loop time of 1.22342 on 1 procs for 355 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52004869877 -3.52006969139 -3.52006969139 Force two-norm initial, final = 0.015759 5.7915e-10 Force max component initial, final = 0.00923382 1.06558e-10 Final line search alpha, max atom move = 0.5 5.3279e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037251 | 0.037251 | 0.037251 | 0.0 | 3.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.01263 | 0.01263 | 0.01263 | 0.0 | 1.03 Other | | 0.1468 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 96031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96031 -3.5198606 -3.5198606 13.482398 -113.94796 113.31914 41.076014 -3.5198606 0 96100 -3.5198646 -3.5198646 -0.14475251 -0.41065586 0.040119361 -0.063721028 -3.5198646 0 96200 -3.5198646 -3.5198646 -1.1945965e-05 3.5531571e-05 -1.8892735e-05 -5.2476732e-05 -3.5198646 0 96300 -3.5198646 -3.5198646 -1.246154e-07 -2.8338348e-07 -1.4349783e-07 5.3035104e-08 -3.5198646 0 96354 -3.5198646 -3.5198646 -8.5600354e-08 -1.8425243e-08 -7.2662246e-08 -1.6571357e-07 -3.5198646 0 Loop time of 0.595798 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51986061541 -3.51986455149 -3.51986455149 Force two-norm initial, final = 0.0124032 1.35206e-11 Force max component initial, final = 0.00837684 1.21821e-11 Final line search alpha, max atom move = 1 1.21821e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.499 | 0.499 | 0.499 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 4.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.07094 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 96354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96354 -3.5187655 -3.5187655 76.106134 16.064555 8.1498978 204.10395 -3.5187655 0 96400 -3.5188126 -3.5188126 -7.8539055 -3.4103211 -11.983457 -8.1679385 -3.5188126 0 96500 -3.5188127 -3.5188127 0.00059684283 -0.013679802 0.004342973 0.011127358 -3.5188127 0 96600 -3.5188127 -3.5188127 6.08534e-06 -2.897501e-05 0.00016849227 -0.00012126124 -3.5188127 0 96700 -3.5188127 -3.5188127 3.6065496e-09 -4.8668914e-08 1.3186963e-08 4.6301599e-08 -3.5188127 0 96709 -3.5188127 -3.5188127 3.5219492e-11 1.4165253e-09 -3.0173376e-09 1.7064708e-09 -3.5188127 0 Loop time of 1.13868 on 1 procs for 355 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51876549852 -3.51881268576 -3.51881268576 Force two-norm initial, final = 0.0187835 1.18842e-12 Force max component initial, final = 0.0150051 2.4558e-13 Final line search alpha, max atom move = 0.5 1.2279e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96834 | 0.96834 | 0.96834 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 4.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.04 Other | | 0.1174 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 96709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96709 -3.5176952 -3.5176952 72.8384 -98.165423 108.32694 208.35369 -3.5176952 0 96800 -3.5177465 -3.5177465 0.26065853 0.16808287 0.17687196 0.43702075 -3.5177465 0 96900 -3.5177465 -3.5177465 0.00067171113 0.0083400875 0.0014052437 -0.0077301979 -3.5177465 0 97000 -3.5177465 -3.5177465 -1.3175703e-05 -2.1460152e-05 -2.3288649e-05 5.221693e-06 -3.5177465 0 97100 -3.5177465 -3.5177465 1.0079083e-06 3.4754624e-06 -6.9577988e-07 2.4404235e-07 -3.5177465 0 97200 -3.5177465 -3.5177465 2.9745714e-07 2.5091993e-07 3.256836e-07 3.1576788e-07 -3.5177465 0 97299 -3.5177465 -3.5177465 -4.2748719e-09 6.9709485e-09 -1.0581104e-08 -9.2144601e-09 -3.5177465 0 Loop time of 1.58361 on 1 procs for 590 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51769519829 -3.51774652867 -3.51774652867 Force two-norm initial, final = 0.0220257 1.22038e-12 Force max component initial, final = 0.0153206 7.78075e-13 Final line search alpha, max atom move = 1 7.78075e-13 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075322 | 0.075322 | 0.075322 | 0.0 | 4.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.04 Other | | 0.1777 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 97299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97299 -3.5163155 -3.5163155 97.897169 -84.221677 104.50793 273.40526 -3.5163155 0 97300 -3.5163245 -3.5163245 -123.35827 -105.80301 -101.27132 -163.00047 -3.5163245 0 97400 -3.5163977 -3.5163977 0.13292686 -0.24798508 0.20852783 0.43823783 -3.5163977 0 97500 -3.5163977 -3.5163977 -0.030691652 -0.042688996 -0.022597772 -0.026788189 -3.5163977 0 97600 -3.5163977 -3.5163977 -0.00031056876 0.00016096397 -0.00050786935 -0.00058480089 -3.5163977 0 97654 -3.5163977 -3.5163977 4.4883744e-07 2.9404859e-05 -4.7816204e-05 1.9757857e-05 -3.5163977 0 Loop time of 1.29971 on 1 procs for 355 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51631549745 -3.51639769489 -3.51639769489 Force two-norm initial, final = 0.0268847 2.00147e-08 Force max component initial, final = 0.0201079 4.26522e-09 Final line search alpha, max atom move = 0.5 2.13261e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059066 | 0.059066 | 0.059066 | 0.0 | 4.54 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.03 Other | | 0.1312 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 97654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97654 -3.5149254 -3.5149254 100.25991 -72.540392 92.7463 280.57383 -3.5149254 0 97700 -3.5150113 -3.5150113 -6.4753731 -8.0929996 -11.2959 -0.037219265 -3.5150113 0 97800 -3.5150119 -3.5150119 0.40450977 0.074209599 -0.0064555328 1.1457752 -3.5150119 0 97900 -3.5150119 -3.5150119 0.0054541281 0.016472926 0.018994307 -0.019104849 -3.5150119 0 98000 -3.5150119 -3.5150119 -0.00043777044 -0.00022405488 -0.00032901029 -0.00076024617 -3.5150119 0 98009 -3.5150119 -3.5150119 1.0866735e-05 9.8462525e-05 -0.00010970316 4.3840835e-05 -3.5150119 0 Loop time of 0.916616 on 1 procs for 355 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51492539574 -3.51501193066 -3.51501193066 Force two-norm initial, final = 0.0271278 2.9489e-08 Force max component initial, final = 0.0206406 8.07197e-09 Final line search alpha, max atom move = 0.5 4.03598e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79701 | 0.79701 | 0.79701 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028887 | 0.028887 | 0.028887 | 0.0 | 3.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.05 Other | | 0.09018 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 98009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98009 -3.513678 -3.513678 91.471426 -59.452964 76.74914 257.1181 -3.513678 0 98100 -3.5137496 -3.5137496 -0.022908559 -0.18120128 0.42605879 -0.31358319 -3.5137496 0 98200 -3.5137496 -3.5137496 -0.0080417521 0.0019707632 -0.0098772061 -0.016218813 -3.5137496 0 98300 -3.5137496 -3.5137496 -3.1965547e-07 2.2037933e-06 -6.2478403e-06 3.0850806e-06 -3.5137496 0 98364 -3.5137496 -3.5137496 7.4079143e-09 -2.0863274e-08 7.2358273e-08 -2.9271257e-08 -3.5137496 0 Loop time of 0.861674 on 1 procs for 355 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51367800019 -3.51374959036 -3.51374959036 Force two-norm initial, final = 0.0245603 8.00445e-11 Force max component initial, final = 0.0189203 1.93487e-11 Final line search alpha, max atom move = 0.5 9.67433e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73793 | 0.73793 | 0.73793 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 3.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.09598 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 98364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98364 -3.512654 -3.512654 76.976066 -44.633202 60.553922 215.00748 -3.512654 0 98400 -3.512703 -3.512703 8.2237184 9.7818345 10.030053 4.8592678 -3.512703 0 98500 -3.5127036 -3.5127036 0.077635403 -0.018974267 0.03675391 0.21512657 -3.5127036 0 98600 -3.5127036 -3.5127036 0.0037222637 -0.0023519727 0.0057500502 0.0077687135 -3.5127036 0 98700 -3.5127036 -3.5127036 5.5215193e-05 9.6304281e-06 4.4985573e-05 0.00011102958 -3.5127036 0 98720 -3.5127036 -3.5127036 -1.1328423e-08 -4.781936e-07 4.9727671e-07 -5.3068384e-08 -3.5127036 0 Loop time of 0.826443 on 1 procs for 356 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5126540021 -3.51270356699 -3.51270356699 Force two-norm initial, final = 0.020327 8.59771e-10 Force max component initial, final = 0.0158256 1.6344e-10 Final line search alpha, max atom move = 0.5 8.172e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70244 | 0.70244 | 0.70244 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042115 | 0.042115 | 0.042115 | 0.0 | 5.10 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.08133 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 98720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98720 -3.5118993 -3.5118993 57.356446 -30.841768 43.528167 159.38294 -3.5118993 0 98800 -3.5119268 -3.5119268 0.95826733 0.94932136 0.72428755 1.2011931 -3.5119268 0 98900 -3.5119268 -3.5119268 0.00059166336 0.0093548575 -0.01966168 0.012081813 -3.5119268 0 99000 -3.5119268 -3.5119268 -7.511586e-05 -9.4860489e-05 -2.9297443e-05 -0.00010118965 -3.5119268 0 99075 -3.5119268 -3.5119268 -2.2374325e-08 -8.0458912e-08 2.7961418e-07 -2.6627824e-07 -3.5119268 0 Loop time of 0.722682 on 1 procs for 355 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51189929916 -3.51192682914 -3.51192682914 Force two-norm initial, final = 0.0150071 1.98072e-10 Force max component initial, final = 0.011734 4.11323e-11 Final line search alpha, max atom move = 0.5 2.05661e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61149 | 0.61149 | 0.61149 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029432 | 0.029432 | 0.029432 | 0.0 | 4.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.06 Other | | 0.08122 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 99075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99075 -3.5114319 -3.5114319 33.325772 -20.406529 23.614236 96.76961 -3.5114319 0 99100 -3.5114422 -3.5114422 3.2771957 3.267917 4.1708269 2.3928431 -3.5114422 0 99200 -3.5114425 -3.5114425 -0.065891509 -0.52964627 0.18614578 0.14582596 -3.5114425 0 99300 -3.5114425 -3.5114425 0.010543993 0.0094400575 0.012258458 0.0099334618 -3.5114425 0 99400 -3.5114425 -3.5114425 -1.5057237e-06 4.5140803e-05 -4.2127638e-05 -7.5303356e-06 -3.5114425 0 99500 -3.5114425 -3.5114425 -1.5020004e-07 1.1917686e-05 -6.2529402e-07 -1.1742992e-05 -3.5114425 0 99534 -3.5114425 -3.5114425 -1.4568937e-06 2.7750947e-06 -1.7797935e-06 -5.3659824e-06 -3.5114425 0 Loop time of 0.923304 on 1 procs for 459 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51143185627 -3.5114424611 -3.5114424611 Force two-norm initial, final = 0.00913703 4.98216e-10 Force max component initial, final = 0.00712548 3.95111e-10 Final line search alpha, max atom move = 1 3.95111e-10 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75317 | 0.75317 | 0.75317 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037556 | 0.037556 | 0.037556 | 0.0 | 4.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.1319 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 99534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99534 -3.511261 -3.511261 11.846944 -7.3037734 7.6999236 35.144681 -3.511261 0 99600 -3.5112624 -3.5112624 -0.0042050646 -0.027687329 -0.008912207 0.023984342 -3.5112624 0 99700 -3.5112624 -3.5112624 -0.0054551927 -0.0089056883 -0.0099085574 0.0024486677 -3.5112624 0 99800 -3.5112624 -3.5112624 -0.00020650866 -0.0001726967 -0.00035867185 -8.8157438e-05 -3.5112624 0 99841 -3.5112624 -3.5112624 -4.3617811e-06 9.2726062e-06 2.0466189e-05 -4.2824139e-05 -3.5112624 0 Loop time of 0.661801 on 1 procs for 307 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 = -3.51126097059 -3.51126244494 -3.51126244494 Force two-norm initial, final = 0.00333676 4.78465e-09 Force max component initial, final = 0.00258809 3.1536e-09 Final line search alpha, max atom move = 1 3.1536e-09 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54981 | 0.54981 | 0.54981 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 3.74 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.05 Other | | 0.08681 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 99841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99841 -3.511387 -3.511387 -7.8175186 4.1306747 -3.6988793 -23.884351 -3.511387 0 99900 -3.5113876 -3.5113876 -0.063466692 -0.061297253 -0.15690907 0.027806248 -3.5113876 0 100000 -3.5113876 -3.5113876 0.0037359293 -0.0014599047 0.0034712072 0.0091964853 -3.5113876 0 100100 -3.5113876 -3.5113876 0.00010984067 9.5432624e-05 0.00018805459 4.6034786e-05 -3.5113876 0 100200 -3.5113876 -3.5113876 1.2660592e-08 -6.9771914e-08 -3.4545768e-08 1.4229946e-07 -3.5113876 0 100300 -3.5113876 -3.5113876 -4.8490714e-08 -3.1944846e-08 -7.000965e-08 -4.3517646e-08 -3.5113876 0 100400 -3.5113876 -3.5113876 -9.3978532e-10 3.0880394e-10 -1.8437149e-09 -1.284445e-09 -3.5113876 0 100406 -3.5113876 -3.5113876 -1.1271776e-09 -6.1147569e-10 -1.6667259e-09 -1.1033311e-09 -3.5113876 0 Loop time of 1.51114 on 1 procs for 565 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51138699099 -3.51138763895 -3.51138763895 Force two-norm initial, final = 0.00220769 1.73166e-13 Force max component initial, final = 0.00175893 1.22741e-13 Final line search alpha, max atom move = 1 1.22741e-13 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.04 Other | | 0.2256 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 100406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100406 -3.5118113 -3.5118113 -29.935495 16.011528 -21.851842 -83.966172 -3.5118113 0 100500 -3.5118193 -3.5118193 -0.14960456 -0.041563948 0.079331476 -0.48658122 -3.5118193 0 100600 -3.5118193 -3.5118193 0.0009028172 0.0010297033 0.00099267423 0.00068607402 -3.5118193 0 100700 -3.5118193 -3.5118193 -2.081502e-05 -6.0079131e-05 3.8486153e-06 -6.2145443e-06 -3.5118193 0 100779 -3.5118193 -3.5118193 -4.6624158e-09 -1.8283037e-08 1.155149e-08 -7.2557006e-09 -3.5118193 0 Loop time of 1.49662 on 1 procs for 373 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51181129424 -3.51181932304 -3.51181932304 Force two-norm initial, final = 0.00785451 8.50118e-12 Force max component initial, final = 0.00618344 1.57103e-12 Final line search alpha, max atom move = 0.5 7.85517e-13 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.203 | 1.203 | 1.203 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075686 | 0.075686 | 0.075686 | 0.0 | 5.06 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.03 Other | | 0.2174 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 100779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100779 -3.5125251 -3.5125251 -48.034314 30.577991 -36.398106 -138.28283 -3.5125251 0 100800 -3.5125463 -3.5125463 -11.063618 -8.487605 -5.7186446 -18.984605 -3.5125463 0 100900 -3.5125476 -3.5125476 -0.16336788 -0.17920776 -0.1158014 -0.19509446 -3.5125476 0 101000 -3.5125476 -3.5125476 -0.013566627 -0.026823758 -0.010942281 -0.0029338418 -3.5125476 0 101100 -3.5125476 -3.5125476 -8.9728034e-05 -9.1743181e-05 -0.00020751478 3.0073859e-05 -3.5125476 0 101135 -3.5125476 -3.5125476 -5.7545946e-09 -5.77219e-07 5.9961259e-07 -3.9657379e-08 -3.5125476 0 Loop time of 1.21087 on 1 procs for 356 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51252510994 -3.51254757331 -3.51254757331 Force two-norm initial, final = 0.0130372 5.55886e-09 Force max component initial, final = 0.0101825 1.23792e-09 Final line search alpha, max atom move = 0.5 6.18959e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96652 | 0.96652 | 0.96652 | 0.0 | 79.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068633 | 0.068633 | 0.068633 | 0.0 | 5.67 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.04 Other | | 0.1751 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 101135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101135 -3.513507 -3.513507 -66.655886 39.114404 -51.164856 -187.91721 -3.513507 0 101200 -3.5135493 -3.5135493 -0.20598665 1.5196386 -1.7048897 -0.43270887 -3.5135493 0 101300 -3.5135493 -3.5135493 -0.12439281 -0.04180932 -0.22043154 -0.11093758 -3.5135493 0 101400 -3.5135493 -3.5135493 0.001829717 0.0017904035 0.001466036 0.0022327114 -3.5135493 0 101500 -3.5135493 -3.5135493 0.00010468791 7.7608106e-05 0.00010275109 0.00013370452 -3.5135493 0 101519 -3.5135493 -3.5135493 -2.8684654e-05 -7.6553228e-05 -4.2489737e-05 3.2989004e-05 -3.5135493 0 Loop time of 1.55637 on 1 procs for 384 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 = -3.51350703929 -3.51354927919 -3.51354927919 Force two-norm initial, final = 0.0177249 7.2104e-09 Force max component initial, final = 0.0138352 5.63466e-09 Final line search alpha, max atom move = 1 5.63466e-09 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 78.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 8.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.03 Other | | 0.1996 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 101519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101519 -3.5147178 -3.5147178 -81.806359 49.560811 -66.271532 -228.70835 -3.5147178 0 101600 -3.5147811 -3.5147811 -0.78278428 -0.71444734 -1.2192813 -0.41462418 -3.5147811 0 101700 -3.5147811 -3.5147811 -0.0059458845 -0.021897968 0.013187951 -0.0091276365 -3.5147811 0 101800 -3.5147811 -3.5147811 0.00010495737 6.1323076e-05 0.00014595089 0.00010759815 -3.5147811 0 101875 -3.5147811 -3.5147811 -3.2925666e-08 -9.0617191e-09 1.7234706e-08 -1.0694999e-07 -3.5147811 0 Loop time of 1.45322 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51471777271 -3.51478111719 -3.51478111719 Force two-norm initial, final = 0.0216575 4.2313e-10 Force max component initial, final = 0.0168349 9.54185e-11 Final line search alpha, max atom move = 0.5 4.77092e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078515 | 0.078515 | 0.078515 | 0.0 | 5.40 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.03 Other | | 0.1581 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 101875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101875 -3.5160821 -3.5160821 -90.89114 60.949426 -79.481286 -254.14156 -3.5160821 0 101900 -3.5161573 -3.5161573 -16.084468 -20.177729 -14.29853 -13.777144 -3.5161573 0 102000 -3.5161609 -3.5161609 -0.79278466 -0.68966134 -1.0132609 -0.67543178 -3.5161609 0 102100 -3.5161609 -3.5161609 -0.038522129 -0.025459715 -0.068185597 -0.021921076 -3.5161609 0 102200 -3.5161609 -3.5161609 -0.0007097815 -0.00039421212 -0.0014594148 -0.00027571762 -3.5161609 0 102230 -3.5161609 -3.5161609 -5.6143621e-06 2.1609509e-05 -5.1825942e-05 1.3373347e-05 -3.5161609 0 Loop time of 1.24983 on 1 procs for 355 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51608210867 -3.51616092081 -3.51616092081 Force two-norm initial, final = 0.0242356 1.91606e-08 Force max component initial, final = 0.0187023 3.81311e-09 Final line search alpha, max atom move = 0.5 1.90656e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 80.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063844 | 0.063844 | 0.063844 | 0.0 | 5.11 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.010213 | 0.010213 | 0.010213 | 0.0 | 0.82 Other | | 0.1645 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 102230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102230 -3.5174634 -3.5174634 -88.075325 74.921564 -91.033548 -248.11399 -3.5174634 0 102300 -3.5175419 -3.5175419 -1.9200465 -1.5124621 -2.0457913 -2.201886 -3.5175419 0 102400 -3.5175419 -3.5175419 0.011960165 0.005111517 0.028986648 0.0017823294 -3.5175419 0 102500 -3.5175419 -3.5175419 -0.00012702926 -0.00014356806 -0.00015780518 -7.9714549e-05 -3.5175419 0 102600 -3.5175419 -3.5175419 1.1797014e-06 -1.0854463e-06 3.1580603e-06 1.4664902e-06 -3.5175419 0 102669 -3.5175419 -3.5175419 -2.3975223e-08 -1.7077764e-08 -4.6572082e-08 -8.2758216e-09 -3.5175419 0 Loop time of 1.15597 on 1 procs for 439 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 = -3.51746335555 -3.51754194319 -3.51754194319 Force two-norm initial, final = 0.0243106 5.41711e-12 Force max component initial, final = 0.0182537 3.42577e-12 Final line search alpha, max atom move = 1 3.42577e-12 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99044 | 0.99044 | 0.99044 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 3.00 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.04 Other | | 0.1302 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 102669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102669 -3.5186396 -3.5186396 -73.630367 86.05351 -99.251291 -207.69332 -3.5186396 0 102700 -3.5186941 -3.5186941 -6.2693448 19.136219 -14.41036 -23.533893 -3.5186941 0 102800 -3.5186953 -3.5186953 0.0024080123 -0.18878658 -0.0060952037 0.20210582 -3.5186953 0 102900 -3.5186953 -3.5186953 0.003065476 0.001927257 0.0039702707 0.0032989002 -3.5186953 0 103000 -3.5186953 -3.5186953 4.8856792e-05 0.00028390137 0.00012126765 -0.00025859864 -3.5186953 0 103025 -3.5186953 -3.5186953 1.0416928e-07 -1.5495039e-07 2.9244403e-07 1.750142e-07 -3.5186953 0 Loop time of 0.83873 on 1 procs for 356 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51863961132 -3.51869533676 -3.51869533676 Force two-norm initial, final = 0.0213706 2.44286e-09 Force max component initial, final = 0.0152759 5.75697e-10 Final line search alpha, max atom move = 0.5 2.87849e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7081 | 0.7081 | 0.7081 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044038 | 0.044038 | 0.044038 | 0.0 | 5.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.05 Other | | 0.08606 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 103025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103025 -3.5193021 -3.5193021 -37.670062 97.868611 -99.31004 -111.56876 -3.5193021 0 103100 -3.51932 -3.51932 -1.6629395 -2.3358041 -4.0121567 1.3591422 -3.51932 0 103200 -3.5193201 -3.5193201 -0.05524369 -0.073654838 -0.11464771 0.022571477 -3.5193201 0 103300 -3.5193201 -3.5193201 -0.00025930704 -0.00059895361 -0.00029764563 0.00011867811 -3.5193201 0 103380 -3.5193201 -3.5193201 4.1715046e-08 2.4144072e-06 5.7920681e-07 -2.8684689e-06 -3.5193201 0 Loop time of 1.05955 on 1 procs for 355 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51930210854 -3.51932005204 -3.51932005204 Force two-norm initial, final = 0.0145922 1.77809e-09 Force max component initial, final = 0.00820412 3.80896e-10 Final line search alpha, max atom move = 0.5 1.90448e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90496 | 0.90496 | 0.90496 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 2.59 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.04 Other | | 0.1266 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 103380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103380 -3.5191232 -3.5191232 17.274552 102.94332 -91.762024 40.642356 -3.5191232 0 103400 -3.5191259 -3.5191259 1.0710079 1.1998509 0.95972759 1.0534453 -3.5191259 0 103500 -3.519126 -3.519126 -0.0076174709 -0.0045085271 -0.0089564179 -0.0093874677 -3.519126 0 103600 -3.519126 -3.519126 6.4553719e-06 -6.4173819e-06 3.4643521e-06 2.2319145e-05 -3.519126 0 103700 -3.519126 -3.519126 -1.0230309e-09 4.6630083e-08 8.6193275e-08 -1.3589245e-07 -3.519126 0 103800 -3.519126 -3.519126 7.5143206e-10 -1.7376996e-09 -3.8494994e-10 4.3769457e-09 -3.519126 0 103811 -3.519126 -3.519126 9.4567879e-10 1.8162013e-09 1.4024587e-09 -3.8162359e-10 -3.519126 0 Loop time of 1.65585 on 1 procs for 431 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51912317454 -3.51912599141 -3.51912599141 Force two-norm initial, final = 0.0107338 2.23716e-13 Force max component initial, final = 0.00756903 1.33519e-13 Final line search alpha, max atom move = 1 1.33519e-13 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06765 | 0.06765 | 0.06765 | 0.0 | 4.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.03 Other | | 0.2193 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 103811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103811 -3.5179268 -3.5179268 80.657872 98.480809 -76.409359 219.90217 -3.5179268 0 103900 -3.5179826 -3.5179826 0.082706971 0.091600302 -0.039622884 0.19614349 -3.5179826 0 104000 -3.5179826 -3.5179826 0.0002289617 -6.3197124e-05 0.0014453799 -0.00069529765 -3.5179826 0 104100 -3.5179826 -3.5179826 -1.3745314e-05 -9.2245936e-06 -2.4506649e-05 -7.5046996e-06 -3.5179826 0 104200 -3.5179826 -3.5179826 -7.079335e-08 -1.600805e-07 -2.0064104e-08 -3.2235448e-08 -3.5179826 0 104205 -3.5179826 -3.5179826 1.4522424e-08 1.9809974e-08 4.8632145e-08 -2.4874846e-08 -3.5179826 0 Loop time of 0.957455 on 1 procs for 394 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51792675866 -3.51798256456 -3.51798256456 Force two-norm initial, final = 0.022225 9.40903e-12 Force max component initial, final = 0.0161693 3.5772e-12 Final line search alpha, max atom move = 0.5 1.7886e-12 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79348 | 0.79348 | 0.79348 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04505 | 0.04505 | 0.04505 | 0.0 | 4.71 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.1183 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 104205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104205 -3.5158336 -3.5158336 143.81411 83.270269 -54.631451 402.80351 -3.5158336 0 104300 -3.5160077 -3.5160077 -0.10773182 -0.27810035 0.62730661 -0.67240173 -3.5160077 0 104400 -3.5160077 -3.5160077 -0.061111199 -0.067178142 -0.023963746 -0.092191708 -3.5160077 0 104500 -3.5160077 -3.5160077 5.5067477e-05 -0.00032698594 1.710483e-05 0.00047508354 -3.5160077 0 104600 -3.5160077 -3.5160077 1.6988082e-06 1.9894534e-06 -6.0953286e-06 9.2022998e-06 -3.5160077 0 104662 -3.5160077 -3.5160077 -2.6693126e-08 -4.9231267e-09 -7.0763745e-08 -4.3925055e-09 -3.5160077 0 Loop time of 1.30954 on 1 procs for 457 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51583356968 -3.51600771068 -3.51600771068 Force two-norm initial, final = 0.0377222 1.94509e-11 Force max component initial, final = 0.0296242 5.20672e-12 Final line search alpha, max atom move = 0.5 2.60336e-12 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 79.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051979 | 0.051979 | 0.051979 | 0.0 | 3.97 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.04 Other | | 0.2164 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 104662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104662 -3.513208 -3.513208 190.00017 61.309492 -33.112163 541.80317 -3.513208 0 104700 -3.513497 -3.513497 28.311418 27.503054 5.6781722 51.753027 -3.513497 0 104800 -3.5135036 -3.5135036 0.22631001 0.10774183 0.3294949 0.2416933 -3.5135036 0 104900 -3.5135036 -3.5135036 -0.010163203 -0.030682746 0.0057570104 -0.0055638741 -3.5135036 0 105000 -3.5135036 -3.5135036 -0.00022040158 -0.0018784489 0.0028160024 -0.0015987582 -3.5135036 0 105020 -3.5135036 -3.5135036 0.0001249378 0.00011833958 0.00013022996 0.00012624385 -3.5135036 0 Loop time of 0.949316 on 1 procs for 358 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51320804458 -3.51350358828 -3.51350358828 Force two-norm initial, final = 0.0497394 4.74263e-08 Force max component initial, final = 0.0398618 1.01279e-08 Final line search alpha, max atom move = 0.5 5.06396e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80313 | 0.80313 | 0.80313 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028854 | 0.028854 | 0.028854 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.04 Other | | 0.1168 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 105020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105020 -3.5104338 -3.5104338 207.95511 33.361771 -17.157339 607.66088 -3.5104338 0 105100 -3.5107929 -3.5107929 -4.4342318 -4.4212586 -5.8164177 -3.065019 -3.5107929 0 105200 -3.510793 -3.510793 -0.070922564 -0.082467818 -0.088818782 -0.041481094 -3.510793 0 105300 -3.510793 -3.510793 -0.00015962871 -0.00052098059 0.00049492304 -0.00045282858 -3.510793 0 105400 -3.510793 -3.510793 1.0597705e-05 9.5256153e-06 1.1860029e-05 1.0407472e-05 -3.510793 0 105500 -3.510793 -3.510793 1.0709788e-05 7.260637e-06 1.4428832e-05 1.0439896e-05 -3.510793 0 105600 -3.510793 -3.510793 6.9005661e-07 2.0748065e-06 1.6224804e-07 -1.6688473e-07 -3.510793 0 105690 -3.510793 -3.510793 7.1351581e-07 1.0478768e-06 3.7408538e-07 7.1858522e-07 -3.510793 0 Loop time of 2.12701 on 1 procs for 670 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51043380714 -3.51079298766 -3.51079298766 Force two-norm initial, final = 0.05541 1.10229e-10 Force max component initial, final = 0.0447297 7.71864e-11 Final line search alpha, max atom move = 1 7.71864e-11 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8057 | 1.8057 | 1.8057 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 5.33 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.04 Other | | 0.2069 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 105690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105690 -3.5077615 -3.5077615 207.73609 9.8045718 -5.6280366 619.03173 -3.5077615 0 105700 -3.5080641 -3.5080641 -112.74339 -73.899847 -33.529611 -230.80072 -3.5080641 0 105800 -3.5081242 -3.5081242 3.7222595 2.9652941 0.70868302 7.4928015 -3.5081242 0 105900 -3.5081244 -3.5081244 -0.6313477 -1.4395986 -0.84363757 0.38919304 -3.5081244 0 106000 -3.5081244 -3.5081244 -0.073379926 -0.018180665 -0.032110228 -0.16984888 -3.5081244 0 106100 -3.5081244 -3.5081244 -0.00046252273 -0.00043565437 -0.00048975681 -0.00046215701 -3.5081244 0 106200 -3.5081244 -3.5081244 -9.9044832e-07 1.6298738e-06 -3.1699196e-06 -1.4312992e-06 -3.5081244 0 106300 -3.5081244 -3.5081244 1.1641712e-10 4.7886787e-10 4.5979851e-10 -5.8941502e-10 -3.5081244 0 106343 -3.5081244 -3.5081244 2.2919949e-10 -1.8609459e-10 2.4867913e-11 8.4882515e-10 -3.5081244 0 Loop time of 2.12051 on 1 procs for 653 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50776147671 -3.50812442698 -3.50812442698 Force two-norm initial, final = 0.0560968 1.2844e-13 Force max component initial, final = 0.0455925 6.25131e-14 Final line search alpha, max atom move = 1 6.25131e-14 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7427 | 1.7427 | 1.7427 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 5.28 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.2649 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 106343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106343 -3.5053227 -3.5053227 194.86622 -6.9134649 -0.29434512 591.80647 -3.5053227 0 106400 -3.5056484 -3.5056484 1.4123197 4.7478799 8.7789709 -9.2898918 -3.5056484 0 106500 -3.5056489 -3.5056489 0.44172085 1.8162054 0.1677171 -0.65875996 -3.5056489 0 106600 -3.5056489 -3.5056489 0.011896194 0.011868451 0.032239673 -0.0084195411 -3.5056489 0 106698 -3.5056489 -3.5056489 3.6236774e-06 0.00035692703 -0.00065970757 0.00031365157 -3.5056489 0 Loop time of 1.20431 on 1 procs for 355 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50532271909 -3.50564892671 -3.50564892671 Force two-norm initial, final = 0.0533045 1.23856e-07 Force max component initial, final = 0.043613 4.86421e-08 Final line search alpha, max atom move = 0.5 2.43211e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066893 | 0.066893 | 0.066893 | 0.0 | 5.55 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.03 Other | | 0.1155 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 106698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106698 -3.5031716 -3.5031716 173.46033 -17.840598 1.9397496 536.28184 -3.5031716 0 106700 -3.5032319 -3.5032319 161.68066 393.16767 374.6171 -282.74278 -3.5032319 0 106800 -3.5034403 -3.5034403 0.27500617 -1.4051536 0.37511564 1.8550564 -3.5034403 0 106900 -3.5034404 -3.5034404 -0.18180567 -0.079099391 -0.29400274 -0.17231488 -3.5034404 0 107000 -3.5034404 -3.5034404 0.0012603838 0.01003705 0.013133442 -0.019389341 -3.5034404 0 107100 -3.5034404 -3.5034404 0.0061665753 0.0074039416 0.0075171732 0.0035786112 -3.5034404 0 107200 -3.5034404 -3.5034404 1.5982914e-05 1.396091e-05 1.4495411e-05 1.9492421e-05 -3.5034404 0 107300 -3.5034404 -3.5034404 3.0531787e-07 4.0980451e-07 4.5418954e-07 5.1959573e-08 -3.5034404 0 107400 -3.5034404 -3.5034404 8.7385572e-09 1.2512814e-08 1.4054358e-08 -3.515006e-10 -3.5034404 0 107496 -3.5034404 -3.5034404 -8.7643754e-10 -1.1548571e-09 -1.031128e-09 -4.433275e-10 -3.5034404 0 Loop time of 2.1882 on 1 procs for 798 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 = -3.50317163788 -3.50344035326 -3.50344035326 Force two-norm initial, final = 0.0481644 1.33724e-13 Force max component initial, final = 0.039544 8.52092e-14 Final line search alpha, max atom move = 1 8.52092e-14 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 81.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07875 | 0.07875 | 0.07875 | 0.0 | 3.60 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.05 Other | | 0.3271 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 107496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107496 -3.5013235 -3.5013235 152.89994 -20.045598 5.098232 473.64719 -3.5013235 0 107500 -3.5014704 -3.5014704 -145.07212 -152.3264 -136.02108 -146.86889 -3.5014704 0 107600 -3.5015317 -3.5015317 -0.76357854 -0.89442358 1.1298935 -2.5262056 -3.5015317 0 107700 -3.5015317 -3.5015317 -0.035217471 -0.091311727 0.046468941 -0.060809627 -3.5015317 0 107774 -3.5015317 -3.5015317 -0.0065480035 0.0035441715 -0.01584789 -0.0073402923 -3.5015317 0 Loop time of 0.503463 on 1 procs for 278 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 = -3.50132345256 -3.5015317264 -3.5015317264 Force two-norm initial, final = 0.0423232 1.34243e-06 Force max component initial, final = 0.0349444 1.16972e-06 Final line search alpha, max atom move = 1 1.16972e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42243 | 0.42243 | 0.42243 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 4.30 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.07 Other | | 0.05894 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 107774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107774 -3.4997712 -3.4997712 126.34872 -26.751497 4.8828675 400.91478 -3.4997712 0 107800 -3.4999153 -3.4999153 -10.405955 -31.709806 14.320742 -13.8288 -3.4999153 0 107900 -3.4999226 -3.4999226 -0.1554633 0.22073963 0.55785455 -1.2449841 -3.4999226 0 108000 -3.4999226 -3.4999226 -0.035803682 -0.082999083 -0.0077472443 -0.016664719 -3.4999226 0 108078 -3.4999226 -3.4999226 0.00015756288 -0.0013082105 0.00083942834 0.00094147078 -3.4999226 0 Loop time of 0.700106 on 1 procs for 304 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49977121832 -3.49992259705 -3.49992259705 Force two-norm initial, final = 0.0357912 1.94182e-07 Force max component initial, final = 0.0295929 9.66091e-08 Final line search alpha, max atom move = 1 9.66091e-08 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58936 | 0.58936 | 0.58936 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041445 | 0.041445 | 0.041445 | 0.0 | 5.92 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.05 Other | | 0.06889 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 108078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108078 -3.4985013 -3.4985013 104.19852 -23.584391 5.2436531 330.93628 -3.4985013 0 108100 -3.4986001 -3.4986001 -11.830993 14.842881 10.235003 -60.570862 -3.4986001 0 108200 -3.4986055 -3.4986055 -1.9767862 -3.0396176 0.88517763 -3.7759185 -3.4986055 0 108300 -3.4986056 -3.4986056 0.22733151 0.067753798 0.075931939 0.5383088 -3.4986056 0 108400 -3.4986056 -3.4986056 0.070731591 -0.026355054 0.10467897 0.13387085 -3.4986056 0 108500 -3.4986056 -3.4986056 0.0069125512 0.0019874667 0.0058945773 0.01285561 -3.4986056 0 108600 -3.4986056 -3.4986056 -3.3948333e-05 -0.00010842229 2.6506812e-05 -1.9929518e-05 -3.4986056 0 108700 -3.4986056 -3.4986056 -1.3196337e-05 -2.5415865e-05 7.7197314e-08 -1.4250344e-05 -3.4986056 0 108755 -3.4986056 -3.4986056 -3.7666893e-06 -3.8092304e-06 -3.9219711e-06 -3.5688663e-06 -3.4986056 0 Loop time of 1.52044 on 1 procs for 677 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 = -3.49850134929 -3.49860562112 -3.49860562112 Force two-norm initial, final = 0.0294579 4.99446e-10 Force max component initial, final = 0.0244378 2.89709e-10 Final line search alpha, max atom move = 1 2.89709e-10 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3093 | 1.3093 | 1.3093 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053458 | 0.053458 | 0.053458 | 0.0 | 3.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.1567 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 108755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108755 -3.4975013 -3.4975013 79.129073 -24.203489 2.5495218 259.04119 -3.4975013 0 108800 -3.4975665 -3.4975665 12.241864 4.6525049 22.022648 10.050439 -3.4975665 0 108900 -3.4975667 -3.4975667 0.53100661 0.44419696 0.90079846 0.24802442 -3.4975667 0 109000 -3.4975667 -3.4975667 -0.010170797 -0.12627265 -0.0015744747 0.097334728 -3.4975667 0 109069 -3.4975667 -3.4975667 -0.00027992645 0.00031845934 -0.00053487974 -0.00062335894 -3.4975667 0 Loop time of 1.27647 on 1 procs for 314 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49750127997 -3.49756666714 -3.49756666714 Force two-norm initial, final = 0.0230838 8.67188e-08 Force max component initial, final = 0.0191357 4.60485e-08 Final line search alpha, max atom move = 1 4.60485e-08 Iterations, force evaluations = 314 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1032 | 1.1032 | 1.1032 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028875 | 0.028875 | 0.028875 | 0.0 | 2.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.03 Other | | 0.1439 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 109069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109069 -3.4967593 -3.4967593 57.417668 -19.71608 0.75032471 191.21876 -3.4967593 0 109100 -3.4967951 -3.4967951 -9.5664355 -11.172612 -5.8530932 -11.673602 -3.4967951 0 109200 -3.4967957 -3.4967957 -0.32448804 -0.16003877 -0.4798503 -0.33357505 -3.4967957 0 109300 -3.4967957 -3.4967957 -0.0026273921 -0.020378798 0.0098150433 0.0026815788 -3.4967957 0 109400 -3.4967957 -3.4967957 0.0016305833 0.0015654798 0.0015813012 0.001744969 -3.4967957 0 109432 -3.4967957 -3.4967957 3.5989994e-07 6.9346354e-06 -6.8581669e-06 1.0032314e-06 -3.4967957 0 Loop time of 1.04865 on 1 procs for 363 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49675934918 -3.49679566898 -3.49679566898 Force two-norm initial, final = 0.0170451 2.58582e-08 Force max component initial, final = 0.0141297 8.27779e-09 Final line search alpha, max atom move = 0.5 4.13889e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8824 | 0.8824 | 0.8824 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.04 Other | | 0.1364 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 109432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109432 -3.4962633 -3.4962633 39.511854 -12.715335 2.0989382 129.15196 -3.4962633 0 109500 -3.4962798 -3.4962798 0.16008673 0.7283106 -1.016485 0.76843462 -3.4962798 0 109600 -3.4962799 -3.4962799 0.0012154338 0.0044148248 0.010897442 -0.011665965 -3.4962799 0 109700 -3.4962799 -3.4962799 0.00017701964 0.00024081094 1.2313541e-06 0.00028901663 -3.4962799 0 109800 -3.4962799 -3.4962799 -3.186239e-06 -5.4597107e-06 1.2905798e-06 -5.3895862e-06 -3.4962799 0 109883 -3.4962799 -3.4962799 -2.1000502e-08 -5.7433619e-08 3.9061469e-08 -4.4629355e-08 -3.4962799 0 Loop time of 0.865473 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 = -3.49626330246 -3.49627985113 -3.49627985113 Force two-norm initial, final = 0.0114523 9.23327e-12 Force max component initial, final = 0.00954539 4.24549e-12 Final line search alpha, max atom move = 1 4.24549e-12 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72331 | 0.72331 | 0.72331 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036877 | 0.036877 | 0.036877 | 0.0 | 4.26 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.1046 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 109883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109883 -3.496007 -3.496007 20.910915 -4.6033472 1.786976 65.549116 -3.496007 0 109900 -3.4960111 -3.4960111 0.50715633 -1.6787716 1.1878782 2.0123623 -3.4960111 0 110000 -3.4960115 -3.4960115 0.069138011 0.077786508 0.11704094 0.012586584 -3.4960115 0 110100 -3.4960115 -3.4960115 0.00011994532 -0.00016521272 5.2762695e-06 0.00051977241 -3.4960115 0 110118 -3.4960115 -3.4960115 4.1891221e-05 -6.223098e-05 -4.1325107e-05 0.00022922975 -3.4960115 0 Loop time of 0.603472 on 1 procs for 235 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49600702071 -3.49601146552 -3.49601146552 Force two-norm initial, final = 0.00582816 2.50212e-08 Force max component initial, final = 0.00484533 1.69445e-08 Final line search alpha, max atom move = 1 1.69445e-08 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53373 | 0.53373 | 0.53373 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 3.04 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.04 Other | | 0.05104 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108754 ave 108754 max 108754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108754 Ave neighs/atom = 937.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 110118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110118 -3.4959886 -3.4959886 3.7137628 2.1708807 0.82800126 8.1424065 -3.4959886 0 110200 -3.4959887 -3.4959887 -0.024908343 -0.018495576 -0.027183918 -0.029045537 -3.4959887 0 110300 -3.4959887 -3.4959887 -0.00013168741 -5.7316901e-05 -0.00015312055 -0.00018462477 -3.4959887 0 110400 -3.4959887 -3.4959887 -2.8946402e-07 -1.6279772e-08 -2.2522877e-07 -6.2688354e-07 -3.4959887 0 110500 -3.4959887 -3.4959887 -2.9113701e-09 -8.1308566e-10 -3.8043972e-09 -4.1166274e-09 -3.4959887 0 110518 -3.4959887 -3.4959887 9.9829322e-11 -4.8007082e-10 7.1863382e-10 6.0924964e-11 -3.4959887 0 Loop time of 0.720288 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49598860604 -3.49598865506 -3.49598865506 Force two-norm initial, final = 0.000695178 1.2814e-13 Force max component initial, final = 0.000601927 5.31256e-14 Final line search alpha, max atom move = 1 5.31256e-14 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60387 | 0.60387 | 0.60387 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030723 | 0.030723 | 0.030723 | 0.0 | 4.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.06 Other | | 0.08514 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 110518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110518 -3.4962069 -3.4962069 -17.184369 3.5136081 -1.7453644 -53.321351 -3.4962069 0 110600 -3.4962099 -3.4962099 -0.18944891 -0.13699127 -0.35545856 -0.075896884 -3.4962099 0 110700 -3.4962099 -3.4962099 -0.00055458958 -0.00047730656 -0.00071959315 -0.00046686904 -3.4962099 0 110736 -3.4962099 -3.4962099 2.3886723e-06 2.3449602e-05 -2.3038487e-06 -1.3979737e-05 -3.4962099 0 Loop time of 0.422197 on 1 procs for 218 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 = -3.49620688856 -3.49620985709 -3.49620985709 Force two-norm initial, final = 0.00471211 3.41182e-09 Force max component initial, final = 0.00394182 1.73341e-09 Final line search alpha, max atom move = 1 1.73341e-09 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35318 | 0.35318 | 0.35318 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 4.25 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.06 Other | | 0.05074 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 110736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110736 -3.4966635 -3.4966635 -33.863009 10.85149 -1.7497812 -110.69073 -3.4966635 0 110800 -3.4966766 -3.4966766 0.34956219 0.54939924 0.21254007 0.28674726 -3.4966766 0 110900 -3.4966766 -3.4966766 -0.0060060741 -0.00800851 -0.0024090086 -0.0076007038 -3.4966766 0 111000 -3.4966766 -3.4966766 0.00016224876 0.00024888775 8.9682512e-05 0.00014817603 -3.4966766 0 111091 -3.4966766 -3.4966766 -1.3298293e-09 1.8208153e-08 -4.5947463e-08 2.3749822e-08 -3.4966766 0 Loop time of 1.50474 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4966635119 -3.4966765712 -3.4966765712 Force two-norm initial, final = 0.00980422 2.76834e-11 Force max component initial, final = 0.00818236 4.91348e-12 Final line search alpha, max atom move = 0.5 2.45674e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 80.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067717 | 0.067717 | 0.067717 | 0.0 | 4.50 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.03 Other | | 0.2225 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108794 ave 108794 max 108794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108794 Ave neighs/atom = 937.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 111091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111091 -3.4973656 -3.4973656 -51.545745 14.156045 -1.9390499 -166.85423 -3.4973656 0 111100 -3.4973908 -3.4973908 49.603177 54.825141 67.254664 26.729726 -3.4973908 0 111200 -3.497396 -3.497396 0.11476342 0.54325607 0.10899802 -0.30796382 -3.497396 0 111300 -3.497396 -3.497396 0.0034285872 -0.0062466206 0.0052693855 0.011262997 -3.497396 0 111400 -3.497396 -3.497396 0.00037802622 0.0021084709 3.2888242e-05 -0.0010072805 -3.497396 0 111447 -3.497396 -3.497396 1.0535925e-08 -1.9211902e-06 1.7409221e-06 2.1187588e-07 -3.497396 0 Loop time of 1.46359 on 1 procs for 356 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49736564451 -3.49739601518 -3.49739601518 Force two-norm initial, final = 0.0147898 1.02345e-08 Force max component initial, final = 0.0123324 1.94109e-09 Final line search alpha, max atom move = 0.5 9.70545e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066283 | 0.066283 | 0.066283 | 0.0 | 4.53 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.04 Other | | 0.179 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 111447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111447 -3.498324 -3.498324 -69.981562 17.048942 -3.5734356 -223.42019 -3.498324 0 111500 -3.4983793 -3.4983793 -0.16377964 -0.14257797 0.13282433 -0.48158528 -3.4983793 0 111600 -3.4983793 -3.4983793 -0.027752357 -0.032286321 -0.03188596 -0.019084791 -3.4983793 0 111700 -3.4983793 -3.4983793 -0.012127389 -0.0087112486 -0.0071015504 -0.020569367 -3.4983793 0 111800 -3.4983793 -3.4983793 3.2014287e-07 7.1963012e-05 1.9962203e-05 -9.0964786e-05 -3.4983793 0 111803 -3.4983793 -3.4983793 2.5997375e-07 3.7808758e-06 -6.794199e-07 -2.3215347e-06 -3.4983793 0 Loop time of 1.22011 on 1 procs for 356 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49832401696 -3.4983793302 -3.4983793302 Force two-norm initial, final = 0.019796 1.45692e-08 Force max component initial, final = 0.0165099 3.2407e-09 Final line search alpha, max atom move = 0.5 1.62035e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97356 | 0.97356 | 0.97356 | 0.0 | 79.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047997 | 0.047997 | 0.047997 | 0.0 | 3.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.04 Other | | 0.1979 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 111803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111803 -3.4995515 -3.4995515 -86.143838 21.055852 -3.5306158 -275.95675 -3.4995515 0 111900 -3.4996386 -3.4996386 -0.12189168 -0.28834825 0.18572357 -0.26305035 -3.4996386 0 112000 -3.4996386 -3.4996386 -0.00058447593 0.00012623821 0.0010953036 -0.0029749696 -3.4996386 0 112100 -3.4996386 -3.4996386 -2.6044499e-06 -9.3396975e-06 4.7029206e-06 -3.1765727e-06 -3.4996386 0 112158 -3.4996386 -3.4996386 1.210242e-09 3.0276383e-08 -7.0043717e-09 -1.9641285e-08 -3.4996386 0 Loop time of 1.4034 on 1 procs for 355 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49955150412 -3.49963858427 -3.49963858427 Force two-norm initial, final = 0.0245461 1.26044e-11 Force max component initial, final = 0.0203865 2.67847e-12 Final line search alpha, max atom move = 0.5 1.33923e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 77.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078247 | 0.078247 | 0.078247 | 0.0 | 5.58 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.03 Other | | 0.2397 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 112158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112158 -3.5010599 -3.5010599 -105.32 19.915 -4.9705541 -330.90444 -3.5010599 0 112200 -3.5011848 -3.5011848 1.5088534 -1.9480413 5.782369 0.69223245 -3.5011848 0 112300 -3.501187 -3.501187 -0.26367238 -0.092734171 -0.65811497 -0.040167982 -3.501187 0 112400 -3.501187 -3.501187 -0.0090590465 -0.0082451744 -0.0098894267 -0.0090425383 -3.501187 0 112500 -3.501187 -3.501187 -9.3724682e-05 -0.000166151 0.00018818115 -0.00030320419 -3.501187 0 112600 -3.501187 -3.501187 8.5516338e-06 5.2820188e-06 2.3822248e-05 -3.4493655e-06 -3.501187 0 112700 -3.501187 -3.501187 3.223449e-07 4.5035629e-07 1.4946534e-07 3.6721306e-07 -3.501187 0 112729 -3.501187 -3.501187 -6.7080316e-09 -1.677015e-08 -3.3646079e-09 1.0662604e-11 -3.501187 0 Loop time of 1.77349 on 1 procs for 571 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50105989568 -3.50118695484 -3.50118695484 Force two-norm initial, final = 0.0294283 2.42655e-12 Force max component initial, final = 0.0244374 1.23792e-12 Final line search alpha, max atom move = 0.5 6.18959e-13 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09967 | 0.09967 | 0.09967 | 0.0 | 5.62 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.1683 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 112729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112729 -3.50286 -3.50286 -122.27871 18.916567 -4.2328126 -381.51987 -3.50286 0 112800 -3.5030327 -3.5030327 3.5631464 3.2670265 9.8860192 -2.4636064 -3.5030327 0 112900 -3.5030329 -3.5030329 0.061004011 0.074803354 0.1359503 -0.027741617 -3.5030329 0 113000 -3.5030329 -3.5030329 -0.0026386689 0.00015984591 -0.0036630983 -0.0044127544 -3.5030329 0 113100 -3.5030329 -3.5030329 -4.7169844e-05 0.00010310525 0.00010925466 -0.00035386945 -3.5030329 0 113200 -3.5030329 -3.5030329 -3.6656562e-06 -9.5861263e-07 1.2462694e-06 -1.1284625e-05 -3.5030329 0 113300 -3.5030329 -3.5030329 1.9252546e-09 5.7003198e-10 1.9206413e-09 3.2850904e-09 -3.5030329 0 113301 -3.5030329 -3.5030329 6.0069026e-09 1.0994161e-08 3.0734196e-08 -2.3707649e-08 -3.5030329 0 Loop time of 1.70564 on 1 procs for 572 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50285997327 -3.50303285136 -3.50303285136 Force two-norm initial, final = 0.0340093 3.01258e-12 Force max component initial, final = 0.0281638 2.26785e-12 Final line search alpha, max atom move = 1 2.26785e-12 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067472 | 0.067472 | 0.067472 | 0.0 | 3.96 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.2089 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 113301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113301 -3.5049544 -3.5049544 -139.54488 13.502207 -3.9422189 -428.19462 -3.5049544 0 113400 -3.505178 -3.505178 -0.30043339 -1.8199343 0.95649764 -0.037863541 -3.505178 0 113500 -3.5051781 -3.5051781 0.0026625672 0.0013465881 0.0041484971 0.0024926163 -3.5051781 0 Loop time of 0.64509 on 1 procs for 199 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50495435283 -3.50517807862 -3.50517807862 Force two-norm initial, final = 0.038266 6.17828e-07 Force max component initial, final = 0.0315943 3.05951e-07 Final line search alpha, max atom move = 0.5 1.52976e-07 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49604 | 0.49604 | 0.49604 | 0.0 | 76.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029728 | 0.029728 | 0.029728 | 0.0 | 4.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.04 Other | | 0.119 | | | 18.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 113500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113500 -3.5073297 -3.5073297 -152.15729 8.5243277 0.28781434 -465.28402 -3.5073297 0 113600 -3.5076 -3.5076 0.087445887 -0.30197167 0.73736618 -0.17305684 -3.5076 0 113700 -3.5076001 -3.5076001 -0.0083502211 -0.039708539 0.010792371 0.0038655043 -3.5076001 0 113800 -3.5076001 -3.5076001 -0.00081437042 0.00053942452 0.0021766461 -0.0051591818 -3.5076001 0 113854 -3.5076001 -3.5076001 5.7320545e-06 -5.5528572e-05 9.2711764e-06 6.3453559e-05 -3.5076001 0 Loop time of 1.36237 on 1 procs for 354 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50732965763 -3.50760006538 -3.50760006538 Force two-norm initial, final = 0.0417517 1.33898e-07 Force max component initial, final = 0.0343126 3.35246e-08 Final line search alpha, max atom move = 0.5 1.67623e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061712 | 0.061712 | 0.061712 | 0.0 | 4.53 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.03 Other | | 0.149 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 113854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113854 -3.5099288 -3.5099288 -162.93821 -4.7352426 5.0078249 -489.08722 -3.5099288 0 113900 -3.5102299 -3.5102299 6.7814589 11.171716 4.3953004 4.7773602 -3.5102299 0 114000 -3.5102338 -3.5102338 -0.026356786 0.094493907 -0.034976396 -0.13858787 -3.5102338 0 114100 -3.5102338 -3.5102338 -0.00075299462 0.00034794586 0.0012646968 -0.0038716265 -3.5102338 0 114200 -3.5102338 -3.5102338 -5.735461e-06 -1.8095172e-06 -7.1182945e-06 -8.2785713e-06 -3.5102338 0 114212 -3.5102338 -3.5102338 1.5721509e-07 2.8140729e-07 2.4834508e-07 -5.81071e-08 -3.5102338 0 Loop time of 0.951055 on 1 procs for 358 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5099288071 -3.5102338153 -3.5102338153 Force two-norm initial, final = 0.0440791 2.28989e-10 Force max component initial, final = 0.0360473 5.81334e-11 Final line search alpha, max atom move = 0.5 2.90667e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77887 | 0.77887 | 0.77887 | 0.0 | 81.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 3.12 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.05 Other | | 0.1419 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 114212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114212 -3.5126318 -3.5126318 -165.68743 -21.238337 12.840875 -488.66482 -3.5126318 0 114300 -3.5129422 -3.5129422 -0.41020852 1.6847722 -0.053604187 -2.8617935 -3.5129422 0 114400 -3.5129423 -3.5129423 0.0071000908 -0.012159215 0.013968309 0.019491178 -3.5129423 0 114500 -3.5129423 -3.5129423 0.00039109877 -0.0035138992 0.0010545449 0.0036326506 -3.5129423 0 114600 -3.5129423 -3.5129423 2.9365424e-05 2.9173091e-05 4.1291999e-05 1.7631183e-05 -3.5129423 0 114646 -3.5129423 -3.5129423 -2.1717393e-08 -7.6613415e-08 7.1963372e-08 -6.0502136e-08 -3.5129423 0 Loop time of 1.96027 on 1 procs for 434 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51263180232 -3.51294226807 -3.51294226807 Force two-norm initial, final = 0.0442937 5.5864e-11 Force max component initial, final = 0.035995 1.09951e-11 Final line search alpha, max atom move = 0.5 5.49757e-12 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053814 | 0.053814 | 0.053814 | 0.0 | 2.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.03 Other | | 0.2765 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 114646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114646 -3.5152314 -3.5152314 -157.4351 -42.924468 24.414778 -453.79561 -3.5152314 0 114700 -3.5154996 -3.5154996 2.8586112 11.649507 -0.6807056 -2.3929676 -3.5154996 0 114800 -3.5155014 -3.5155014 0.61453614 0.18172548 1.1575696 0.50431333 -3.5155014 0 114900 -3.5155014 -3.5155014 0.0057556037 -0.0032784578 0.00069000871 0.01985526 -3.5155014 0 115000 -3.5155014 -3.5155014 1.83809e-05 0.00036656585 -0.00014220266 -0.00016922048 -3.5155014 0 115100 -3.5155014 -3.5155014 2.4931936e-05 2.8872781e-05 1.0813971e-05 3.5109057e-05 -3.5155014 0 115200 -3.5155014 -3.5155014 1.256075e-08 -1.5616478e-08 1.8834629e-08 3.4464099e-08 -3.5155014 0 115207 -3.5155014 -3.5155014 -3.4141122e-08 -1.8103194e-08 -8.0860612e-08 -3.4595589e-09 -3.5155014 0 Loop time of 1.53499 on 1 procs for 561 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51523137571 -3.51550140592 -3.51550140592 Force two-norm initial, final = 0.0414264 6.19242e-12 Force max component initial, final = 0.0334073 5.94961e-12 Final line search alpha, max atom move = 1 5.94961e-12 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060764 | 0.060764 | 0.060764 | 0.0 | 3.96 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.04 Other | | 0.1694 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 115207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115207 -3.5174195 -3.5174195 -130.06637 -65.657329 43.249508 -367.79128 -3.5174195 0 115300 -3.5175968 -3.5175968 0.64094535 0.077980598 0.95677022 0.88808524 -3.5175968 0 115400 -3.5175969 -3.5175969 0.00081027445 0.0079686552 -0.00038267562 -0.0051551562 -3.5175969 0 115500 -3.5175969 -3.5175969 8.4957463e-06 7.1777715e-06 3.3605708e-06 1.4948897e-05 -3.5175969 0 115562 -3.5175969 -3.5175969 -1.4954705e-08 -3.6747793e-08 1.3078758e-07 -1.389039e-07 -3.5175969 0 Loop time of 0.98272 on 1 procs for 355 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51741953573 -3.5175968675 -3.5175968675 Force two-norm initial, final = 0.0341452 1.15173e-10 Force max component initial, final = 0.0270618 2.88305e-11 Final line search alpha, max atom move = 0.5 1.44153e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86184 | 0.86184 | 0.86184 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030911 | 0.030911 | 0.030911 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.05 Other | | 0.08943 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 115562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115562 -3.5188414 -3.5188414 -85.704518 -87.574423 64.681841 -234.22097 -3.5188414 0 115600 -3.5189111 -3.5189111 7.5779109 8.7576611 2.8398544 11.136217 -3.5189111 0 115700 -3.5189119 -3.5189119 0.063684509 0.059291266 0.10054693 0.03121533 -3.5189119 0 115800 -3.5189119 -3.5189119 0.00024033656 -6.8211097e-05 -0.00014815949 0.00093738028 -3.5189119 0 115900 -3.5189119 -3.5189119 1.9974548e-06 8.6055406e-06 1.6146474e-06 -4.2278237e-06 -3.5189119 0 115925 -3.5189119 -3.5189119 4.1670752e-09 4.7697142e-09 8.3109737e-09 -5.7946225e-10 -3.5189119 0 Loop time of 0.881654 on 1 procs for 363 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5188414402 -3.51891187927 -3.51891187927 Force two-norm initial, final = 0.0229149 2.62949e-11 Force max component initial, final = 0.0172269 6.94805e-12 Final line search alpha, max atom move = 0.5 3.47402e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73652 | 0.73652 | 0.73652 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032624 | 0.032624 | 0.032624 | 0.0 | 3.70 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.05 Other | | 0.1119 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 115925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115925 -3.519279 -3.519279 -28.405668 -102.70936 88.287983 -70.795628 -3.519279 0 116000 -3.5192859 -3.5192859 0.18754858 -0.30717746 0.15060591 0.71921729 -3.5192859 0 116100 -3.5192859 -3.5192859 -0.032645776 -0.015422005 -0.059203976 -0.023311346 -3.5192859 0 116200 -3.5192859 -3.5192859 -0.0018939193 -0.0025977734 -0.0017168497 -0.0013671349 -3.5192859 0 116287 -3.5192859 -3.5192859 3.0298399e-06 -2.1485693e-05 4.0300898e-05 -9.7256851e-06 -3.5192859 0 Loop time of 0.946803 on 1 procs for 362 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51927903415 -3.51928587852 -3.51928587852 Force two-norm initial, final = 0.011819 1.6706e-08 Force max component initial, final = 0.00755236 3.04486e-09 Final line search alpha, max atom move = 0.5 1.52243e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81105 | 0.81105 | 0.81105 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 3.36 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.05 Other | | 0.1034 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 116287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116287 -3.5187916 -3.5187916 31.927377 -102.81075 104.46908 94.123795 -3.5187916 0 116300 -3.5188026 -3.5188026 8.6494585 11.81347 11.891547 2.2433582 -3.5188026 0 116400 -3.5188037 -3.5188037 0.12658487 0.11410002 -0.087111957 0.35276654 -3.5188037 0 116500 -3.5188037 -3.5188037 0.0080281325 0.0066286008 -0.0081900337 0.02564583 -3.5188037 0 116600 -3.5188037 -3.5188037 0.0001468843 0.0011928181 -0.00015519038 -0.00059697476 -3.5188037 0 116700 -3.5188037 -3.5188037 0.00012734819 9.3010866e-05 7.964132e-05 0.00020939239 -3.5188037 0 116725 -3.5188037 -3.5188037 3.720759e-07 3.6922511e-06 -4.9330728e-07 -2.0827161e-06 -3.5188037 0 Loop time of 1.02964 on 1 procs for 438 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 = -3.51879156159 -3.51880370663 -3.51880370663 Force two-norm initial, final = 0.0138422 1.16285e-09 Force max component initial, final = 0.00768115 2.71559e-10 Final line search alpha, max atom move = 1 2.71559e-10 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84788 | 0.84788 | 0.84788 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039371 | 0.039371 | 0.039371 | 0.0 | 3.82 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.05 Other | | 0.1417 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 116725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116725 -3.5175763 -3.5175763 84.216916 16.570779 4.9462714 231.1337 -3.5175763 0 116800 -3.5176355 -3.5176355 0.65882121 0.63492922 0.60160188 0.73993253 -3.5176355 0 116900 -3.5176355 -3.5176355 -0.01572728 -0.011078536 -0.017794592 -0.018308713 -3.5176355 0 117000 -3.5176355 -3.5176355 0.00019935511 0.00013377034 2.6216342e-05 0.00043807864 -3.5176355 0 117008 -3.5176355 -3.5176355 -0.00010647663 -6.4228712e-05 2.2825401e-05 -0.00027802657 -3.5176355 0 Loop time of 1.07489 on 1 procs for 283 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51757634595 -3.51763549038 -3.51763549038 Force two-norm initial, final = 0.0212027 3.40985e-08 Force max component initial, final = 0.0169957 2.04426e-08 Final line search alpha, max atom move = 1 2.04426e-08 Iterations, force evaluations = 283 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86948 | 0.86948 | 0.86948 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 2.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.03 Other | | 0.182 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 117008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117008 -3.5163113 -3.5163113 88.657855 -85.977208 98.378686 253.57209 -3.5163113 0 117100 -3.5163832 -3.5163832 -0.070501162 0.12269021 0.10412731 -0.438321 -3.5163832 0 117200 -3.5163832 -3.5163832 0.0075409926 0.016036186 0.0092837568 -0.0026969647 -3.5163832 0 117300 -3.5163832 -3.5163832 3.5166972e-05 2.7775918e-05 3.4129362e-05 4.3595634e-05 -3.5163832 0 117365 -3.5163832 -3.5163832 -2.5648802e-07 -2.4827803e-07 -2.6278519e-07 -2.5840082e-07 -3.5163832 0 Loop time of 1.3106 on 1 procs for 357 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51631134395 -3.51638321296 -3.51638321296 Force two-norm initial, final = 0.0251454 5.23946e-11 Force max component initial, final = 0.0186498 1.93294e-11 Final line search alpha, max atom move = 0.5 9.66472e-12 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1155 | 1.1155 | 1.1155 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084221 | 0.084221 | 0.084221 | 0.0 | 6.43 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.03 Other | | 0.1104 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 117365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117365 -3.5148355 -3.5148355 102.86912 -78.460692 91.717048 295.35099 -3.5148355 0 117400 -3.5149294 -3.5149294 1.3823248 1.5916866 -4.1656743 6.720962 -3.5149294 0 117500 -3.5149314 -3.5149314 -0.054457502 0.47818337 -0.33022135 -0.31133452 -3.5149314 0 117600 -3.5149314 -3.5149314 0.010329732 -0.040666614 0.028092861 0.043562948 -3.5149314 0 117700 -3.5149314 -3.5149314 -5.2440078e-05 -7.4857045e-05 0.00022643707 -0.00030890026 -3.5149314 0 117721 -3.5149314 -3.5149314 2.3678603e-07 2.7838379e-06 -3.7723493e-06 1.6988695e-06 -3.5149314 0 Loop time of 0.854123 on 1 procs for 356 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51483549909 -3.51493140001 -3.51493140001 Force two-norm initial, final = 0.0285203 2.56693e-08 Force max component initial, final = 0.0217278 5.25667e-09 Final line search alpha, max atom move = 0.5 2.62833e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6662 | 0.6662 | 0.6662 | 0.0 | 78.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0795 | 0.0795 | 0.0795 | 0.0 | 9.31 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.04 Other | | 0.1079 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 117721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117721 -3.5134051 -3.5134051 104.19769 -66.181188 80.246746 298.5275 -3.5134051 0 117800 -3.5134992 -3.5134992 -1.6023046 1.149553 -0.39237199 -5.5640947 -3.5134992 0 117900 -3.5134993 -3.5134993 0.25458829 0.25069417 0.2233519 0.28971881 -3.5134993 0 118000 -3.5134993 -3.5134993 -0.0017250777 -0.0028188371 -0.0023144622 -4.1933708e-05 -3.5134993 0 118077 -3.5134993 -3.5134993 -1.7101647e-07 1.1709495e-06 -1.2041566e-06 -4.7984224e-07 -3.5134993 0 Loop time of 0.81582 on 1 procs for 356 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5134050967 -3.5134992786 -3.5134992786 Force two-norm initial, final = 0.0282628 9.51299e-09 Force max component initial, final = 0.0219678 1.88172e-09 Final line search alpha, max atom move = 0.5 9.4086e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68 | 0.68 | 0.68 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 6.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.06 Other | | 0.08572 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 118077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118077 -3.512148 -3.512148 93.293724 -53.097558 67.229587 265.74914 -3.512148 0 118100 -3.5122202 -3.5122202 19.596656 38.298006 7.5451459 12.946814 -3.5122202 0 118200 -3.5122231 -3.5122231 0.73814174 0.36485308 3.3488683 -1.4992962 -3.5122231 0 118300 -3.5122231 -3.5122231 0.093312555 0.070459103 0.09802241 0.11145615 -3.5122231 0 118400 -3.5122231 -3.5122231 0.0053295623 0.0060975211 0.0085908768 0.0013002889 -3.5122231 0 118433 -3.5122231 -3.5122231 -2.2929307e-06 -1.4319182e-05 8.5832886e-06 -1.1428991e-06 -3.5122231 0 Loop time of 0.769255 on 1 procs for 356 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51214803924 -3.51222310301 -3.51222310301 Force two-norm initial, final = 0.0250226 1.79436e-07 Force max component initial, final = 0.0195614 3.78026e-08 Final line search alpha, max atom move = 0.5 1.89013e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64276 | 0.64276 | 0.64276 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02809 | 0.02809 | 0.02809 | 0.0 | 3.65 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.06 Other | | 0.09782 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 118433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118433 -3.5111289 -3.5111289 77.867287 -39.106576 53.028527 219.67991 -3.5111289 0 118500 -3.5111797 -3.5111797 -0.10395361 -0.1961739 0.023086209 -0.13877314 -3.5111797 0 118600 -3.5111797 -3.5111797 -0.00074913058 -0.0022662161 -0.0012468165 0.0012656408 -3.5111797 0 118700 -3.5111797 -3.5111797 -1.2019297e-05 2.842237e-05 -5.2813269e-05 -1.1666992e-05 -3.5111797 0 118800 -3.5111797 -3.5111797 2.4970576e-07 1.1991717e-06 6.1443743e-07 -1.0644919e-06 -3.5111797 0 118900 -3.5111797 -3.5111797 -5.058853e-08 -6.2691686e-08 -5.5590889e-08 -3.3483016e-08 -3.5111797 0 118980 -3.5111797 -3.5111797 -1.7600101e-09 -3.1955932e-09 -3.4213833e-09 1.3369463e-09 -3.5111797 0 Loop time of 1.80432 on 1 procs for 547 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51112890393 -3.51117968899 -3.51117968899 Force two-norm initial, final = 0.020496 4.01023e-13 Force max component initial, final = 0.0161746 2.51959e-13 Final line search alpha, max atom move = 1 2.51959e-13 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087276 | 0.087276 | 0.087276 | 0.0 | 4.84 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.016781 | 0.016781 | 0.016781 | 0.0 | 0.93 Other | | 0.2033 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 118980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118980 -3.5103833 -3.5103833 56.173432 -29.780913 37.710089 160.59112 -3.5103833 0 119000 -3.5104096 -3.5104096 -3.6286496 -5.8355678 -14.130845 9.0804643 -3.5104096 0 119100 -3.5104109 -3.5104109 -0.069800528 -0.11696369 -0.090230831 -0.0022070621 -3.5104109 0 119200 -3.5104109 -3.5104109 -0.00027445086 -0.00032696366 0.00019591948 -0.00069230842 -3.5104109 0 119300 -3.5104109 -3.5104109 -2.864573e-08 8.8113237e-07 1.0200071e-06 -1.9870766e-06 -3.5104109 0 119335 -3.5104109 -3.5104109 -6.6300545e-09 -2.3707023e-08 -5.7392109e-08 6.1208969e-08 -3.5104109 0 Loop time of 1.04062 on 1 procs for 355 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51038329269 -3.51041090267 -3.51041090267 Force two-norm initial, final = 0.0149858 2.52403e-11 Force max component initial, final = 0.0118267 4.83574e-12 Final line search alpha, max atom move = 0.5 2.41787e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87287 | 0.87287 | 0.87287 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033389 | 0.033389 | 0.033389 | 0.0 | 3.21 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.05 Other | | 0.1337 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 119335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119335 -3.5099244 -3.5099244 33.987347 -18.714256 21.900028 98.776268 -3.5099244 0 119400 -3.5099349 -3.5099349 -3.7643392 -3.6828849 -5.8848176 -1.7253151 -3.5099349 0 119500 -3.509935 -3.509935 -0.23697482 -0.0047249364 0.045574313 -0.75177383 -3.509935 0 119600 -3.509935 -3.509935 0.0037450382 0.0087206159 -0.00017074702 0.0026852456 -3.509935 0 119644 -3.509935 -3.509935 -0.00040432595 -0.00091078806 -0.0014575047 0.0011553149 -3.509935 0 Loop time of 1.21799 on 1 procs for 309 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50992436319 -3.50993496971 -3.50993496971 Force two-norm initial, final = 0.0092019 1.62041e-07 Force max component initial, final = 0.00727559 1.07366e-07 Final line search alpha, max atom move = 1 1.07366e-07 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97334 | 0.97334 | 0.97334 | 0.0 | 79.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 2.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.04 Other | | 0.2144 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 119644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119644 -3.5097586 -3.5097586 12.660554 -6.5701207 8.0883522 36.463431 -3.5097586 0 119700 -3.5097601 -3.5097601 0.19192728 0.30274805 0.17083155 0.10220226 -3.5097601 0 119800 -3.5097601 -3.5097601 -0.00011237412 -0.00021334553 -0.00023326403 0.00010948721 -3.5097601 0 119900 -3.5097601 -3.5097601 -3.4367886e-07 1.1682166e-06 1.8723607e-06 -4.0716139e-06 -3.5097601 0 120000 -3.5097601 -3.5097601 1.506526e-09 1.7535939e-09 4.888194e-10 2.2771648e-09 -3.5097601 0 120039 -3.5097601 -3.5097601 1.6625222e-09 7.8510168e-10 3.9276208e-09 2.7484424e-10 -3.5097601 0 Loop time of 1.3865 on 1 procs for 395 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50975859245 -3.50976006631 -3.50976006631 Force two-norm initial, final = 0.00339531 3.27734e-13 Force max component initial, final = 0.00268608 2.89338e-13 Final line search alpha, max atom move = 1 2.89338e-13 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1547 | 1.1547 | 1.1547 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042048 | 0.042048 | 0.042048 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.04 Other | | 0.189 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 120039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120039 -3.5098856 -3.5098856 -9.8705163 3.1357067 -5.9533174 -26.793938 -3.5098856 0 120100 -3.5098863 -3.5098863 0.011070303 -0.077406483 0.029982425 0.080634966 -3.5098863 0 120200 -3.5098863 -3.5098863 4.9787707e-05 3.3008768e-05 7.7374561e-05 3.8979793e-05 -3.5098863 0 120300 -3.5098863 -3.5098863 1.2090092e-07 6.4544224e-07 1.7591106e-07 -4.5865054e-07 -3.5098863 0 120366 -3.5098863 -3.5098863 6.172971e-10 -5.9040999e-10 -2.1461711e-09 4.5884724e-09 -3.5098863 0 Loop time of 1.12341 on 1 procs for 327 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 = -3.50988555827 -3.50988628961 -3.50988628961 Force two-norm initial, final = 0.00242487 4.03482e-13 Force max component initial, final = 0.00197385 3.38023e-13 Final line search alpha, max atom move = 1 3.38023e-13 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93742 | 0.93742 | 0.93742 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054737 | 0.054737 | 0.054737 | 0.0 | 4.87 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.04 Other | | 0.1307 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 120366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120366 -3.5103062 -3.5103062 -27.135207 17.010182 -15.795386 -82.620419 -3.5103062 0 120400 -3.510314 -3.510314 -4.5516985 -9.0058978 -3.189986 -1.4592116 -3.510314 0 120500 -3.5103142 -3.5103142 0.09885854 0.082262278 -0.0064158998 0.22072924 -3.5103142 0 120567 -3.5103142 -3.5103142 -0.0031104647 -0.0001389929 -0.0029140417 -0.0062783596 -3.5103142 0 Loop time of 0.768765 on 1 procs for 201 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 = -3.5103061892 -3.51031415771 -3.51031415771 Force two-norm initial, final = 0.00771477 6.08086e-07 Force max component initial, final = 0.00608628 4.62505e-07 Final line search alpha, max atom move = 1 4.62505e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65981 | 0.65981 | 0.65981 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 4.65 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.04 Other | | 0.07288 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 120567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120567 -3.5110161 -3.5110161 -49.86819 27.009401 -34.037657 -142.57631 -3.5110161 0 120600 -3.5110388 -3.5110388 1.740458 17.71931 -1.7173654 -10.780571 -3.5110388 0 120700 -3.5110393 -3.5110393 -0.072392096 -0.1323563 -0.065581371 -0.019238615 -3.5110393 0 120800 -3.5110393 -3.5110393 0.00036692542 0.00060006406 0.00024365555 0.00025705667 -3.5110393 0 120900 -3.5110393 -3.5110393 -1.2069216e-05 -6.1020607e-06 -4.7817082e-06 -2.532388e-05 -3.5110393 0 121000 -3.5110393 -3.5110393 -2.7189665e-08 -5.8543706e-08 -2.9830294e-08 6.8050057e-09 -3.5110393 0 121066 -3.5110393 -3.5110393 -7.1165722e-10 -1.1872073e-09 -4.1787991e-11 -9.0597639e-10 -3.5110393 0 Loop time of 1.56379 on 1 procs for 499 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 = -3.51101609913 -3.51103925664 -3.51103925664 Force two-norm initial, final = 0.0132493 1.34238e-13 Force max component initial, final = 0.010502 8.74316e-14 Final line search alpha, max atom move = 1 8.74316e-14 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046637 | 0.046637 | 0.046637 | 0.0 | 2.98 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.1882 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 121066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121066 -3.5119983 -3.5119983 -66.84758 35.888211 -44.692081 -191.73887 -3.5119983 0 121100 -3.5120409 -3.5120409 0.29967014 -0.51088305 4.2097036 -2.7998101 -3.5120409 0 121200 -3.5120417 -3.5120417 0.056121072 -0.011814361 -0.27117503 0.4513526 -3.5120417 0 121300 -3.5120417 -3.5120417 0.00016660425 7.4146236e-05 -1.4498269e-06 0.00042711634 -3.5120417 0 121400 -3.5120417 -3.5120417 3.0093705e-06 8.4302576e-07 4.0031424e-06 4.1819433e-06 -3.5120417 0 121500 -3.5120417 -3.5120417 -1.1489948e-08 9.5365535e-09 8.632703e-09 -5.2639101e-08 -3.5120417 0 121600 -3.5120417 -3.5120417 -1.4993617e-09 -1.7442429e-09 -3.5048017e-09 7.5095932e-10 -3.5120417 0 121643 -3.5120417 -3.5120417 2.3710049e-10 6.4399316e-10 3.2150542e-10 -2.5419711e-10 -3.5120417 0 Loop time of 1.92335 on 1 procs for 577 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51199832072 -3.5120417405 -3.5120417405 Force two-norm initial, final = 0.0178825 9.92448e-14 Force max component initial, final = 0.0141211 4.74158e-14 Final line search alpha, max atom move = 1 4.74158e-14 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5948 | 1.5948 | 1.5948 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13413 | 0.13413 | 0.13413 | 0.0 | 6.97 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.1934 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 121643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121643 -3.5132199 -3.5132199 -81.613483 46.197034 -57.307189 -233.73029 -3.5132199 0 121700 -3.5132856 -3.5132856 1.0661273 -12.313573 5.1798774 10.332078 -3.5132856 0 121800 -3.5132859 -3.5132859 -0.21668424 -0.4374894 -0.036242332 -0.17632098 -3.5132859 0 121900 -3.5132859 -3.5132859 0.00028115198 -0.0025527965 0.0044734341 -0.0010771817 -3.5132859 0 121999 -3.5132859 -3.5132859 -9.7572903e-08 -3.8825384e-06 4.4206861e-06 -8.3086637e-07 -3.5132859 0 Loop time of 1.20662 on 1 procs for 356 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51321988092 -3.51328591582 -3.51328591582 Force two-norm initial, final = 0.021907 1.75137e-08 Force max component initial, final = 0.0172099 3.94254e-09 Final line search alpha, max atom move = 0.5 1.97127e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03157 | 0.03157 | 0.03157 | 0.0 | 2.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.04 Other | | 0.1417 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 121999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121999 -3.5146205 -3.5146205 -91.955426 55.526728 -69.527014 -261.86599 -3.5146205 0 122000 -3.5146281 -3.5146281 90.156531 91.866165 76.173948 102.42948 -3.5146281 0 122100 -3.5147056 -3.5147056 0.26254569 0.76787246 0.30865794 -0.28889333 -3.5147056 0 122200 -3.5147056 -3.5147056 -0.01986458 -0.15908943 0.0015814542 0.097914234 -3.5147056 0 122300 -3.5147056 -3.5147056 -0.00089695029 -0.00072726615 0.00046968333 -0.0024332681 -3.5147056 0 122400 -3.5147056 -3.5147056 6.4246011e-05 7.8946391e-05 0.00010539109 8.4005566e-06 -3.5147056 0 122419 -3.5147056 -3.5147056 -2.8623786e-05 -2.5613777e-05 -2.9825901e-05 -3.043168e-05 -3.5147056 0 Loop time of 0.941408 on 1 procs for 420 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 = -3.51462051464 -3.51470559683 -3.51470559683 Force two-norm initial, final = 0.0247214 4.93708e-09 Force max component initial, final = 0.0192766 2.24025e-09 Final line search alpha, max atom move = 1 2.24025e-09 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80038 | 0.80038 | 0.80038 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 3.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.1043 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 122419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122419 -3.5160845 -3.5160845 -93.561566 66.739115 -79.932473 -267.49134 -3.5160845 0 122500 -3.5161743 -3.5161743 -0.12702344 -3.1034469 -1.4814589 4.2038355 -3.5161743 0 122600 -3.5161743 -3.5161743 -0.023998574 -0.14390327 -0.0072332914 0.079140835 -3.5161743 0 122700 -3.5161743 -3.5161743 -6.3165424e-05 0.0015155756 -0.0032653266 0.0015602547 -3.5161743 0 122775 -3.5161743 -3.5161743 -2.6651656e-08 -5.6569687e-07 8.7113753e-08 3.9862815e-07 -3.5161743 0 Loop time of 0.957747 on 1 procs for 356 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5160845369 -3.51617434645 -3.51617434645 Force two-norm initial, final = 0.0255899 6.63863e-09 Force max component initial, final = 0.0196849 1.30247e-09 Final line search alpha, max atom move = 0.5 6.51236e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83483 | 0.83483 | 0.83483 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 3.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.0907 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 122775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122775 -3.5174155 -3.5174155 -82.747861 76.968402 -86.741914 -238.47007 -3.5174155 0 122800 -3.5174854 -3.5174854 -8.3605652 -35.040829 -25.925498 35.884632 -3.5174854 0 122900 -3.5174883 -3.5174883 -0.051459378 1.1142818 -0.18485031 -1.0838096 -3.5174883 0 123000 -3.5174883 -3.5174883 0.027156332 -0.02423938 0.020988979 0.084719398 -3.5174883 0 123100 -3.5174883 -3.5174883 -0.0017199277 -0.0008294577 -0.001066251 -0.0032640745 -3.5174883 0 123139 -3.5174883 -3.5174883 7.3825694e-07 -1.0128294e-06 2.5219739e-06 7.0562629e-07 -3.5174883 0 Loop time of 1.38815 on 1 procs for 364 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51741547979 -3.51748833625 -3.51748833625 Force two-norm initial, final = 0.0234373 2.91083e-08 Force max component initial, final = 0.0175442 7.17375e-09 Final line search alpha, max atom move = 0.5 3.58687e-09 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092507 | 0.092507 | 0.092507 | 0.0 | 6.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.03 Other | | 0.127 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 123139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123139 -3.5183303 -3.5183303 -54.22111 84.466466 -89.407779 -157.72202 -3.5183303 0 123200 -3.5183635 -3.5183635 6.1465638 12.076092 5.3363589 1.0272409 -3.5183635 0 123300 -3.5183637 -3.5183637 0.41173132 0.1266647 0.44629082 0.66223843 -3.5183637 0 123400 -3.5183637 -3.5183637 -0.00019635423 0.0020181725 -0.0017126535 -0.00089458169 -3.5183637 0 123500 -3.5183637 -3.5183637 0.00018819161 0.00018768436 0.00029207805 8.4812426e-05 -3.5183637 0 123502 -3.5183637 -3.5183637 -2.4383845e-05 -2.9276854e-05 -4.582663e-05 1.9519504e-06 -3.5183637 0 Loop time of 1.40175 on 1 procs for 363 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51833028007 -3.51836371661 -3.51836371661 Force two-norm initial, final = 0.0171686 1.13209e-08 Force max component initial, final = 0.0116006 3.37062e-09 Final line search alpha, max atom move = 0.5 1.68531e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1571 | 1.1571 | 1.1571 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040941 | 0.040941 | 0.040941 | 0.0 | 2.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.03 Other | | 0.2031 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 123502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123502 -3.5184937 -3.5184937 -7.4383716 89.318034 -83.864389 -27.76876 -3.5184937 0 123600 -3.5184958 -3.5184958 -0.26624967 -0.27229317 -0.23396471 -0.29249115 -3.5184958 0 123700 -3.5184958 -3.5184958 -6.0679419e-06 1.4793622e-05 -1.0000156e-05 -2.2997292e-05 -3.5184958 0 123800 -3.5184958 -3.5184958 1.2798331e-08 2.7947517e-08 6.270331e-09 4.1771457e-09 -3.5184958 0 123817 -3.5184958 -3.5184958 -1.9409242e-10 1.0275504e-10 4.361216e-12 -6.8939351e-10 -3.5184958 0 Loop time of 1.15798 on 1 procs for 315 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51849366726 -3.51849577927 -3.51849577927 Force two-norm initial, final = 0.0093652 1.18556e-13 Force max component initial, final = 0.00656842 5.06986e-14 Final line search alpha, max atom move = 1 5.06986e-14 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 2.35 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.03 Other | | 0.1218 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 123817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123817 -3.5176699 -3.5176699 56.04779 86.510444 -69.58813 151.22105 -3.5176699 0 123900 -3.5176969 -3.5176969 1.7631636 2.5444584 0.93237686 1.8126554 -3.5176969 0 124000 -3.517697 -3.517697 -0.060611977 -0.34510118 0.24370546 -0.080440213 -3.517697 0 124100 -3.517697 -3.517697 -0.01039861 -0.016101036 -0.0062122123 -0.0088825821 -3.517697 0 124172 -3.517697 -3.517697 -1.4694587e-06 6.7454591e-05 4.8124994e-05 -0.00011998796 -3.517697 0 Loop time of 0.976333 on 1 procs for 355 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51766994978 -3.51769695836 -3.51769695836 Force two-norm initial, final = 0.0161245 2.12234e-08 Force max component initial, final = 0.0111205 8.82337e-09 Final line search alpha, max atom move = 0.5 4.41169e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029651 | 0.029651 | 0.029651 | 0.0 | 3.04 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.04 Other | | 0.1524 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 124172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124172 -3.5158935 -3.5158935 120.91903 73.924047 -49.6383 338.47133 -3.5158935 0 124200 -3.5160134 -3.5160134 0.78290813 -8.6755396 4.3028549 6.7214091 -3.5160134 0 124300 -3.5160184 -3.5160184 -0.277062 -0.28251505 -0.19721396 -0.351457 -3.5160184 0 124400 -3.5160184 -3.5160184 7.9221815e-05 7.7758342e-05 0.0013192986 -0.0011593915 -3.5160184 0 124500 -3.5160184 -3.5160184 3.5672411e-06 1.0703221e-05 6.1882526e-07 -6.2032259e-07 -3.5160184 0 124520 -3.5160184 -3.5160184 7.9605904e-08 3.3504769e-08 5.4124221e-07 -3.3592926e-07 -3.5160184 0 Loop time of 1.25434 on 1 procs for 348 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51589354088 -3.51601838267 -3.51601838267 Force two-norm initial, final = 0.031759 1.50077e-10 Force max component initial, final = 0.0248943 3.98239e-11 Final line search alpha, max atom move = 1 3.98239e-11 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042633 | 0.042633 | 0.042633 | 0.0 | 3.40 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.04 Other | | 0.1101 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 124520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124520 -3.5134796 -3.5134796 172.03873 55.388114 -28.858752 489.58681 -3.5134796 0 124600 -3.5137253 -3.5137253 5.8097797 6.5817499 1.7703922 9.077197 -3.5137253 0 124700 -3.5137256 -3.5137256 0.22412341 0.15307445 -0.23524306 0.75453885 -3.5137256 0 124800 -3.5137256 -3.5137256 0.0014599343 -0.042895456 -7.9721545e-05 0.04735498 -3.5137256 0 124852 -3.5137256 -3.5137256 -0.009983368 0.0034469007 -0.019564713 -0.013832291 -3.5137256 0 Loop time of 0.819026 on 1 procs for 332 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 = -3.51347961411 -3.5137256247 -3.5137256247 Force two-norm initial, final = 0.0449943 2.01035e-06 Force max component initial, final = 0.0360201 1.44012e-06 Final line search alpha, max atom move = 1 1.44012e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70498 | 0.70498 | 0.70498 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 3.54 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.05 Other | | 0.08452 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 124852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124852 -3.5108217 -3.5108217 195.6265 28.79444 -14.882994 572.96806 -3.5108217 0 124900 -3.5111418 -3.5111418 -11.279858 -11.839927 -0.44201867 -21.557628 -3.5111418 0 125000 -3.5111452 -3.5111452 -1.1718566 -0.5184463 -0.21129116 -2.7858322 -3.5111452 0 125100 -3.5111452 -3.5111452 -0.14591082 -0.16155 -0.33601964 0.059837178 -3.5111452 0 125200 -3.5111452 -3.5111452 -0.002015406 -0.0063359674 0.001527378 -0.0012376287 -3.5111452 0 125300 -3.5111452 -3.5111452 -5.6223263e-05 -9.6720387e-05 -8.8743087e-05 1.6793683e-05 -3.5111452 0 125400 -3.5111452 -3.5111452 -8.2327337e-07 -1.1640477e-06 -1.0850362e-06 -2.2073612e-07 -3.5111452 0 125445 -3.5111452 -3.5111452 1.2371972e-09 -9.6142548e-10 2.5814385e-09 2.0915787e-09 -3.5111452 0 Loop time of 1.31527 on 1 procs for 593 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 = -3.51082171143 -3.51114521312 -3.51114521312 Force two-norm initial, final = 0.0522713 6.72816e-13 Force max component initial, final = 0.0421741 1.90107e-13 Final line search alpha, max atom move = 1 1.90107e-13 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052006 | 0.052006 | 0.052006 | 0.0 | 3.95 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.1586 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 125445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125445 -3.5082062 -3.5082062 199.80465 6.2296673 -4.3213636 597.50564 -3.5082062 0 125500 -3.5085468 -3.5085468 -4.3461091 -3.7411288 -1.4404103 -7.8567883 -3.5085468 0 125600 -3.5085475 -3.5085475 0.045045573 0.14083353 -0.21730133 0.21160452 -3.5085475 0 125700 -3.5085475 -3.5085475 0.0006419908 -0.0032902997 0.0019033226 0.0033129494 -3.5085475 0 125800 -3.5085475 -3.5085475 1.0655786e-07 3.2668786e-07 -4.1665188e-09 -2.8477578e-09 -3.5085475 0 125801 -3.5085475 -3.5085475 1.0655786e-07 3.2668786e-07 -4.1665188e-09 -2.8477578e-09 -3.5085475 0 Loop time of 1.0717 on 1 procs for 356 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50820617506 -3.50854749472 -3.50854749472 Force two-norm initial, final = 0.0541909 9.04792e-10 Force max component initial, final = 0.0440038 1.84112e-10 Final line search alpha, max atom move = 0.5 9.20561e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83365 | 0.83365 | 0.83365 | 0.0 | 77.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058084 | 0.058084 | 0.058084 | 0.0 | 5.42 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.04 Other | | 0.1794 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 125801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125801 -3.5057899 -3.5057899 190.91313 -8.5929687 3.2589187 578.07343 -3.5057899 0 125900 -3.5061041 -3.5061041 -2.3635977 -2.687185 -2.8319059 -1.5717022 -3.5061041 0 126000 -3.5061043 -3.5061043 -0.3113137 -0.4126319 -0.61720395 0.095894769 -3.5061043 0 126100 -3.5061043 -3.5061043 -0.20787073 -0.40241127 -0.28423864 0.063037727 -3.5061043 0 126200 -3.5061043 -3.5061043 0.0071397785 0.004686033 -0.0027802472 0.01951355 -3.5061043 0 126300 -3.5061043 -3.5061043 0.0007571013 0.00025881243 0.00087844672 0.0011340448 -3.5061043 0 126400 -3.5061043 -3.5061043 1.7777119e-05 1.8877367e-05 1.854415e-05 1.590984e-05 -3.5061043 0 126500 -3.5061043 -3.5061043 4.4163031e-08 8.1316079e-08 4.0902121e-08 1.0270894e-08 -3.5061043 0 126600 -3.5061043 -3.5061043 4.4698645e-10 4.572666e-09 1.9638938e-09 -5.1956004e-09 -3.5061043 0 126616 -3.5061043 -3.5061043 -6.1788622e-10 -2.1011434e-10 5.9805723e-10 -2.2416015e-09 -3.5061043 0 Loop time of 3.22311 on 1 procs for 815 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50578985992 -3.50610428378 -3.50610428378 Force two-norm initial, final = 0.0521671 4.08242e-13 Force max component initial, final = 0.0425968 1.65171e-13 Final line search alpha, max atom move = 1 1.65171e-13 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7415 | 2.7415 | 2.7415 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 3.71 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.3608 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 126616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126616 -3.5036435 -3.5036435 172.5533 -18.990771 6.2139175 530.43675 -3.5036435 0 126700 -3.5039071 -3.5039071 -1.8364557 -1.7785788 -0.8096613 -2.921127 -3.5039071 0 126800 -3.5039072 -3.5039072 -0.0037041125 -0.0018066158 -0.0019438629 -0.0073618588 -3.5039072 0 126900 -3.5039072 -3.5039072 -4.573744e-05 -2.8581679e-05 -1.7415414e-05 -9.1215227e-05 -3.5039072 0 126972 -3.5039072 -3.5039072 -5.5485863e-08 -5.0245839e-07 4.0283816e-07 -6.6837358e-08 -3.5039072 0 Loop time of 1.46183 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50364345564 -3.5039072075 -3.5039072075 Force two-norm initial, final = 0.0476732 4.49228e-10 Force max component initial, final = 0.0391087 7.9838e-11 Final line search alpha, max atom move = 0.5 3.9919e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062644 | 0.062644 | 0.062644 | 0.0 | 4.29 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.03 Other | | 0.1542 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 126972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126972 -3.5017922 -3.5017922 152.25612 -21.18533 7.5329507 470.42073 -3.5017922 0 127000 -3.5019902 -3.5019902 16.885762 43.873306 11.851522 -5.067542 -3.5019902 0 127100 -3.5019984 -3.5019984 -0.047831173 -0.85169904 0.22296429 0.48524123 -3.5019984 0 127200 -3.5019984 -3.5019984 -0.096095453 -0.031104626 -0.14765046 -0.10953128 -3.5019984 0 127300 -3.5019984 -3.5019984 -2.4155328e-05 0.00018062502 -0.00022210178 -3.0989229e-05 -3.5019984 0 127335 -3.5019984 -3.5019984 6.402235e-06 -1.8694722e-06 6.5396019e-06 1.4536575e-05 -3.5019984 0 Loop time of 0.967352 on 1 procs for 363 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 = -3.50179216645 -3.50199838951 -3.50199838951 Force two-norm initial, final = 0.0420749 2.38483e-09 Force max component initial, final = 0.0347023 1.07233e-09 Final line search alpha, max atom move = 1 1.07233e-09 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77521 | 0.77521 | 0.77521 | 0.0 | 80.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060271 | 0.060271 | 0.060271 | 0.0 | 6.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.04 Other | | 0.1313 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 127335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127335 -3.5002347 -3.5002347 126.96067 -27.297444 7.6942538 400.4852 -3.5002347 0 127400 -3.5003856 -3.5003856 -1.3597585 -2.3993858 -2.2992792 0.61938939 -3.5003856 0 127500 -3.5003857 -3.5003857 0.0387275 -0.020243696 0.012785316 0.12364088 -3.5003857 0 127600 -3.5003857 -3.5003857 0.012800812 0.0074768583 0.011402137 0.019523442 -3.5003857 0 127691 -3.5003857 -3.5003857 1.480217e-07 1.2210038e-06 -1.111478e-06 3.3453932e-07 -3.5003857 0 Loop time of 0.692811 on 1 procs for 356 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50023472185 -3.50038570521 -3.50038570521 Force two-norm initial, final = 0.0357616 3.24311e-09 Force max component initial, final = 0.0295576 8.28568e-10 Final line search alpha, max atom move = 0.5 4.14284e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58035 | 0.58035 | 0.58035 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028915 | 0.028915 | 0.028915 | 0.0 | 4.17 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.06 Other | | 0.08306 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 127691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127691 -3.4989592 -3.4989592 103.86392 -24.765166 6.2567823 330.10014 -3.4989592 0 127700 -3.4990437 -3.4990437 33.163168 13.183506 47.08237 39.223628 -3.4990437 0 127800 -3.499063 -3.499063 -0.38557425 -1.0483751 1.4559301 -1.5642778 -3.499063 0 127900 -3.499063 -3.499063 -0.033857363 -0.014966367 -0.20817869 0.12157297 -3.499063 0 128000 -3.499063 -3.499063 -0.0049528179 0.0097299583 -0.013713549 -0.010874863 -3.499063 0 128100 -3.499063 -3.499063 0.00014579085 0.00060129483 0.000826883 -0.00099080528 -3.499063 0 128200 -3.499063 -3.499063 3.2934869e-07 1.6964821e-06 -2.4658659e-06 1.7574299e-06 -3.499063 0 128284 -3.499063 -3.499063 -7.3347295e-10 2.5815793e-08 -1.7613142e-08 -1.0403069e-08 -3.499063 0 Loop time of 2.12121 on 1 procs for 593 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49895918903 -3.49906303853 -3.49906303853 Force two-norm initial, final = 0.0294143 3.01733e-12 Force max component initial, final = 0.0243732 1.90687e-12 Final line search alpha, max atom move = 1 1.90687e-12 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6653 | 1.6653 | 1.6653 | 0.0 | 78.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 6.58 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.03 Other | | 0.3153 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 128284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128284 -3.4979538 -3.4979538 79.641233 -23.885681 4.0082626 258.80112 -3.4979538 0 128300 -3.498014 -3.498014 3.5511348 -19.048039 45.422391 -15.720948 -3.498014 0 128400 -3.4980191 -3.4980191 0.25945408 0.10082147 0.34881735 0.32872342 -3.4980191 0 128462 -3.4980191 -3.4980191 0.013666648 0.0060240653 0.020236863 0.014739015 -3.4980191 0 Loop time of 0.665592 on 1 procs for 178 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 = -3.49795378343 -3.49801907949 -3.49801907949 Force two-norm initial, final = 0.0230814 1.98281e-06 Force max component initial, final = 0.0191155 1.49511e-06 Final line search alpha, max atom move = 1 1.49511e-06 Iterations, force evaluations = 178 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55996 | 0.55996 | 0.55996 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 2.13 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Other | | 0.09116 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 128462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128462 -3.4972074 -3.4972074 59.877133 -17.674264 3.8560415 193.44962 -3.4972074 0 128500 -3.4972435 -3.4972435 -0.25959065 2.4000359 2.6689778 -5.8477856 -3.4972435 0 128600 -3.4972441 -3.4972441 -0.16243644 -0.24669019 0.073595449 -0.3142146 -3.4972441 0 128700 -3.4972441 -3.4972441 -0.00052235856 -0.0023918449 -0.0014114917 0.0022362609 -3.4972441 0 128800 -3.4972441 -3.4972441 5.5038671e-07 0.00012533301 -6.9168451e-05 -5.4513397e-05 -3.4972441 0 128900 -3.4972441 -3.4972441 -8.0593361e-08 -1.404717e-07 -1.9324558e-07 9.1937195e-08 -3.4972441 0 128901 -3.4972441 -3.4972441 4.733699e-07 7.1152598e-07 3.7780932e-07 3.307744e-07 -3.4972441 0 Loop time of 1.55491 on 1 procs for 439 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49720742361 -3.49724414181 -3.49724414181 Force two-norm initial, final = 0.0171942 6.99064e-11 Force max component initial, final = 0.0142926 5.25819e-11 Final line search alpha, max atom move = 1 5.25819e-11 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 81.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063293 | 0.063293 | 0.063293 | 0.0 | 4.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.03 Other | | 0.2178 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 128901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128901 -3.4967095 -3.4967095 39.932042 -12.679129 3.5274356 128.94782 -3.4967095 0 129000 -3.4967261 -3.4967261 0.016467734 -0.058421024 0.010569211 0.097255014 -3.4967261 0 129100 -3.4967261 -3.4967261 6.4619185e-05 0.00034066203 0.0001565391 -0.00030334357 -3.4967261 0 129200 -3.4967261 -3.4967261 3.5401713e-07 -1.5325931e-06 1.0008841e-06 1.5937605e-06 -3.4967261 0 129249 -3.4967261 -3.4967261 2.292785e-09 -2.6004717e-09 5.2069521e-09 4.2718746e-09 -3.4967261 0 Loop time of 0.670638 on 1 procs for 348 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 = -3.49670953261 -3.49672606123 -3.49672606123 Force two-norm initial, final = 0.0114451 9.28227e-13 Force max component initial, final = 0.00952909 3.84838e-13 Final line search alpha, max atom move = 1 3.84838e-13 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56076 | 0.56076 | 0.56076 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 4.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.06 Other | | 0.08129 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 129249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129249 -3.4964532 -3.4964532 20.072288 -5.4967854 0.74326411 64.970385 -3.4964532 0 129300 -3.4964576 -3.4964576 0.42283712 -0.037021267 0.09707043 1.2084622 -3.4964576 0 129400 -3.4964576 -3.4964576 0.025668656 0.014110349 0.073623594 -0.010727976 -3.4964576 0 129500 -3.4964576 -3.4964576 3.9031983e-05 6.662903e-05 0.00010023328 -4.9766359e-05 -3.4964576 0 129600 -3.4964576 -3.4964576 2.5696763e-06 1.7763137e-06 -1.8500908e-06 7.7828059e-06 -3.4964576 0 129605 -3.4964576 -3.4964576 2.6998227e-09 1.7996268e-08 -5.046238e-09 -4.8505615e-09 -3.4964576 0 Loop time of 0.793211 on 1 procs for 356 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49645319687 -3.49645758317 -3.49645758317 Force two-norm initial, final = 0.0057846 1.18267e-10 Force max component initial, final = 0.00480194 2.85637e-11 Final line search alpha, max atom move = 0.5 1.42819e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62682 | 0.62682 | 0.62682 | 0.0 | 79.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041766 | 0.041766 | 0.041766 | 0.0 | 5.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.05 Other | | 0.1241 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 129605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129605 -3.4964375 -3.4964375 3.1347233 1.7486291 0.73458532 6.9209554 -3.4964375 0 129700 -3.4964376 -3.4964376 -0.00056987971 -0.0072850772 0.0030253493 0.0025500888 -3.4964376 0 129744 -3.4964376 -3.4964376 5.1914968e-06 2.2391915e-06 3.4915284e-05 -2.1579986e-05 -3.4964376 0 Loop time of 0.275997 on 1 procs for 139 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49643751423 -3.49643755173 -3.49643755173 Force two-norm initial, final = 0.000596697 8.90809e-09 Force max component initial, final = 0.000511565 2.5808e-09 Final line search alpha, max atom move = 0.5 1.2904e-09 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23342 | 0.23342 | 0.23342 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 3.98 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.05 Other | | 0.03142 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 129744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129744 -3.4966604 -3.4966604 -16.706931 4.5057818 -0.66731161 -53.959264 -3.4966604 0 129800 -3.4966634 -3.4966634 0.11703702 0.070912542 0.11889397 0.16130455 -3.4966634 0 129900 -3.4966634 -3.4966634 0.00089053685 0.00040963877 -0.00079825936 0.0030602311 -3.4966634 0 130000 -3.4966634 -3.4966634 1.6984094e-05 3.4051681e-05 5.3841425e-06 1.1516457e-05 -3.4966634 0 130100 -3.4966634 -3.4966634 -1.1115258e-09 -2.6054831e-09 -6.3344236e-10 -9.5651953e-11 -3.4966634 0 130101 -3.4966634 -3.4966634 -1.1115258e-09 -2.6054831e-09 -6.3344236e-10 -9.5651953e-11 -3.4966634 0 Loop time of 0.941111 on 1 procs for 357 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49666038728 -3.49666343194 -3.49666343194 Force two-norm initial, final = 0.00477499 9.8041e-13 Force max component initial, final = 0.00398846 2.31835e-13 Final line search alpha, max atom move = 0.5 1.15918e-13 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80769 | 0.80769 | 0.80769 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029448 | 0.029448 | 0.029448 | 0.0 | 3.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.04 Other | | 0.1034 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 130101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130101 -3.4971239 -3.4971239 -34.64383 10.887294 -3.0981957 -111.72059 -3.4971239 0 130200 -3.4971373 -3.4971373 -0.31992071 -0.30755129 -0.15291126 -0.49929959 -3.4971373 0 130300 -3.4971373 -3.4971373 -3.9058782e-05 -6.4284525e-05 2.2017536e-05 -7.4909357e-05 -3.4971373 0 130400 -3.4971373 -3.4971373 -1.1114784e-07 2.108687e-07 8.6195546e-08 -6.3050778e-07 -3.4971373 0 130496 -3.4971373 -3.4971373 2.2735087e-08 3.823452e-08 -3.4957184e-08 6.4927924e-08 -3.4971373 0 Loop time of 0.752749 on 1 procs for 395 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 = -3.49712392955 -3.49713725671 -3.49713725671 Force two-norm initial, final = 0.00990454 6.50613e-12 Force max component initial, final = 0.00825742 4.7989e-12 Final line search alpha, max atom move = 1 4.7989e-12 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.629 | 0.629 | 0.629 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 4.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.09119 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 130496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130496 -3.4978358 -3.4978358 -52.041627 14.533541 -2.7358445 -167.92258 -3.4978358 0 130500 -3.4978567 -3.4978567 20.264321 7.7764304 23.394928 29.621604 -3.4978567 0 130600 -3.4978666 -3.4978666 -0.16844338 -0.20621309 -0.21464808 -0.08446896 -3.4978666 0 130700 -3.4978666 -3.4978666 -0.0003664939 0.0012034168 -0.0028022034 0.00049930486 -3.4978666 0 130767 -3.4978666 -3.4978666 4.2026213e-07 6.9185893e-07 -8.0709684e-07 1.3760243e-06 -3.4978666 0 Loop time of 0.642099 on 1 procs for 271 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 = -3.49783580721 -3.49786661903 -3.49786661903 Force two-norm initial, final = 0.0148982 3.13264e-10 Force max component initial, final = 0.0124097 1.0169e-10 Final line search alpha, max atom move = 1 1.0169e-10 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50544 | 0.50544 | 0.50544 | 0.0 | 78.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052252 | 0.052252 | 0.052252 | 0.0 | 8.14 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.05 Other | | 0.08403 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 130767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130767 -3.4988049 -3.4988049 -70.115567 18.075045 -4.4274925 -223.99425 -3.4988049 0 130800 -3.4988595 -3.4988595 -3.1933849 9.3442019 -6.9343122 -11.990045 -3.4988595 0 130900 -3.4988607 -3.4988607 -0.096480914 -0.11013894 -0.27534169 0.096037882 -3.4988607 0 130940 -3.4988607 -3.4988607 -0.0069168077 -0.0073008632 -0.0081957755 -0.0052537845 -3.4988607 0 Loop time of 0.491049 on 1 procs for 173 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49880486746 -3.49886069172 -3.49886069172 Force two-norm initial, final = 0.0198795 9.09043e-07 Force max component initial, final = 0.0165501 6.05405e-07 Final line search alpha, max atom move = 1 6.05405e-07 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43122 | 0.43122 | 0.43122 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.25 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.04 Other | | 0.04358 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 130940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130940 -3.5000433 -3.5000433 -86.629559 21.208243 -4.3540976 -276.74282 -3.5000433 0 131000 -3.5001309 -3.5001309 5.7440788 -5.3038576 17.097976 5.4381178 -3.5001309 0 131100 -3.5001314 -3.5001314 0.2481804 1.3839266 0.56514708 -1.2045325 -3.5001314 0 131200 -3.5001314 -3.5001314 0.0018658509 0.0012842879 -0.0010151623 0.0053284271 -3.5001314 0 131296 -3.5001314 -3.5001314 4.073156e-06 1.087154e-05 9.2209607e-06 -7.8730333e-06 -3.5001314 0 Loop time of 0.664666 on 1 procs for 356 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50004330293 -3.50013140387 -3.50013140387 Force two-norm initial, final = 0.0246385 3.85039e-08 Force max component initial, final = 0.0204419 1.00787e-08 Final line search alpha, max atom move = 0.5 5.03937e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028426 | 0.028426 | 0.028426 | 0.0 | 4.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.06 Other | | 0.08035 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 131296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131296 -3.5015637 -3.5015637 -103.41195 22.188357 -3.4217604 -329.00245 -3.5015637 0 131300 -3.5016458 -3.5016458 48.702344 5.3115616 36.657653 104.13782 -3.5016458 0 131400 -3.5016905 -3.5016905 -0.13833541 0.044922997 -0.10339188 -0.35653735 -3.5016905 0 131500 -3.5016905 -3.5016905 0.02197344 0.035355844 0.009352723 0.021211754 -3.5016905 0 131600 -3.5016905 -3.5016905 0.00011552443 0.00011987832 6.9625998e-05 0.00015706897 -3.5016905 0 131700 -3.5016905 -3.5016905 -2.8546516e-06 -5.5897641e-06 -6.6170963e-06 3.6429057e-06 -3.5016905 0 131800 -3.5016905 -3.5016905 -9.9436503e-08 -3.3155394e-08 -1.2048011e-07 -1.4467401e-07 -3.5016905 0 131824 -3.5016905 -3.5016905 -1.8606717e-08 -2.4490673e-08 -2.5328846e-08 -6.0006323e-09 -3.5016905 0 Loop time of 1.10785 on 1 procs for 528 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50156371937 -3.50169054728 -3.50169054728 Force two-norm initial, final = 0.0293451 2.8745e-12 Force max component initial, final = 0.0242937 1.86961e-12 Final line search alpha, max atom move = 1 1.86961e-12 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94387 | 0.94387 | 0.94387 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042176 | 0.042176 | 0.042176 | 0.0 | 3.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.121 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 131824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131824 -3.5033714 -3.5033714 -122.34087 19.844998 -6.1349266 -380.73268 -3.5033714 0 131900 -3.5035438 -3.5035438 -1.3897299 -1.9313647 -1.3049424 -0.93288258 -3.5035438 0 132000 -3.503544 -3.503544 -0.073617105 -0.06089935 -0.21568249 0.055730529 -3.503544 0 132100 -3.503544 -3.503544 -0.0018988569 -0.0004027458 -0.0036303143 -0.0016635105 -3.503544 0 132179 -3.503544 -3.503544 -3.0581913e-07 -8.2785145e-06 1.993811e-05 -1.2577053e-05 -3.503544 0 Loop time of 1.11202 on 1 procs for 355 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50337137617 -3.50354395397 -3.50354395397 Force two-norm initial, final = 0.0339738 1.37142e-08 Force max component initial, final = 0.0281021 3.29177e-09 Final line search alpha, max atom move = 0.5 1.64589e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94845 | 0.94845 | 0.94845 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046153 | 0.046153 | 0.046153 | 0.0 | 4.15 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.1169 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 132179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132179 -3.5054656 -3.5054656 -139.75101 15.058251 -5.4654678 -428.8458 -3.5054656 0 132200 -3.50567 -3.50567 39.022305 92.171112 -11.765434 36.661236 -3.50567 0 132300 -3.5056869 -3.5056869 1.1219799 1.4891709 -0.19166412 2.0684328 -3.5056869 0 132400 -3.5056869 -3.5056869 -0.02691317 -0.020188898 -0.034333181 -0.026217432 -3.5056869 0 132500 -3.5056869 -3.5056869 0.00042511951 0.00088108431 0.00021612874 0.00017814548 -3.5056869 0 132600 -3.5056869 -3.5056869 6.4222638e-05 -1.1392878e-05 0.0001318111 7.2249689e-05 -3.5056869 0 132700 -3.5056869 -3.5056869 6.7325823e-08 1.1332889e-07 5.0000763e-08 3.8647817e-08 -3.5056869 0 132758 -3.5056869 -3.5056869 6.2771778e-10 6.9621902e-10 6.7775009e-10 5.0918423e-10 -3.5056869 0 Loop time of 1.69002 on 1 procs for 579 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 = -3.50546562558 -3.50568692712 -3.50568692712 Force two-norm initial, final = 0.0382699 1.6924e-13 Force max component initial, final = 0.0316384 5.13326e-14 Final line search alpha, max atom move = 1 5.13326e-14 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4296 | 1.4296 | 1.4296 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063094 | 0.063094 | 0.063094 | 0.0 | 3.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.1965 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 132758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132758 -3.5078231 -3.5078231 -151.61608 9.4404908 -4.5070913 -459.78164 -3.5078231 0 132800 -3.508083 -3.508083 -5.6641752 -35.052335 8.3073751 9.7524344 -3.508083 0 132900 -3.5080876 -3.5080876 0.68112931 1.6203138 1.7387826 -1.3157085 -3.5080876 0 133000 -3.5080876 -3.5080876 0.0084597242 0.025764597 -0.080301748 0.079916323 -3.5080876 0 133100 -3.5080876 -3.5080876 -0.002349782 -0.0054171232 0.0010282875 -0.0026605104 -3.5080876 0 133200 -3.5080876 -3.5080876 -0.00058332808 -0.00076036828 -0.0011832568 0.00019364083 -3.5080876 0 133300 -3.5080876 -3.5080876 3.9986546e-05 2.5529143e-05 4.3767438e-05 5.0663057e-05 -3.5080876 0 133400 -3.5080876 -3.5080876 -8.4350186e-07 6.3917539e-07 6.0141888e-07 -3.7710998e-06 -3.5080876 0 133407 -3.5080876 -3.5080876 -6.3386663e-07 -2.8943612e-07 -1.1259264e-07 -1.4995711e-06 -3.5080876 0 Loop time of 2.49056 on 1 procs for 649 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50782314144 -3.50808763117 -3.50808763117 Force two-norm initial, final = 0.0412869 1.26512e-10 Force max component initial, final = 0.0339028 1.10578e-10 Final line search alpha, max atom move = 1 1.10578e-10 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0259 | 2.0259 | 2.0259 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086073 | 0.086073 | 0.086073 | 0.0 | 3.46 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.03 Other | | 0.3776 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 133407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133407 -3.5103721 -3.5103721 -158.86458 -1.5663509 2.1978511 -477.22525 -3.5103721 0 133500 -3.5106621 -3.5106621 0.064971739 -0.26039486 0.36972452 0.08558556 -3.5106621 0 133600 -3.5106622 -3.5106622 -0.11046043 -0.087938351 -0.054048388 -0.18939454 -3.5106622 0 133700 -3.5106622 -3.5106622 0.0058364194 0.0022891156 0.0081887425 0.0070314002 -3.5106622 0 133780 -3.5106622 -3.5106622 5.8135583e-05 2.280099e-05 6.3332194e-05 8.8273565e-05 -3.5106622 0 Loop time of 1.25602 on 1 procs for 373 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51037214948 -3.51066222609 -3.51066222609 Force two-norm initial, final = 0.0430465 1.85895e-08 Force max component initial, final = 0.0351692 6.50575e-09 Final line search alpha, max atom move = 0.5 3.25288e-09 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 2.81 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.04 Other | | 0.1671 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 133780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133780 -3.5129685 -3.5129685 -159.59322 -19.043625 8.6736814 -468.40973 -3.5129685 0 133800 -3.5132304 -3.5132304 -3.5347518 11.268676 -24.000654 2.1277218 -3.5132304 0 133900 -3.5132529 -3.5132529 -1.1724052 -1.6909161 -1.2365591 -0.58974056 -3.5132529 0 134000 -3.5132529 -3.5132529 -0.0065203746 -0.068042221 0.023673549 0.024807549 -3.5132529 0 134100 -3.5132529 -3.5132529 0.0002109177 -0.0014408516 -9.660195e-05 0.0021702067 -3.5132529 0 134200 -3.5132529 -3.5132529 6.1402322e-05 5.2689119e-05 -6.2493986e-07 0.00013214279 -3.5132529 0 134246 -3.5132529 -3.5132529 1.00623e-06 -1.0573599e-06 3.4144169e-06 6.6163317e-07 -3.5132529 0 Loop time of 1.68075 on 1 procs for 466 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51296847174 -3.51325289967 -3.51325289967 Force two-norm initial, final = 0.0424734 3.26694e-10 Force max component initial, final = 0.0344999 2.51354e-10 Final line search alpha, max atom move = 1 2.51354e-10 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3556 | 1.3556 | 1.3556 | 0.0 | 80.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11622 | 0.11622 | 0.11622 | 0.0 | 6.91 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.04 Other | | 0.2081 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 134246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134246 -3.5153799 -3.5153799 -148.32129 -41.141335 19.886487 -423.70903 -3.5153799 0 134300 -3.5156056 -3.5156056 15.141698 2.4664712 16.486759 26.471863 -3.5156056 0 134400 -3.5156103 -3.5156103 2.7928699 3.9643986 0.5750517 3.8391593 -3.5156103 0 134500 -3.5156106 -3.5156106 0.53482966 0.41440128 0.53688631 0.65320139 -3.5156106 0 134600 -3.5156106 -3.5156106 -0.013351341 0.10753698 0.088855083 -0.23644608 -3.5156106 0 134700 -3.5156106 -3.5156106 -0.003798057 -0.0035888188 -0.0036699805 -0.0041353717 -3.5156106 0 134800 -3.5156106 -3.5156106 1.1319103e-06 5.1673629e-07 1.9687102e-07 2.6821235e-06 -3.5156106 0 134900 -3.5156106 -3.5156106 -1.5497821e-09 4.0881151e-09 2.7443364e-09 -1.1481798e-08 -3.5156106 0 134910 -3.5156106 -3.5156106 1.5136584e-09 2.8171651e-09 2.6356914e-09 -9.1188138e-10 -3.5156106 0 Loop time of 1.79616 on 1 procs for 664 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51537992035 -3.5156105746 -3.5156105746 Force two-norm initial, final = 0.0386094 3.14913e-13 Force max component initial, final = 0.0311905 2.07264e-13 Final line search alpha, max atom move = 1 2.07264e-13 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076391 | 0.076391 | 0.076391 | 0.0 | 4.25 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.2627 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 134910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134910 -3.5172784 -3.5172784 -113.4199 -59.814646 39.279791 -319.72485 -3.5172784 0 135000 -3.5174105 -3.5174105 0.97745186 1.6002492 1.5265317 -0.19442525 -3.5174105 0 135100 -3.5174106 -3.5174106 -0.022529581 -0.066486766 -0.066917004 0.065815028 -3.5174106 0 135200 -3.5174106 -3.5174106 -0.0048345384 0.023679273 0.039207073 -0.077389962 -3.5174106 0 135300 -3.5174106 -3.5174106 0.0038877767 0.0077037379 -0.0014332554 0.0053928476 -3.5174106 0 135400 -3.5174106 -3.5174106 9.8030214e-05 0.00016642541 5.0287964e-05 7.7377269e-05 -3.5174106 0 135448 -3.5174106 -3.5174106 7.1794641e-06 -7.970055e-06 2.1326308e-05 8.1821391e-06 -3.5174106 0 Loop time of 2.30964 on 1 procs for 538 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51727839537 -3.51741055299 -3.51741055299 Force two-norm initial, final = 0.0297218 1.80876e-09 Force max component initial, final = 0.0235247 1.56849e-09 Final line search alpha, max atom move = 1 1.56849e-09 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9508 | 1.9508 | 1.9508 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097799 | 0.097799 | 0.097799 | 0.0 | 4.23 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.03 Other | | 0.2602 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 135448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135448 -3.5183289 -3.5183289 -63.935627 -81.115115 62.28551 -172.97727 -3.5183289 0 135500 -3.5183666 -3.5183666 4.5532757 2.7177085 4.9030457 6.0390728 -3.5183666 0 135600 -3.5183667 -3.5183667 -0.11777213 -0.13494851 -0.14553657 -0.072831294 -3.5183667 0 135700 -3.5183667 -3.5183667 0.002381 0.0044080997 0.0017485631 0.00098633719 -3.5183667 0 135800 -3.5183667 -3.5183667 6.258771e-06 5.1501399e-05 2.6317308e-05 -5.9042394e-05 -3.5183667 0 135804 -3.5183667 -3.5183667 3.9022955e-07 1.2388245e-06 -6.113659e-07 5.4323009e-07 -3.5183667 0 Loop time of 0.811366 on 1 procs for 356 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51832892855 -3.51836674105 -3.51836674105 Force two-norm initial, final = 0.0175364 1.8276e-09 Force max component initial, final = 0.0127229 3.20395e-10 Final line search alpha, max atom move = 0.5 1.60198e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67861 | 0.67861 | 0.67861 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 3.41 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.1046 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 135804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135804 -3.5183866 -3.5183866 -2.6844721 -91.575285 84.072367 -0.55049865 -3.5183866 0 135900 -3.5183877 -3.5183877 6.7990117e-05 6.7124709e-05 4.1879272e-05 9.4966371e-05 -3.5183877 0 136000 -3.5183877 -3.5183877 2.0451468e-08 7.4080809e-09 2.5978986e-08 2.7967337e-08 -3.5183877 0 136100 -3.5183877 -3.5183877 9.0605632e-11 8.9064227e-10 -8.0580823e-10 1.8698285e-10 -3.5183877 0 136130 -3.5183877 -3.5183877 -7.3387115e-10 -9.1181703e-10 -6.1655201e-10 -6.732444e-10 -3.5183877 0 Loop time of 1.03579 on 1 procs for 326 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 = -3.51838655749 -3.51838770271 -3.51838770271 Force two-norm initial, final = 0.00914217 1.18399e-13 Force max component initial, final = 0.00673435 6.70657e-14 Final line search alpha, max atom move = 1 6.70657e-14 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86539 | 0.86539 | 0.86539 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053416 | 0.053416 | 0.053416 | 0.0 | 5.16 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.1165 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 136130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136130 -3.5175969 -3.5175969 50.452579 -91.418666 95.173046 147.60336 -3.5175969 0 136200 -3.5176242 -3.5176242 0.64979141 -1.3765013 0.56239332 2.7634822 -3.5176242 0 136300 -3.5176242 -3.5176242 -0.0012939624 0.0053983664 -0.00015596692 -0.0091242866 -3.5176242 0 136400 -3.5176242 -3.5176242 2.3993795e-05 1.8447377e-05 -1.2114223e-05 6.5648229e-05 -3.5176242 0 136485 -3.5176242 -3.5176242 -4.881167e-10 -5.1142038e-08 8.3405005e-08 -3.3727317e-08 -3.5176242 0 Loop time of 1.0807 on 1 procs for 355 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51759688359 -3.51762420923 -3.51762420923 Force two-norm initial, final = 0.0167805 3.22397e-11 Force max component initial, final = 0.0108545 8.22296e-12 Final line search alpha, max atom move = 0.5 4.11148e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93705 | 0.93705 | 0.93705 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045075 | 0.045075 | 0.045075 | 0.0 | 4.17 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.04 Other | | 0.09807 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 136485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136485 -3.5163164 -3.5163164 89.914213 18.481025 1.8320867 249.42953 -3.5163164 0 136500 -3.5163785 -3.5163785 -1.248859 2.1546408 -9.4931239 3.591906 -3.5163785 0 136600 -3.5163841 -3.5163841 -0.70126348 -1.0197196 -0.2825317 -0.80153911 -3.5163841 0 136700 -3.5163841 -3.5163841 -0.0081935648 -0.014064068 0.02623784 -0.036754467 -3.5163841 0 136800 -3.5163841 -3.5163841 0.0068987871 0.012327035 0.0066337689 0.0017355577 -3.5163841 0 136841 -3.5163841 -3.5163841 1.9701119e-06 1.3547532e-06 3.3170644e-05 -2.8615062e-05 -3.5163841 0 Loop time of 0.850955 on 1 procs for 356 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51631640599 -3.51638414708 -3.51638414708 Force two-norm initial, final = 0.0228362 3.79327e-08 Force max component initial, final = 0.0183451 1.03225e-08 Final line search alpha, max atom move = 0.5 5.16126e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71301 | 0.71301 | 0.71301 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043928 | 0.043928 | 0.043928 | 0.0 | 5.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.09345 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 136841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136841 -3.51487 -3.51487 101.65623 -75.64911 86.900407 293.71738 -3.51487 0 136900 -3.5149636 -3.5149636 -0.061075377 -0.12898184 -0.41944577 0.36520148 -3.5149636 0 137000 -3.5149639 -3.5149639 0.26722066 0.44016218 0.36727706 -0.0057772453 -3.5149639 0 137100 -3.5149639 -3.5149639 0.063549556 0.055588411 0.082683787 0.052376471 -3.5149639 0 137200 -3.5149639 -3.5149639 0.0013463387 -0.00032895088 0.0025018162 0.0018661508 -3.5149639 0 137300 -3.5149639 -3.5149639 0.00023266707 0.00019187505 -4.75053e-05 0.00055363145 -3.5149639 0 137337 -3.5149639 -3.5149639 -2.5711404e-05 -3.0291819e-05 -4.2848848e-05 -3.9935438e-06 -3.5149639 0 Loop time of 1.83287 on 1 procs for 496 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51486995556 -3.51496386015 -3.51496386015 Force two-norm initial, final = 0.0281621 4.19215e-09 Force max component initial, final = 0.0216076 3.15275e-09 Final line search alpha, max atom move = 1 3.15275e-09 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.515 | 1.515 | 1.515 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090383 | 0.090383 | 0.090383 | 0.0 | 4.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.04 Other | | 0.2267 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 137337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137337 -3.5133137 -3.5133137 110.90382 -67.912585 80.887831 319.7362 -3.5133137 0 137400 -3.5134236 -3.5134236 -1.2518372 0.12681189 -1.4482307 -2.4340928 -3.5134236 0 137500 -3.5134236 -3.5134236 0.0047907398 0.011254035 0.0024712196 0.00064696514 -3.5134236 0 137600 -3.5134236 -3.5134236 9.0602055e-05 0.00012955588 -1.1456807e-05 0.00015370709 -3.5134236 0 137695 -3.5134236 -3.5134236 8.4370048e-09 4.3161125e-09 1.8239912e-08 2.7549897e-09 -3.5134236 0 Loop time of 1.14052 on 1 procs for 358 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51331367467 -3.5134236152 -3.5134236152 Force two-norm initial, final = 0.030289 4.77089e-11 Force max component initial, final = 0.0235283 9.6323e-12 Final line search alpha, max atom move = 0.5 4.81615e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 2.91 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.04 Other | | 0.104 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 137695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137695 -3.5118539 -3.5118539 107.1272 -59.246852 70.235779 310.39267 -3.5118539 0 137700 -3.5119266 -3.5119266 -22.600754 -33.091436 23.5557 -58.266525 -3.5119266 0 137800 -3.5119549 -3.5119549 0.26313586 -0.12604006 0.42347756 0.4919701 -3.5119549 0 137900 -3.5119549 -3.5119549 0.0027016896 0.0012739403 0.0055736275 0.001257501 -3.5119549 0 138000 -3.5119549 -3.5119549 9.9424495e-05 0.00012603003 0.00017866414 -6.4206846e-06 -3.5119549 0 138051 -3.5119549 -3.5119549 2.0747751e-07 -6.4340043e-07 2.0085055e-06 -7.4267249e-07 -3.5119549 0 Loop time of 1.18967 on 1 procs for 356 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51185391112 -3.5119549476 -3.5119549476 Force two-norm initial, final = 0.0290718 2.10152e-09 Force max component initial, final = 0.0228479 3.83788e-10 Final line search alpha, max atom move = 0.5 1.91894e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050022 | 0.050022 | 0.050022 | 0.0 | 4.20 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.05 Other | | 0.1387 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 138051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138051 -3.5105933 -3.5105933 93.173434 -48.748899 56.891061 271.37814 -3.5105933 0 138100 -3.5106706 -3.5106706 1.2879744 1.2475036 -0.47516971 3.0915893 -3.5106706 0 138200 -3.5106708 -3.5106708 -0.12191354 -0.055779654 -0.20981513 -0.10014584 -3.5106708 0 138279 -3.5106708 -3.5106708 2.8027352e-05 -0.0013882643 0.0022512963 -0.00077894995 -3.5106708 0 Loop time of 0.971481 on 1 procs for 228 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 = -3.5105932559 -3.51067081887 -3.51067081887 Force two-norm initial, final = 0.0253068 2.12071e-07 Force max component initial, final = 0.0199822 1.65806e-07 Final line search alpha, max atom move = 1 1.65806e-07 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78243 | 0.78243 | 0.78243 | 0.0 | 80.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065086 | 0.065086 | 0.065086 | 0.0 | 6.70 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.03 Other | | 0.1236 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 138279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138279 -3.5095826 -3.5095826 76.595261 -36.475337 44.885564 221.37556 -3.5095826 0 138300 -3.5096311 -3.5096311 9.5136719 4.8897688 11.408809 12.242438 -3.5096311 0 138400 -3.5096339 -3.5096339 -0.15153948 -0.17010788 -0.15102385 -0.1334867 -3.5096339 0 138500 -3.5096339 -3.5096339 -0.0017907028 -0.0021568426 -0.0030671413 -0.00014812444 -3.5096339 0 138600 -3.5096339 -3.5096339 -0.00012523292 -9.786207e-05 -0.00025307534 -2.4761351e-05 -3.5096339 0 138635 -3.5096339 -3.5096339 -3.7242117e-09 -4.9024501e-08 7.1420924e-09 3.0709773e-08 -3.5096339 0 Loop time of 1.17773 on 1 procs for 356 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50958259255 -3.50963389699 -3.50963389699 Force two-norm initial, final = 0.0205004 2.14212e-09 Force max component initial, final = 0.0163048 5.02724e-10 Final line search alpha, max atom move = 0.5 2.51362e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0084 | 1.0084 | 1.0084 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062705 | 0.062705 | 0.062705 | 0.0 | 5.32 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.04 Other | | 0.106 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 138635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138635 -3.5088474 -3.5088474 56.441281 -26.683498 33.100714 162.90663 -3.5088474 0 138700 -3.5088751 -3.5088751 -1.2625236 -0.68492671 -4.7515244 1.6488802 -3.5088751 0 138800 -3.5088752 -3.5088752 -0.10202976 0.25041413 -0.18706628 -0.36943714 -3.5088752 0 138900 -3.5088752 -3.5088752 0.060329189 0.072770204 0.026775952 0.081441412 -3.5088752 0 138990 -3.5088752 -3.5088752 4.4190488e-06 -5.6542698e-05 0.0010643859 -0.00099458606 -3.5088752 0 Loop time of 1.13082 on 1 procs for 355 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50884738612 -3.50887516071 -3.50887516071 Force two-norm initial, final = 0.0150308 3.19678e-07 Force max component initial, final = 0.0120012 7.84246e-08 Final line search alpha, max atom move = 0.5 3.92123e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9591 | 0.9591 | 0.9591 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060516 | 0.060516 | 0.060516 | 0.0 | 5.35 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.04 Other | | 0.1107 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 138990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138990 -3.5083982 -3.5083982 33.82462 -16.193617 18.725623 98.941853 -3.5083982 0 139000 -3.5084072 -3.5084072 -29.5308 -46.706952 -27.425048 -14.460401 -3.5084072 0 139100 -3.5084087 -3.5084087 0.035125703 -0.0085651204 -0.015682201 0.12962443 -3.5084087 0 139200 -3.5084087 -3.5084087 -7.2268516e-05 -0.00057655957 -0.00030987055 0.00066962457 -3.5084087 0 139300 -3.5084087 -3.5084087 -5.2783081e-06 -1.0080554e-05 -8.4273076e-06 2.6729369e-06 -3.5084087 0 139345 -3.5084087 -3.5084087 -2.7624897e-09 2.440318e-07 -3.0569828e-07 5.3379014e-08 -3.5084087 0 Loop time of 1.01862 on 1 procs for 355 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50839823339 -3.50840873511 -3.50840873511 Force two-norm initial, final = 0.00912675 5.04433e-11 Force max component initial, final = 0.00729024 2.25267e-11 Final line search alpha, max atom move = 0.5 1.12633e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87198 | 0.87198 | 0.87198 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04992 | 0.04992 | 0.04992 | 0.0 | 4.90 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.05 Other | | 0.09603 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 139345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139345 -3.508238 -3.508238 11.912552 -7.0305746 6.7946629 35.973566 -3.508238 0 139400 -3.5082394 -3.5082394 -0.085185945 0.068757625 0.39367061 -0.71798607 -3.5082394 0 139500 -3.5082394 -3.5082394 -1.9907583e-05 -0.0003927409 0.00094163504 -0.00060861688 -3.5082394 0 139600 -3.5082394 -3.5082394 -2.1449521e-07 1.1910238e-07 8.0335576e-08 -8.4292357e-07 -3.5082394 0 139700 -3.5082394 -3.5082394 -4.0665637e-09 -4.9591752e-09 -4.4127987e-09 -2.8277173e-09 -3.5082394 0 139710 -3.5082394 -3.5082394 2.8717196e-09 5.7908269e-09 1.6172445e-09 1.2070873e-09 -3.5082394 0 Loop time of 0.878304 on 1 procs for 365 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50823799592 -3.50823941268 -3.50823941268 Force two-norm initial, final = 0.00333192 9.63071e-13 Force max component initial, final = 0.00265089 4.26745e-13 Final line search alpha, max atom move = 0.5 2.13373e-13 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72649 | 0.72649 | 0.72649 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 3.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.1185 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 139710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139710 -3.508366 -3.508366 -9.9858994 2.8948277 -5.306528 -27.545998 -3.508366 0 139800 -3.5083668 -3.5083668 -0.27877148 -0.069824247 -0.33415941 -0.43233077 -3.5083668 0 139900 -3.5083668 -3.5083668 -4.2742149e-05 -2.6155368e-05 1.0021524e-05 -0.0001120926 -3.5083668 0 140000 -3.5083668 -3.5083668 -2.055875e-08 -4.1235967e-08 -4.823876e-08 2.7798477e-08 -3.5083668 0 140100 -3.5083668 -3.5083668 5.8992011e-11 1.287968e-10 -6.6586518e-10 7.1404441e-10 -3.5083668 0 140126 -3.5083668 -3.5083668 7.4423291e-12 -4.4595306e-11 -5.4383725e-10 6.1075954e-10 -3.5083668 0 Loop time of 0.989475 on 1 procs for 416 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50836600781 -3.50836677387 -3.50836677387 Force two-norm initial, final = 0.00247597 1.06606e-13 Force max component initial, final = 0.00202994 4.50086e-14 Final line search alpha, max atom move = 1 4.50086e-14 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82304 | 0.82304 | 0.82304 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03635 | 0.03635 | 0.03635 | 0.0 | 3.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.06 Other | | 0.1294 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 140126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140126 -3.5087831 -3.5087831 -28.185431 16.966576 -16.178862 -85.344008 -3.5087831 0 140200 -3.5087914 -3.5087914 0.14000351 0.034495515 0.17609774 0.20941728 -3.5087914 0 140300 -3.5087914 -3.5087914 0.0046780341 0.0085874614 0.0048938793 0.00055276152 -3.5087914 0 140400 -3.5087914 -3.5087914 8.2973728e-06 -5.4366301e-06 5.9630716e-05 -2.9301967e-05 -3.5087914 0 140500 -3.5087914 -3.5087914 1.8019967e-09 -4.1689693e-08 -3.3353761e-08 8.0449444e-08 -3.5087914 0 140557 -3.5087914 -3.5087914 -3.8144542e-10 -6.8416451e-10 9.5503339e-12 -4.697221e-10 -3.5087914 0 Loop time of 1.79687 on 1 procs for 431 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50878314679 -3.50879136659 -3.50879136659 Force two-norm initial, final = 0.00789552 1.07727e-13 Force max component initial, final = 0.00628904 5.04107e-14 Final line search alpha, max atom move = 1 5.04107e-14 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5181 | 1.5181 | 1.5181 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097656 | 0.097656 | 0.097656 | 0.0 | 5.43 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.04 Other | | 0.1802 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 140557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140557 -3.509487 -3.509487 -46.58739 25.92474 -25.064478 -140.62243 -3.509487 0 140600 -3.5095099 -3.5095099 -4.1704602 -3.5720801 -5.7683919 -3.1709087 -3.5095099 0 140700 -3.5095101 -3.5095101 0.009994368 0.043106941 -0.074231321 0.061107484 -3.5095101 0 140800 -3.5095101 -3.5095101 7.5554742e-05 8.4464203e-05 4.7565479e-05 9.4634543e-05 -3.5095101 0 140900 -3.5095101 -3.5095101 5.613509e-08 2.9232381e-07 9.7057872e-08 -2.2097641e-07 -3.5095101 0 140919 -3.5095101 -3.5095101 8.3379668e-10 1.0338233e-08 -6.3291659e-09 -1.5076768e-09 -3.5095101 0 Loop time of 1.5162 on 1 procs for 362 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50948703393 -3.509510051 -3.509510051 Force two-norm initial, final = 0.0130188 3.86702e-12 Force max component initial, final = 0.0103615 9.01344e-13 Final line search alpha, max atom move = 0.5 4.50672e-13 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068079 | 0.068079 | 0.068079 | 0.0 | 4.49 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.03 Other | | 0.1686 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 140919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140919 -3.5104651 -3.5104651 -66.093086 33.050463 -38.359188 -192.97053 -3.5104651 0 141000 -3.5105095 -3.5105095 0.17563859 0.30999122 -1.2659489 1.4828735 -3.5105095 0 141100 -3.5105095 -3.5105095 0.0012654515 0.011711025 0.00048607518 -0.0084007453 -3.5105095 0 141200 -3.5105095 -3.5105095 -6.2753352e-05 -7.3433618e-05 -8.9530506e-05 -2.5295931e-05 -3.5105095 0 141300 -3.5105095 -3.5105095 -4.1800822e-06 -9.4093526e-06 2.3299425e-06 -5.4608364e-06 -3.5105095 0 141400 -3.5105095 -3.5105095 -4.4356705e-09 1.8055631e-08 -1.2747126e-08 -1.8615516e-08 -3.5105095 0 141480 -3.5105095 -3.5105095 -1.6489259e-09 -1.4081166e-09 -1.7184608e-09 -1.8202001e-09 -3.5105095 0 Loop time of 2.32391 on 1 procs for 561 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 = -3.51046514498 -3.51050947818 -3.51050947818 Force two-norm initial, final = 0.0178913 2.21966e-13 Force max component initial, final = 0.0142165 1.34101e-13 Final line search alpha, max atom move = 1 1.34101e-13 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9659 | 1.9659 | 1.9659 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099824 | 0.099824 | 0.099824 | 0.0 | 4.30 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.016496 | 0.016496 | 0.016496 | 0.0 | 0.71 Other | | 0.2415 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 141480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141480 -3.5116931 -3.5116931 -81.177933 41.382558 -49.193536 -235.72282 -3.5116931 0 141500 -3.5117569 -3.5117569 0.37512167 -8.3592989 9.7408115 -0.2561476 -3.5117569 0 141600 -3.5117612 -3.5117612 -0.2665102 -0.2313518 0.29242522 -0.86060401 -3.5117612 0 141700 -3.5117612 -3.5117612 -0.012934265 -0.020994367 -0.027043368 0.0092349414 -3.5117612 0 141800 -3.5117612 -3.5117612 0.00036981285 0.00039625165 0.00012136822 0.00059181866 -3.5117612 0 141835 -3.5117612 -3.5117612 4.9349006e-08 -3.7030202e-06 2.3315017e-06 1.5195655e-06 -3.5117612 0 Loop time of 1.50862 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51169305833 -3.51176117774 -3.51176117774 Force two-norm initial, final = 0.0219714 1.80996e-09 Force max component initial, final = 0.0173624 4.84097e-10 Final line search alpha, max atom move = 0.5 2.42048e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051165 | 0.051165 | 0.051165 | 0.0 | 3.39 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.04 Other | | 0.2035 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 141835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141835 -3.5131217 -3.5131217 -93.378137 49.950529 -60.221071 -269.86387 -3.5131217 0 141900 -3.5132117 -3.5132117 -0.51157185 0.81379911 -0.0207495 -2.3277652 -3.5132117 0 142000 -3.5132117 -3.5132117 0.11485998 0.13020724 0.16511952 0.049253175 -3.5132117 0 142100 -3.5132117 -3.5132117 -0.00093902557 -0.0074317533 -0.0025519816 0.0071666582 -3.5132117 0 142200 -3.5132117 -3.5132117 -8.2523201e-05 0.00029850186 -0.00049018809 -5.5883377e-05 -3.5132117 0 142300 -3.5132117 -3.5132117 -1.8581793e-05 -6.7561795e-05 4.1066028e-05 -2.9249611e-05 -3.5132117 0 142302 -3.5132117 -3.5132117 6.9693734e-05 0.0001358118 -1.661303e-05 8.988243e-05 -3.5132117 0 Loop time of 1.96414 on 1 procs for 467 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51312173646 -3.5132117307 -3.5132117307 Force two-norm initial, final = 0.0252275 1.27479e-08 Force max component initial, final = 0.0198716 9.99656e-09 Final line search alpha, max atom move = 1 9.99656e-09 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5985 | 1.5985 | 1.5985 | 0.0 | 81.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 5.86 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.04 Other | | 0.2495 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 142302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142302 -3.5146563 -3.5146563 -98.42571 59.174508 -69.300758 -285.15088 -3.5146563 0 142400 -3.5147573 -3.5147573 -0.11021492 -0.56626544 -0.1800144 0.41563509 -3.5147573 0 142500 -3.5147573 -3.5147573 0.0010672312 -0.00023240982 0.0043206034 -0.00088650006 -3.5147573 0 142517 -3.5147573 -3.5147573 0.0052375545 0.0097051379 0.00075554187 0.0052519837 -3.5147573 0 Loop time of 0.886459 on 1 procs for 215 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51465632755 -3.5147573032 -3.5147573032 Force two-norm initial, final = 0.0268039 8.32023e-07 Force max component initial, final = 0.0209909 7.14105e-07 Final line search alpha, max atom move = 1 7.14105e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7452 | 0.7452 | 0.7452 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 2.41 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.04 Other | | 0.1194 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 142517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142517 -3.5161277 -3.5161277 -91.845904 67.628958 -75.788572 -267.3781 -3.5161277 0 142600 -3.5162182 -3.5162182 0.15257826 -1.4497281 -2.6459976 4.5534605 -3.5162182 0 142700 -3.5162183 -3.5162183 0.076982428 0.40679436 0.18109619 -0.35694327 -3.5162183 0 142800 -3.5162184 -3.5162184 0.011633055 -0.0060169009 0.010116545 0.03079952 -3.5162184 0 142900 -3.5162184 -3.5162184 -0.00015207945 -2.1460735e-05 -0.00048131391 4.6536281e-05 -3.5162184 0 143000 -3.5162184 -3.5162184 -2.1812185e-06 -2.6747048e-06 -1.7098705e-06 -2.1590803e-06 -3.5162184 0 143100 -3.5162184 -3.5162184 -5.5475404e-08 -1.4402495e-07 2.3209762e-08 -4.5611026e-08 -3.5162184 0 143197 -3.5162184 -3.5162184 -3.8771691e-09 -9.0742468e-10 -1.0648557e-08 -7.5525641e-11 -3.5162184 0 Loop time of 2.55095 on 1 procs for 680 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51612769382 -3.51621835149 -3.51621835149 Force two-norm initial, final = 0.0255276 7.99335e-13 Force max component initial, final = 0.0196765 7.83493e-13 Final line search alpha, max atom move = 1 7.83493e-13 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1859 | 2.1859 | 2.1859 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 4.02 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.05 Other | | 0.2608 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 143197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143197 -3.5172802 -3.5172802 -70.764498 72.417841 -78.921277 -205.79006 -3.5172802 0 143200 -3.5173115 -3.5173115 -40.155065 -246.88812 95.684009 30.738914 -3.5173115 0 143300 -3.5173341 -3.5173341 -0.67528271 -1.029888 -1.8948587 0.89889858 -3.5173341 0 143400 -3.5173341 -3.5173341 0.0089410479 -0.0016672797 -0.013683419 0.042173843 -3.5173341 0 143500 -3.5173341 -3.5173341 0.0022200148 0.0017884775 0.0010032455 0.0038683213 -3.5173341 0 143600 -3.5173341 -3.5173341 0.00018707024 0.00019111204 0.00015349995 0.00021659872 -3.5173341 0 143697 -3.5173341 -3.5173341 -5.8566628e-06 -2.5718952e-06 -6.5342676e-06 -8.4638255e-06 -3.5173341 0 Loop time of 1.31625 on 1 procs for 500 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 = -3.51728021244 -3.51733411525 -3.51733411525 Force two-norm initial, final = 0.0204214 1.03166e-09 Force max component initial, final = 0.0151398 6.22716e-10 Final line search alpha, max atom move = 1 6.22716e-10 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 80.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069816 | 0.069816 | 0.069816 | 0.0 | 5.30 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.08 Other | | 0.1838 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 143697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143697 -3.5177847 -3.5177847 -28.878668 76.559178 -74.428828 -88.766353 -3.5177847 0 143700 -3.5177909 -3.5177909 -5.3154046 -61.279236 97.376779 -52.043757 -3.5177909 0 143800 -3.5177953 -3.5177953 -0.13425526 -0.071181822 -0.21547616 -0.11610779 -3.5177953 0 143900 -3.5177953 -3.5177953 -0.00089509877 -0.0018385297 -0.00079531696 -5.1449689e-05 -3.5177953 0 144000 -3.5177953 -3.5177953 -2.3526209e-06 -1.0012764e-05 2.4480778e-06 5.0682332e-07 -3.5177953 0 144100 -3.5177953 -3.5177953 -1.2583849e-07 6.1225216e-08 -1.4005182e-07 -2.9868886e-07 -3.5177953 0 144172 -3.5177953 -3.5177953 -3.8854543e-09 -3.8410055e-09 -1.6039145e-09 -6.211443e-09 -3.5177953 0 Loop time of 1.56703 on 1 procs for 475 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51778468042 -3.51779533901 -3.51779533901 Force two-norm initial, final = 0.0113161 5.6639e-13 Force max component initial, final = 0.00652911 4.56891e-13 Final line search alpha, max atom move = 1 4.56891e-13 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 78.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050461 | 0.050461 | 0.050461 | 0.0 | 3.22 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.2897 | | | 18.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 144172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144172 -3.517358 -3.517358 30.296389 74.172817 -62.259436 78.975786 -3.517358 0 144200 -3.5173656 -3.5173656 -9.3438327 -10.627437 -10.422358 -6.9817024 -3.5173656 0 144300 -3.5173659 -3.5173659 -0.13725945 0.070634955 -0.17825759 -0.30415572 -3.5173659 0 144400 -3.5173659 -3.5173659 -9.4693645e-05 0.00016997455 -0.00021482334 -0.00023923215 -3.5173659 0 144500 -3.5173659 -3.5173659 1.2959018e-07 -2.3429925e-07 7.8590598e-07 -1.6283618e-07 -3.5173659 0 144522 -3.5173659 -3.5173659 -2.4562695e-07 -2.8362898e-07 -1.0894758e-07 -3.4430429e-07 -3.5173659 0 Loop time of 1.64394 on 1 procs for 350 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 = -3.51735801533 -3.51736585171 -3.51736585171 Force two-norm initial, final = 0.0101628 4.4209e-11 Force max component initial, final = 0.00580849 2.53225e-11 Final line search alpha, max atom move = 1 2.53225e-11 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056305 | 0.056305 | 0.056305 | 0.0 | 3.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.04 Other | | 0.1856 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 144522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144522 -3.5159434 -3.5159434 95.616294 63.729942 -44.113375 267.23232 -3.5159434 0 144600 -3.5160226 -3.5160226 -0.078417638 -0.64730749 0.49406007 -0.0820055 -3.5160226 0 144700 -3.5160226 -3.5160226 0.075947917 0.12048466 -0.049795988 0.15715508 -3.5160226 0 144739 -3.5160226 -3.5160226 0.014074249 0.016709547 0.013821148 0.011692053 -3.5160226 0 Loop time of 0.934795 on 1 procs for 217 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51594344353 -3.51602260871 -3.51602260871 Force two-norm initial, final = 0.0251729 2.1034e-06 Force max component initial, final = 0.019656 1.22935e-06 Final line search alpha, max atom move = 1 1.22935e-06 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77326 | 0.77326 | 0.77326 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 4.62 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.04 Other | | 0.1178 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 144739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144739 -3.513787 -3.513787 150.50125 47.100821 -25.781578 430.18451 -3.513787 0 144800 -3.5139798 -3.5139798 3.4422566 4.4849951 3.3474385 2.494336 -3.5139798 0 144900 -3.51398 -3.51398 -0.039369624 0.22838483 -0.29787016 -0.048623543 -3.51398 0 145000 -3.51398 -3.51398 -0.034716019 -0.036570774 -0.077569942 0.0099926593 -3.51398 0 145100 -3.51398 -3.51398 -0.00045719503 -0.00044478817 -0.00018335916 -0.00074343774 -3.51398 0 145200 -3.51398 -3.51398 3.0369902e-05 6.5675629e-06 4.8051492e-05 3.6490651e-05 -3.51398 0 145300 -3.51398 -3.51398 -1.2109735e-06 -5.9988391e-07 -3.3056622e-06 2.7262564e-07 -3.51398 0 145400 -3.51398 -3.51398 3.0301702e-09 4.5699986e-08 1.3904248e-07 -1.7565196e-07 -3.51398 0 145444 -3.51398 -3.51398 -3.6518342e-10 -7.066552e-10 -3.4865395e-09 3.0976445e-09 -3.51398 0 Loop time of 1.88368 on 1 procs for 705 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51378698271 -3.51398001344 -3.51398001344 Force two-norm initial, final = 0.0395506 9.66948e-13 Force max component initial, final = 0.0316498 2.56624e-13 Final line search alpha, max atom move = 1 2.56624e-13 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077201 | 0.077201 | 0.077201 | 0.0 | 4.10 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.02 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.07 Other | | 0.2295 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 145444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145444 -3.5112764 -3.5112764 182.17427 23.853857 -9.9057352 532.57468 -3.5112764 0 145500 -3.5115578 -3.5115578 1.9604474 13.835666 0.832406 -8.7867296 -3.5115578 0 145600 -3.5115593 -3.5115593 0.25914011 0.39835193 0.36431369 0.014754716 -3.5115593 0 145700 -3.5115593 -3.5115593 -0.055535852 -0.056650331 -0.013328755 -0.09662847 -3.5115593 0 145767 -3.5115593 -3.5115593 0.00054437468 0.0018309734 0.0014257987 -0.0016236481 -3.5115593 0 Loop time of 0.863245 on 1 procs for 323 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 = -3.51127642329 -3.51155926993 -3.51155926993 Force two-norm initial, final = 0.0485868 2.28678e-07 Force max component initial, final = 0.0391989 1.34847e-07 Final line search alpha, max atom move = 1 1.34847e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73703 | 0.73703 | 0.73703 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035555 | 0.035555 | 0.035555 | 0.0 | 4.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.07 Other | | 0.08993 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 145767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145767 -3.5087336 -3.5087336 192.70835 3.6141837 1.9197272 572.59113 -3.5087336 0 145800 -3.5090412 -3.5090412 -8.1132373 -58.525812 -24.669872 58.855972 -3.5090412 0 145900 -3.50905 -3.50905 0.41858708 2.008334 1.2908905 -2.0434632 -3.50905 0 146000 -3.50905 -3.50905 -0.02230374 -0.043575146 -0.046514254 0.023178179 -3.50905 0 146100 -3.50905 -3.50905 0.00058007597 0.00072051658 0.000834849 0.00018486234 -3.50905 0 146200 -3.50905 -3.50905 5.0879384e-05 1.7511809e-05 9.450884e-05 4.0617503e-05 -3.50905 0 146300 -3.50905 -3.50905 2.7287241e-07 8.1628099e-08 5.3713725e-07 1.9985188e-07 -3.50905 0 146355 -3.50905 -3.50905 -8.0915042e-08 -1.3141367e-07 -3.7593088e-08 -7.3738371e-08 -3.50905 0 Loop time of 1.94256 on 1 procs for 588 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5087335598 -3.50905001567 -3.50905001567 Force two-norm initial, final = 0.0519598 1.14852e-11 Force max component initial, final = 0.0421652 9.68365e-12 Final line search alpha, max atom move = 1 9.68365e-12 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 81.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 5.78 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.06 Other | | 0.2428 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 146355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146355 -3.5063478 -3.5063478 186.08443 -11.160021 6.1260333 563.28729 -3.5063478 0 146400 -3.506645 -3.506645 -0.76579174 65.374053 -52.779613 -14.891816 -3.506645 0 146500 -3.5066483 -3.5066483 1.0956367 0.81679925 1.3240276 1.1460834 -3.5066483 0 146600 -3.5066483 -3.5066483 0.070795441 0.13020216 0.050636646 0.031547516 -3.5066483 0 146700 -3.5066483 -3.5066483 0.0010620221 0.00075183799 0.0031731648 -0.00073893663 -3.5066483 0 146710 -3.5066483 -3.5066483 -6.4588893e-06 0.0003455967 -0.000262946 -0.00010202737 -3.5066483 0 Loop time of 1.57466 on 1 procs for 355 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50634778604 -3.50664834073 -3.50664834073 Force two-norm initial, final = 0.0508848 1.42017e-07 Force max component initial, final = 0.0415026 3.72174e-08 Final line search alpha, max atom move = 0.5 1.86087e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 6.71 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.05 Other | | 0.1639 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 146710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146710 -3.5042074 -3.5042074 170.13711 -20.985881 8.6670121 522.73019 -3.5042074 0 146800 -3.5044659 -3.5044659 2.4576436 4.0894524 1.1360842 2.1473943 -3.5044659 0 146900 -3.504466 -3.504466 -0.0043972849 0.03616101 -0.025535775 -0.023817089 -3.504466 0 147000 -3.504466 -3.504466 -0.00058690759 -0.00078719052 -0.00023547313 -0.00073805912 -3.504466 0 147100 -3.504466 -3.504466 3.5399649e-05 7.5953987e-06 5.0222376e-05 4.8381172e-05 -3.504466 0 147200 -3.504466 -3.504466 3.2779709e-09 8.0376406e-09 -1.2182433e-08 1.3978706e-08 -3.504466 0 147219 -3.504466 -3.504466 -3.9686238e-10 -4.1143227e-10 -1.4456242e-09 6.6646938e-10 -3.504466 0 Loop time of 1.48336 on 1 procs for 509 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50420742498 -3.50446600796 -3.50446600796 Force two-norm initial, final = 0.0470336 5.22745e-13 Force max component initial, final = 0.0385354 1.12895e-13 Final line search alpha, max atom move = 1 1.12895e-13 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 79.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067322 | 0.067322 | 0.067322 | 0.0 | 4.54 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.2302 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 147219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147219 -3.5023549 -3.5023549 151.40489 -22.584506 10.461441 466.33773 -3.5023549 0 147300 -3.5025584 -3.5025584 0.15026139 0.16359133 0.0072295591 0.27996327 -3.5025584 0 147400 -3.5025584 -3.5025584 0.014508785 0.02586415 -0.030727456 0.048389661 -3.5025584 0 147500 -3.5025584 -3.5025584 -0.0019838911 -0.011989071 0.0041953805 0.0018420167 -3.5025584 0 147600 -3.5025584 -3.5025584 0.0010708479 0.0017865044 -0.00043090791 0.0018569474 -3.5025584 0 147700 -3.5025584 -3.5025584 -3.5954393e-05 -4.2085863e-05 -3.6928923e-05 -2.8848394e-05 -3.5025584 0 147800 -3.5025584 -3.5025584 1.8835372e-07 8.17769e-07 -1.4943591e-07 -1.0327192e-07 -3.5025584 0 147900 -3.5025584 -3.5025584 3.1143279e-08 8.9437846e-08 -7.8483885e-08 8.2475877e-08 -3.5025584 0 147925 -3.5025584 -3.5025584 4.6811583e-10 3.4341202e-09 6.6298016e-10 -2.6927529e-09 -3.5025584 0 Loop time of 2.10023 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50235487037 -3.50255844343 -3.50255844343 Force two-norm initial, final = 0.0417588 6.7494e-13 Force max component initial, final = 0.0343965 2.53434e-13 Final line search alpha, max atom move = 0.5 1.26717e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 80.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 5.41 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Other | | 0.289 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 147925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147925 -3.5007912 -3.5007912 126.37261 -28.357186 9.9404724 397.53453 -3.5007912 0 148000 -3.5009408 -3.5009408 0.99346023 -0.00072969714 0.79931046 2.1817999 -3.5009408 0 148100 -3.500941 -3.500941 0.18558505 0.64752756 0.1383307 -0.2291031 -3.500941 0 148200 -3.500941 -3.500941 0.0051668777 0.0044137496 0.0030464546 0.0080404289 -3.500941 0 148280 -3.500941 -3.500941 -1.3903312e-05 0.00021240294 -0.00043073065 0.00017661778 -3.500941 0 Loop time of 1.64284 on 1 procs for 355 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50079119412 -3.50094104991 -3.50094104991 Force two-norm initial, final = 0.0355681 1.80783e-07 Force max component initial, final = 0.0293357 3.17971e-08 Final line search alpha, max atom move = 0.5 1.58986e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090834 | 0.090834 | 0.090834 | 0.0 | 5.53 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.1887 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 148280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148280 -3.4995075 -3.4995075 102.43802 -27.515728 7.1434942 327.6863 -3.4995075 0 148300 -3.4996058 -3.4996058 7.9974173 -2.7319819 -0.39420381 27.118438 -3.4996058 0 148400 -3.499611 -3.499611 0.28353212 0.87068321 0.49652058 -0.51660743 -3.499611 0 148500 -3.499611 -3.499611 0.00046873418 0.00082987477 -3.6453252e-05 0.00061278102 -3.499611 0 148600 -3.499611 -3.499611 3.5964408e-07 -9.6906611e-06 8.7889474e-06 1.9806459e-06 -3.499611 0 148700 -3.499611 -3.499611 8.9423236e-09 7.6135645e-10 2.0952107e-08 5.1135068e-09 -3.499611 0 148762 -3.499611 -3.499611 -2.556538e-10 -6.6410162e-10 2.2128497e-09 -2.3157095e-09 -3.499611 0 Loop time of 1.77493 on 1 procs for 482 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49950748385 -3.49961097152 -3.49961097152 Force two-norm initial, final = 0.0292801 3.14123e-13 Force max component initial, final = 0.0241914 1.70956e-13 Final line search alpha, max atom move = 1 1.70956e-13 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 78.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098629 | 0.098629 | 0.098629 | 0.0 | 5.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.2733 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 148762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148762 -3.4984954 -3.4984954 80.601952 -23.751925 6.5001345 259.05765 -3.4984954 0 148800 -3.4985602 -3.4985602 -4.8668764 1.9955175 -13.702566 -2.8935806 -3.4985602 0 148900 -3.4985608 -3.4985608 0.01155956 0.0095145768 0.021093443 0.0040706611 -3.4985608 0 149000 -3.4985608 -3.4985608 -0.00013739567 -9.5542734e-05 0.00025321616 -0.00056986042 -3.4985608 0 149100 -3.4985608 -3.4985608 3.5381596e-05 5.0004521e-05 3.9184903e-05 1.6955364e-05 -3.4985608 0 149117 -3.4985608 -3.4985608 -1.2481091e-08 -2.0865761e-06 2.8246045e-06 -7.7547165e-07 -3.4985608 0 Loop time of 0.809487 on 1 procs for 355 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49849536317 -3.49856084416 -3.49856084416 Force two-norm initial, final = 0.0231192 8.08419e-10 Force max component initial, final = 0.0191316 2.08652e-10 Final line search alpha, max atom move = 0.5 1.04326e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65173 | 0.65173 | 0.65173 | 0.0 | 80.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035905 | 0.035905 | 0.035905 | 0.0 | 4.44 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.1211 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 149117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149117 -3.4977436 -3.4977436 60.424347 -17.884617 5.7945185 193.36314 -3.4977436 0 149200 -3.4977803 -3.4977803 2.559219 3.5312899 1.4692312 2.6771359 -3.4977803 0 149300 -3.4977804 -3.4977804 0.35389978 0.43393675 0.24910545 0.37865712 -3.4977804 0 149400 -3.4977804 -3.4977804 0.0087513809 0.008928093 0.0064826244 0.010843425 -3.4977804 0 149490 -3.4977804 -3.4977804 7.9651333e-06 6.0879558e-06 6.8660764e-06 1.0941368e-05 -3.4977804 0 Loop time of 1.04956 on 1 procs for 373 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49774357342 -3.49778035323 -3.49778035323 Force two-norm initial, final = 0.0172075 2.2268e-09 Force max component initial, final = 0.0142841 8.0826e-10 Final line search alpha, max atom move = 0.5 4.0413e-10 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85781 | 0.85781 | 0.85781 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054362 | 0.054362 | 0.054362 | 0.0 | 5.18 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.1366 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 149490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149490 -3.4972428 -3.4972428 39.619758 -13.17657 3.396381 128.63946 -3.4972428 0 149500 -3.4972567 -3.4972567 -30.332059 -56.506349 -20.710334 -13.779494 -3.4972567 0 149600 -3.4972593 -3.4972593 -0.33880744 -0.33388647 -0.24483645 -0.43769938 -3.4972593 0 149700 -3.4972593 -3.4972593 0.0003244643 0.00072591572 -0.00029787578 0.00054535295 -3.4972593 0 149800 -3.4972593 -3.4972593 -2.8377044e-06 -3.9195992e-06 2.8840848e-06 -7.4775989e-06 -3.4972593 0 149845 -3.4972593 -3.4972593 -1.6295553e-09 -3.3002283e-08 4.179617e-08 -1.3682553e-08 -3.4972593 0 Loop time of 0.889163 on 1 procs for 355 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49724278922 -3.49725927609 -3.49725927609 Force two-norm initial, final = 0.0114316 3.65155e-11 Force max component initial, final = 0.00950487 8.26873e-12 Final line search alpha, max atom move = 0.5 4.13436e-12 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73915 | 0.73915 | 0.73915 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035476 | 0.035476 | 0.035476 | 0.0 | 3.99 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.07 Other | | 0.1137 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 149845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149845 -3.4969861 -3.4969861 21.181198 -4.2021953 1.4291536 66.316636 -3.4969861 0 149900 -3.4969905 -3.4969905 0.69318597 0.65514548 -0.99082242 2.4152348 -3.4969905 0 150000 -3.4969905 -3.4969905 0.057454367 0.063111697 -0.073411037 0.18266244 -3.4969905 0 150100 -3.4969905 -3.4969905 0.00042171399 0.00047828628 0.00019440987 0.00059244581 -3.4969905 0 150200 -3.4969905 -3.4969905 -5.0818193e-08 -1.5440156e-07 6.1238596e-08 -5.9291609e-08 -3.4969905 0 150201 -3.4969905 -3.4969905 -5.0818193e-08 -1.5440156e-07 6.1238596e-08 -5.9291609e-08 -3.4969905 0 Loop time of 0.833166 on 1 procs for 356 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49698605966 -3.49699047841 -3.49699047841 Force two-norm initial, final = 0.00586309 7.93761e-10 Force max component initial, final = 0.0049007 1.6153e-10 Final line search alpha, max atom move = 0.5 8.07649e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71365 | 0.71365 | 0.71365 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033506 | 0.033506 | 0.033506 | 0.0 | 4.02 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.07 Other | | 0.08529 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 150201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150201 -3.4969728 -3.4969728 2.1819996 0.87182237 0.52832411 5.1458524 -3.4969728 0 150300 -3.4969729 -3.4969729 0.01085438 0.0088800225 0.01345134 0.010231779 -3.4969729 0 150400 -3.4969729 -3.4969729 3.5157069e-06 -1.0698194e-05 -1.7117642e-07 2.1416491e-05 -3.4969729 0 150500 -3.4969729 -3.4969729 -1.7288327e-08 -1.2622315e-08 -1.5026016e-08 -2.4216649e-08 -3.4969729 0 150570 -3.4969729 -3.4969729 6.7612871e-10 1.1782025e-09 5.0135568e-10 3.4882798e-10 -3.4969729 0 Loop time of 0.855703 on 1 procs for 369 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49697284423 -3.49697286966 -3.49697286966 Force two-norm initial, final = 0.000453141 1.25606e-13 Force max component initial, final = 0.0003803 8.70747e-14 Final line search alpha, max atom move = 1 8.70747e-14 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66511 | 0.66511 | 0.66511 | 0.0 | 77.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 6.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.1321 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108890 ave 108890 max 108890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108890 Ave neighs/atom = 938.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 150570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150570 -3.4972007 -3.4972007 -17.017006 4.7006571 -0.97865045 -54.773024 -3.4972007 0 150600 -3.4972038 -3.4972038 0.62730542 1.0206451 2.1760211 -1.3147499 -3.4972038 0 150700 -3.4972038 -3.4972038 -0.049337547 -0.067650872 -0.12847849 0.048116723 -3.4972038 0 150800 -3.4972038 -3.4972038 0.026025799 0.033204999 0.044119542 0.00075285539 -3.4972038 0 150900 -3.4972038 -3.4972038 -0.0011629238 -0.0010046013 -0.0013456268 -0.0011385432 -3.4972038 0 150925 -3.4972038 -3.4972038 -2.8866839e-07 -3.206932e-05 2.0847765e-05 1.035555e-05 -3.4972038 0 Loop time of 0.681183 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49720068311 -3.49720382658 -3.49720382658 Force two-norm initial, final = 0.00485238 1.48965e-08 Force max component initial, final = 0.00404799 2.91512e-09 Final line search alpha, max atom move = 0.5 1.45756e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56706 | 0.56706 | 0.56706 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 4.80 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.08 Other | | 0.08071 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 150925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150925 -3.4976724 -3.4976724 -33.16169 12.504674 -0.42577331 -111.56397 -3.4976724 0 151000 -3.4976858 -3.4976858 0.044404145 -0.077578875 0.16329766 0.04749365 -3.4976858 0 151100 -3.4976858 -3.4976858 0.0045221087 -0.0039900877 0.012510732 0.0050456815 -3.4976858 0 151200 -3.4976858 -3.4976858 0.00015021426 3.2216957e-05 0.00018491098 0.00023351485 -3.4976858 0 151280 -3.4976858 -3.4976858 -1.3001129e-08 -4.5735933e-06 4.8637513e-06 -3.2916136e-07 -3.4976858 0 Loop time of 0.846155 on 1 procs for 355 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49767241411 -3.49768584737 -3.49768584737 Force two-norm initial, final = 0.00992864 7.20944e-10 Force max component initial, final = 0.00824458 3.59388e-10 Final line search alpha, max atom move = 0.5 1.79694e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72372 | 0.72372 | 0.72372 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035317 | 0.035317 | 0.035317 | 0.0 | 4.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.07 Other | | 0.08641 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 151280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151280 -3.4983947 -3.4983947 -53.724857 13.786139 -5.3593015 -169.60141 -3.4983947 0 151300 -3.4984244 -3.4984244 -4.2763133 -5.0224607 -9.9639148 2.1574358 -3.4984244 0 151400 -3.4984261 -3.4984261 -0.0034531533 0.02486179 -0.0075975241 -0.027623726 -3.4984261 0 151500 -3.4984261 -3.4984261 -0.00050248414 -0.00070198866 -0.00015486114 -0.00065060262 -3.4984261 0 151600 -3.4984261 -3.4984261 -3.5386855e-05 -3.652675e-05 -2.9753946e-05 -3.9879871e-05 -3.4984261 0 151700 -3.4984261 -3.4984261 -4.5833057e-06 -3.8862484e-06 -4.489015e-06 -5.3746538e-06 -3.4984261 0 151734 -3.4984261 -3.4984261 1.6251733e-08 -1.3485751e-07 -4.6548827e-08 2.3016153e-07 -3.4984261 0 Loop time of 1.02853 on 1 procs for 454 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49839470182 -3.49842611273 -3.49842611273 Force two-norm initial, final = 0.0150497 2.23825e-11 Force max component initial, final = 0.0125319 1.70066e-11 Final line search alpha, max atom move = 1 1.70066e-11 Iterations, force evaluations = 454 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85801 | 0.85801 | 0.85801 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043583 | 0.043583 | 0.043583 | 0.0 | 4.24 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.08 Other | | 0.1259 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 151734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151734 -3.4993766 -3.4993766 -70.697302 18.700169 -5.7568498 -225.03522 -3.4993766 0 151800 -3.4994328 -3.4994328 0.130843 0.6456656 1.0414547 -1.2945913 -3.4994328 0 151900 -3.499433 -3.499433 -0.82655694 -1.0545388 -0.81015751 -0.61497453 -3.499433 0 152000 -3.499433 -3.499433 -0.014403376 -0.011314036 -0.03802553 0.0061294396 -3.499433 0 152090 -3.499433 -3.499433 0.00012680676 0.00043930335 -0.00014670373 8.7820663e-05 -3.499433 0 Loop time of 0.856845 on 1 procs for 356 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49937657477 -3.49943304578 -3.49943304578 Force two-norm initial, final = 0.0199957 5.83422e-07 Force max component initial, final = 0.0166245 1.05913e-07 Final line search alpha, max atom move = 0.5 5.29567e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70215 | 0.70215 | 0.70215 | 0.0 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054292 | 0.054292 | 0.054292 | 0.0 | 6.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.07 Other | | 0.09968 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 152090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152090 -3.5006278 -3.5006278 -89.073216 20.659092 -8.1554906 -279.72325 -3.5006278 0 152100 -3.5007041 -3.5007041 -1.2729046 76.488135 -53.080485 -27.226363 -3.5007041 0 152200 -3.5007168 -3.5007168 -0.056940875 0.57745667 -0.40545525 -0.34282404 -3.5007168 0 152300 -3.5007168 -3.5007168 0.022837977 0.023692877 -0.01517206 0.059993113 -3.5007168 0 152400 -3.5007168 -3.5007168 0.00039489948 0.00010770418 -6.8755024e-05 0.0011457493 -3.5007168 0 152500 -3.5007168 -3.5007168 -5.4361556e-06 -8.503032e-06 -8.0071517e-06 2.0171674e-07 -3.5007168 0 152509 -3.5007168 -3.5007168 -3.8670827e-07 4.1907022e-08 -1.1635493e-07 -1.0856769e-06 -3.5007168 0 Loop time of 1.52398 on 1 procs for 419 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50062779755 -3.5007168122 -3.5007168122 Force two-norm initial, final = 0.0248787 5.67077e-10 Force max component initial, final = 0.0206589 1.20487e-10 Final line search alpha, max atom move = 0.5 6.02437e-11 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076594 | 0.076594 | 0.076594 | 0.0 | 5.03 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.05 Other | | 0.1639 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 152509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152509 -3.5021597 -3.5021597 -104.51769 23.462286 -7.4538326 -329.56152 -3.5021597 0 152600 -3.5022871 -3.5022871 -0.69211582 -0.78096523 -0.92086613 -0.37451611 -3.5022871 0 152700 -3.5022871 -3.5022871 -0.014170661 -0.0041706085 -0.017429006 -0.020912369 -3.5022871 0 152713 -3.5022871 -3.5022871 0.00075483855 0.0010227341 -0.0008573559 0.0020991375 -3.5022871 0 Loop time of 0.837477 on 1 procs for 204 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50215972167 -3.50228710854 -3.50228710854 Force two-norm initial, final = 0.0294246 3.61873e-07 Force max component initial, final = 0.0243312 1.54979e-07 Final line search alpha, max atom move = 1 1.54979e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68215 | 0.68215 | 0.68215 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045926 | 0.045926 | 0.045926 | 0.0 | 5.48 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.04 Other | | 0.1089 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 152713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152713 -3.5039753 -3.5039753 -123.45975 19.315103 -9.6194612 -380.07488 -3.5039753 0 152800 -3.5041472 -3.5041472 -1.7186419 -0.3375213 -6.7911854 1.972781 -3.5041472 0 152900 -3.5041473 -3.5041473 0.72983315 1.3219439 0.48045891 0.38709663 -3.5041473 0 153000 -3.5041473 -3.5041473 0.013260146 -0.0047675692 0.015239192 0.029308816 -3.5041473 0 Loop time of 1.23841 on 1 procs for 287 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5039752848 -3.50414732155 -3.50414732155 Force two-norm initial, final = 0.033943 2.80639e-06 Force max component initial, final = 0.0280492 2.16299e-06 Final line search alpha, max atom move = 1 2.16299e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 5.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.1365 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 153000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153000 -3.5060668 -3.5060668 -139.68653 16.22935 -8.5399776 -426.74895 -3.5060668 0 153100 -3.5062852 -3.5062852 -1.7228306 -1.048764 -0.13345369 -3.9862741 -3.5062852 0 153200 -3.5062854 -3.5062854 0.028660406 0.21424151 0.063440213 -0.1917005 -3.5062854 0 153300 -3.5062854 -3.5062854 0.019118678 0.022111913 0.022482804 0.012761318 -3.5062854 0 153400 -3.5062854 -3.5062854 -0.0013789587 -0.001948669 -0.00038026945 -0.0018079378 -3.5062854 0 153500 -3.5062854 -3.5062854 -1.0875036e-05 1.8082588e-05 -3.9947248e-05 -1.0760447e-05 -3.5062854 0 153600 -3.5062854 -3.5062854 1.3004432e-06 1.8453171e-06 8.5461791e-07 1.2013945e-06 -3.5062854 0 153700 -3.5062854 -3.5062854 -5.7905852e-08 3.1828589e-08 -1.3023447e-07 -7.5311679e-08 -3.5062854 0 153737 -3.5062854 -3.5062854 -1.9158403e-08 -1.3102263e-08 -2.4201058e-08 -2.0171888e-08 -3.5062854 0 Loop time of 2.56652 on 1 procs for 737 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 = -3.50606683594 -3.50628541534 -3.50628541534 Force two-norm initial, final = 0.0380862 2.60289e-12 Force max component initial, final = 0.031479 1.78435e-12 Final line search alpha, max atom move = 1 1.78435e-12 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9921 | 1.9921 | 1.9921 | 0.0 | 77.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 5.81 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.05 Other | | 0.4237 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 153737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153737 -3.5083996 -3.5083996 -148.99689 10.248067 -5.2971659 -451.94157 -3.5083996 0 153800 -3.5086537 -3.5086537 -3.6245337 -4.6948595 -4.6366728 -1.5420688 -3.5086537 0 153900 -3.5086542 -3.5086542 0.017368807 0.042689677 0.052648601 -0.043231858 -3.5086542 0 154000 -3.5086542 -3.5086542 0.0023672055 0.0013829421 0.00075208295 0.0049665914 -3.5086542 0 154092 -3.5086542 -3.5086542 5.8469852e-08 4.261552e-06 -3.2237229e-06 -8.6241957e-07 -3.5086542 0 Loop time of 1.1884 on 1 procs for 355 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50839962877 -3.50865423972 -3.50865423972 Force two-norm initial, final = 0.0406281 6.6399e-10 Force max component initial, final = 0.0333198 3.13983e-10 Final line search alpha, max atom move = 0.5 1.56992e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99177 | 0.99177 | 0.99177 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05089 | 0.05089 | 0.05089 | 0.0 | 4.28 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.1449 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 154092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154092 -3.5108789 -3.5108789 -155.22459 0.20426439 -3.2000217 -462.678 -3.5108789 0 154100 -3.5110965 -3.5110965 -82.292552 -78.923322 -43.325824 -124.62851 -3.5110965 0 154200 -3.5111512 -3.5111512 -0.50973043 -0.33927534 -0.1783877 -1.0115282 -3.5111512 0 154300 -3.5111513 -3.5111513 -0.0014386128 0.0048077675 -0.0039477764 -0.0051758296 -3.5111513 0 154400 -3.5111513 -3.5111513 -6.1981404e-06 -1.2685179e-06 -7.0555567e-06 -1.0270347e-05 -3.5111513 0 154447 -3.5111513 -3.5111513 -2.4025139e-08 2.5007286e-07 5.0685229e-08 -3.7283351e-07 -3.5111513 0 Loop time of 1.15154 on 1 procs for 355 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5108789175 -3.51115125143 -3.51115125143 Force two-norm initial, final = 0.041768 7.31317e-11 Force max component initial, final = 0.0340928 2.74744e-11 Final line search alpha, max atom move = 0.5 1.37372e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97852 | 0.97852 | 0.97852 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 3.34 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.1338 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 154447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154447 -3.5133411 -3.5133411 -151.77301 -16.597917 5.4894662 -444.21058 -3.5133411 0 154500 -3.5135914 -3.5135914 7.8866135 8.9082414 -2.2252654 16.976864 -3.5135914 0 154600 -3.5135944 -3.5135944 1.8887215 2.3032015 2.8060119 0.55695102 -3.5135944 0 154700 -3.5135944 -3.5135944 -0.061760645 -0.19681276 0.3667859 -0.35525507 -3.5135944 0 154800 -3.5135944 -3.5135944 0.00059928801 0.02862018 -0.0058071944 -0.021015121 -3.5135944 0 154900 -3.5135944 -3.5135944 -5.2222994e-05 -1.5349488e-05 -0.00032941319 0.00018809369 -3.5135944 0 155000 -3.5135944 -3.5135944 -4.5691825e-07 -4.1137109e-07 -9.05336e-07 -5.4047653e-08 -3.5135944 0 155100 -3.5135944 -3.5135944 -1.7548871e-08 6.3055376e-09 -1.829809e-09 -5.7122343e-08 -3.5135944 0 155156 -3.5135944 -3.5135944 -9.8640886e-10 -1.4595293e-09 -5.7773187e-10 -9.2196547e-10 -3.5135944 0 Loop time of 2.5243 on 1 procs for 709 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5133411012 -3.51359442671 -3.51359442671 Force two-norm initial, final = 0.0402659 1.62408e-13 Force max component initial, final = 0.0327142 1.07421e-13 Final line search alpha, max atom move = 1 1.07421e-13 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0694 | 2.0694 | 2.0694 | 0.0 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10473 | 0.10473 | 0.10473 | 0.0 | 4.15 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.02 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.06 Other | | 0.3482 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 155156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155156 -3.5155222 -3.5155222 -134.37103 -36.837908 16.963505 -383.2387 -3.5155222 0 155200 -3.5157065 -3.5157065 -9.0458713 -10.855667 -12.730355 -3.5515925 -3.5157065 0 155300 -3.5157089 -3.5157089 0.43433603 1.7916401 1.1362757 -1.6249077 -3.5157089 0 155400 -3.515709 -3.515709 0.35988505 0.27027884 0.18152028 0.62785603 -3.515709 0 155500 -3.515709 -3.515709 0.069452056 0.042109107 0.040136451 0.12611061 -3.515709 0 155600 -3.515709 -3.515709 0.0027767938 -0.0078840808 0.0057143617 0.010500101 -3.515709 0 155699 -3.515709 -3.515709 0.00022660315 0.00060850131 -0.0001793324 0.00025064054 -3.515709 0 Loop time of 2.3558 on 1 procs for 543 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51552223337 -3.51570903289 -3.51570903289 Force two-norm initial, final = 0.0349278 5.909e-08 Force max component initial, final = 0.0282095 4.47681e-08 Final line search alpha, max atom move = 1 4.47681e-08 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9873 | 1.9873 | 1.9873 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13698 | 0.13698 | 0.13698 | 0.0 | 5.81 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.05 Other | | 0.2301 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 155699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155699 -3.5170823 -3.5170823 -92.66149 -52.919702 37.339977 -262.40475 -3.5170823 0 155700 -3.5170897 -3.5170897 93.158311 81.525965 89.705422 108.24355 -3.5170897 0 155800 -3.5171702 -3.5171702 0.077725791 0.1708139 0.28332774 -0.22096426 -3.5171702 0 155900 -3.5171703 -3.5171703 0.0051344743 0.019636105 0.015984199 -0.020216881 -3.5171703 0 156000 -3.5171703 -3.5171703 0.00024560203 0.00053033569 0.0004171694 -0.00021069901 -3.5171703 0 156060 -3.5171703 -3.5171703 8.4498417e-09 -3.2716708e-07 -2.7820414e-07 6.3072075e-07 -3.5171703 0 Loop time of 0.908258 on 1 procs for 361 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51708225043 -3.51717025051 -3.51717025051 Force two-norm initial, final = 0.0244939 8.67956e-10 Force max component initial, final = 0.0193069 1.8738e-10 Final line search alpha, max atom move = 0.5 9.36901e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76256 | 0.76256 | 0.76256 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 4.22 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.08 Other | | 0.1065 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 156060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156060 -3.5177264 -3.5177264 -38.534552 -71.852035 59.186717 -102.93834 -3.5177264 0 156100 -3.5177399 -3.5177399 1.0324655 -2.7638336 3.5443855 2.3168446 -3.5177399 0 156200 -3.51774 -3.51774 -0.011350794 -0.019988463 -0.026592772 0.012528852 -3.51774 0 156300 -3.51774 -3.51774 -2.9746739e-06 -1.0745496e-05 -1.5596904e-05 1.7418379e-05 -3.51774 0 156400 -3.51774 -3.51774 1.8420772e-08 -5.4577209e-08 9.8136303e-08 1.1703223e-08 -3.51774 0 156417 -3.51774 -3.51774 -4.5327279e-10 -4.9411205e-10 6.3110137e-10 -1.4968077e-09 -3.51774 0 Loop time of 0.862962 on 1 procs for 357 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51772642598 -3.51773997403 -3.51773997403 Force two-norm initial, final = 0.0116722 1.19007e-12 Force max component initial, final = 0.00757174 2.91238e-13 Final line search alpha, max atom move = 0.5 1.45619e-13 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70673 | 0.70673 | 0.70673 | 0.0 | 81.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064132 | 0.064132 | 0.064132 | 0.0 | 7.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.09122 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 156417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156417 -3.517397 -3.517397 21.460213 -78.926836 75.268351 68.039124 -3.517397 0 156500 -3.5174034 -3.5174034 -0.049232825 -0.036875234 -0.19422671 0.08340347 -3.5174034 0 156600 -3.5174034 -3.5174034 -0.0015533781 0.0021094995 -0.0033436825 -0.0034259514 -3.5174034 0 156700 -3.5174034 -3.5174034 -5.0237418e-05 -7.5966198e-05 2.4644642e-05 -9.9390697e-05 -3.5174034 0 156800 -3.5174034 -3.5174034 -7.970752e-08 -2.1374015e-08 -6.2097407e-08 -1.5565114e-07 -3.5174034 0 156867 -3.5174034 -3.5174034 1.8127134e-09 1.2450766e-09 -4.43586e-09 8.6289237e-09 -3.5174034 0 Loop time of 0.984882 on 1 procs for 450 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51739704929 -3.51740341963 -3.51740341963 Force two-norm initial, final = 0.0101648 8.36037e-13 Force max component initial, final = 0.00580491 6.34622e-13 Final line search alpha, max atom move = 1 6.34622e-13 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79821 | 0.79821 | 0.79821 | 0.0 | 81.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066945 | 0.066945 | 0.066945 | 0.0 | 6.80 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.1187 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 156867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156867 -3.5163215 -3.5163215 69.552328 -83.616356 86.119811 206.15353 -3.5163215 0 156900 -3.51637 -3.51637 -1.7152754 -1.6697063 -2.612451 -0.86366879 -3.51637 0 157000 -3.5163708 -3.5163708 -0.14050303 -0.093687006 -0.13415588 -0.19366621 -3.5163708 0 157100 -3.5163708 -3.5163708 -0.0043717898 -0.0019137886 -0.0039328069 -0.0072687738 -3.5163708 0 157200 -3.5163708 -3.5163708 -0.00015125468 0.00016063293 -0.00046168163 -0.00015271534 -3.5163708 0 157296 -3.5163708 -3.5163708 -1.2676208e-06 -2.6147954e-06 -1.34654e-06 1.5847284e-07 -3.5163708 0 Loop time of 0.842239 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51632150483 -3.51637081164 -3.51637081164 Force two-norm initial, final = 0.0209293 4.45372e-10 Force max component initial, final = 0.0151631 1.924e-10 Final line search alpha, max atom move = 0.5 9.62e-11 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69941 | 0.69941 | 0.69941 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040036 | 0.040036 | 0.040036 | 0.0 | 4.75 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.04 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.07 Other | | 0.1019 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 157296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157296 -3.5150264 -3.5150264 91.160527 18.963066 -1.7603057 256.27882 -3.5150264 0 157300 -3.5150765 -3.5150765 -97.679641 -118.08843 -122.12905 -52.821444 -3.5150765 0 157400 -3.5150984 -3.5150984 0.20614183 0.21197608 -0.089094032 0.49554345 -3.5150984 0 157500 -3.5150984 -3.5150984 0.022660854 0.088467766 -0.014850028 -0.0056351765 -3.5150984 0 157600 -3.5150984 -3.5150984 -0.0011606205 -0.0012674558 -0.00148281 -0.00073159581 -3.5150984 0 157700 -3.5150984 -3.5150984 1.5757192e-05 2.7052573e-05 -5.4352203e-05 7.4571205e-05 -3.5150984 0 157800 -3.5150984 -3.5150984 2.3336028e-07 -1.0932732e-08 2.2471989e-07 4.8629369e-07 -3.5150984 0 157892 -3.5150984 -3.5150984 -5.8329479e-09 6.4850158e-09 1.1689272e-09 -2.5152787e-08 -3.5150984 0 Loop time of 1.72488 on 1 procs for 596 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51502635555 -3.51509842862 -3.51509842862 Force two-norm initial, final = 0.0235225 1.96719e-12 Force max component initial, final = 0.0188535 1.8503e-12 Final line search alpha, max atom move = 1 1.8503e-12 Iterations, force evaluations = 596 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4697 | 1.4697 | 1.4697 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060963 | 0.060963 | 0.060963 | 0.0 | 3.53 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1928 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 157892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157892 -3.5134184 -3.5134184 113.66442 -66.065291 76.653415 330.40514 -3.5134184 0 157900 -3.5135118 -3.5135118 -5.7626523 86.382089 -60.222748 -43.447297 -3.5135118 0 158000 -3.5135338 -3.5135338 -0.21768232 -0.079579933 -0.27192687 -0.30154014 -3.5135338 0 158091 -3.5135338 -3.5135338 -0.00032264942 -0.00056324605 -0.0034068865 0.0030021843 -3.5135338 0 Loop time of 0.608318 on 1 procs for 199 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51341841213 -3.51353377845 -3.51353377845 Force two-norm initial, final = 0.0310494 9.53942e-07 Force max component initial, final = 0.0243128 2.5075e-07 Final line search alpha, max atom move = 0.5 1.25375e-07 Iterations, force evaluations = 199 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52221 | 0.52221 | 0.52221 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036914 | 0.036914 | 0.036914 | 0.0 | 6.07 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.05 Other | | 0.04879 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 158091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158091 -3.5117987 -3.5117987 118.29764 -60.647742 69.997485 345.54317 -3.5117987 0 158100 -3.5119001 -3.5119001 13.618551 -1.7357808 22.582883 20.008551 -3.5119001 0 158200 -3.5119222 -3.5119222 -0.17086844 -0.014996015 -0.3175256 -0.18008372 -3.5119222 0 158300 -3.5119222 -3.5119222 -0.00090009724 0.0007594052 -0.002476016 -0.00098368094 -3.5119222 0 158400 -3.5119222 -3.5119222 -7.8993352e-06 -1.0436223e-05 3.286597e-05 -4.6127753e-05 -3.5119222 0 158500 -3.5119222 -3.5119222 6.8640955e-08 1.2418239e-07 1.1504268e-07 -3.3302206e-08 -3.5119222 0 158592 -3.5119222 -3.5119222 1.9925158e-09 1.885873e-08 1.968052e-08 -3.2561702e-08 -3.5119222 0 Loop time of 1.53754 on 1 procs for 501 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51179865415 -3.51192221568 -3.51192221568 Force two-norm initial, final = 0.0321619 3.63059e-12 Force max component initial, final = 0.0254348 2.39667e-12 Final line search alpha, max atom move = 1 2.39667e-12 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 80.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07104 | 0.07104 | 0.07104 | 0.0 | 4.62 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.2201 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 158592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158592 -3.5103214 -3.5103214 109.74031 -53.726914 60.675014 322.27282 -3.5103214 0 158600 -3.5104082 -3.5104082 -3.978995 74.879758 -57.801534 -29.015208 -3.5104082 0 158700 -3.5104284 -3.5104284 0.34997372 0.5531806 -0.79622274 1.2929633 -3.5104284 0 158800 -3.5104284 -3.5104284 -0.071884252 0.14403721 -0.14450203 -0.21518794 -3.5104284 0 158900 -3.5104284 -3.5104284 0.0010166116 0.00096609404 -0.00054278479 0.0026265256 -3.5104284 0 158947 -3.5104284 -3.5104284 -1.6599708e-06 -9.3800147e-05 4.2191039e-05 4.6629195e-05 -3.5104284 0 Loop time of 0.932792 on 1 procs for 355 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51032136163 -3.51042843443 -3.51042843443 Force two-norm initial, final = 0.0298727 3.05028e-08 Force max component initial, final = 0.0237299 6.90965e-09 Final line search alpha, max atom move = 0.5 3.45483e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76176 | 0.76176 | 0.76176 | 0.0 | 81.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038435 | 0.038435 | 0.038435 | 0.0 | 4.12 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.1317 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 158947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158947 -3.5090627 -3.5090627 94.98399 -43.611233 49.705429 278.85778 -3.5090627 0 159000 -3.5091427 -3.5091427 0.67413624 -6.9471796 6.1386402 2.8309481 -3.5091427 0 159100 -3.5091428 -3.5091428 0.01586687 -0.020267971 0.041287933 0.026580648 -3.5091428 0 159153 -3.5091428 -3.5091428 -0.00048478576 6.3525564e-05 -0.0012821172 -0.0002357657 -3.5091428 0 Loop time of 0.411254 on 1 procs for 206 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5090627075 -3.5091427648 -3.5091427648 Force two-norm initial, final = 0.0257215 1.18264e-07 Force max component initial, final = 0.0205397 9.44596e-08 Final line search alpha, max atom move = 1 9.44596e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33951 | 0.33951 | 0.33951 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 5.18 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.10 Other | | 0.04996 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 159153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159153 -3.5080632 -3.5080632 74.73543 -33.854765 37.291205 220.76985 -3.5080632 0 159200 -3.5081145 -3.5081145 3.2477318 -1.7598097 -0.97520694 12.478212 -3.5081145 0 159300 -3.5081148 -3.5081148 0.16520992 0.33936218 0.077233792 0.079033788 -3.5081148 0 159400 -3.5081148 -3.5081148 -0.015203382 0.016453922 0.024520981 -0.086585048 -3.5081148 0 159500 -3.5081148 -3.5081148 -0.0007321323 -0.00041713256 -0.0012938655 -0.00048539882 -3.5081148 0 159600 -3.5081148 -3.5081148 9.6690363e-07 1.9094905e-06 4.7259337e-06 -3.7347133e-06 -3.5081148 0 159700 -3.5081148 -3.5081148 -4.8880603e-10 2.4728059e-08 7.4322663e-09 -3.3626743e-08 -3.5081148 0 159721 -3.5081148 -3.5081148 4.7913738e-09 7.2760399e-09 3.8038637e-09 3.2942177e-09 -3.5081148 0 Loop time of 2.36629 on 1 procs for 568 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50806315707 -3.50811484482 -3.50811484482 Force two-norm initial, final = 0.0203561 7.02347e-13 Force max component initial, final = 0.0162658 5.36229e-13 Final line search alpha, max atom move = 1 5.36229e-13 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 4.68 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.05 Other | | 0.2976 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 159721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159721 -3.50734 -3.50734 52.730332 -25.943398 26.038228 158.09617 -3.50734 0 159800 -3.5073671 -3.5073671 -0.5874793 -0.4832176 -0.31128684 -0.96793344 -3.5073671 0 159900 -3.5073671 -3.5073671 -0.01303193 -0.014874457 -0.023979459 -0.00024187369 -3.5073671 0 160000 -3.5073671 -3.5073671 -2.1069067e-05 -4.4139586e-05 -3.6459182e-05 1.7391566e-05 -3.5073671 0 160033 -3.5073671 -3.5073671 2.5460551e-05 5.3285936e-05 1.5521034e-05 7.5746829e-06 -3.5073671 0 Loop time of 1.26705 on 1 procs for 312 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5073399989 -3.50736710536 -3.50736710536 Force two-norm initial, final = 0.014623 5.45822e-09 Force max component initial, final = 0.0116509 3.92768e-09 Final line search alpha, max atom move = 1 3.92768e-09 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063745 | 0.063745 | 0.063745 | 0.0 | 5.03 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.1268 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 160033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160033 -3.5069003 -3.5069003 33.246268 -14.166582 16.563853 97.341533 -3.5069003 0 160100 -3.5069106 -3.5069106 0.25675966 0.15447041 0.63067034 -0.01486178 -3.5069106 0 160200 -3.5069106 -3.5069106 -0.0045948419 -0.006911061 -0.0035571229 -0.0033163419 -3.5069106 0 160300 -3.5069106 -3.5069106 4.6544243e-06 -3.5501318e-05 -7.8957181e-06 5.7360309e-05 -3.5069106 0 160373 -3.5069106 -3.5069106 -3.9344365e-08 -1.0121829e-07 -2.2457749e-07 2.0776268e-07 -3.5069106 0 Loop time of 0.700573 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5069003443 -3.5069106343 -3.5069106343 Force two-norm initial, final = 0.0089645 5.48249e-11 Force max component initial, final = 0.00717478 1.65546e-11 Final line search alpha, max atom move = 1 1.65546e-11 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5783 | 0.5783 | 0.5783 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035697 | 0.035697 | 0.035697 | 0.0 | 5.10 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.08568 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 160373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160373 -3.5067456 -3.5067456 11.550701 -6.4930958 5.6789635 35.466236 -3.5067456 0 160400 -3.5067469 -3.5067469 -2.8281125 -1.126874 -5.9697828 -1.3876808 -3.5067469 0 160500 -3.506747 -3.506747 -0.0031534805 -0.010805353 0.017908355 -0.016563444 -3.506747 0 160504 -3.506747 -3.506747 0.00033769733 0.0055194346 -0.00011139612 -0.0043949464 -3.506747 0 Loop time of 0.290069 on 1 procs for 131 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50674558883 -3.50674695024 -3.50674695024 Force two-norm initial, final = 0.0032604 8.45372e-07 Force max component initial, final = 0.0026144 4.06884e-07 Final line search alpha, max atom move = 0.5 2.03442e-07 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23637 | 0.23637 | 0.23637 | 0.0 | 81.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 5.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.06 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.11 Other | | 0.03591 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 160504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160504 -3.5068744 -3.5068744 -9.6999288 3.7208566 -4.6574533 -28.16319 -3.5068744 0 160600 -3.5068752 -3.5068752 -0.01473381 -0.011217444 -0.022085029 -0.010898958 -3.5068752 0 160700 -3.5068752 -3.5068752 -2.9216339e-06 -1.005625e-06 -4.9652273e-06 -2.7940495e-06 -3.5068752 0 160719 -3.5068752 -3.5068752 -7.0275477e-09 -6.4962751e-10 -1.6652014e-07 1.4608713e-07 -3.5068752 0 Loop time of 0.428288 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50687439316 -3.50687518811 -3.50687518811 Force two-norm initial, final = 0.00252369 3.52298e-11 Force max component initial, final = 0.00207613 1.22752e-11 Final line search alpha, max atom move = 0.5 6.13759e-12 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.356 | 0.356 | 0.356 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 4.94 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.05067 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 160719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160719 -3.507288 -3.507288 -26.899316 15.215365 -13.476115 -82.437199 -3.507288 0 160800 -3.5072961 -3.5072961 0.26254446 0.43165007 0.062225757 0.29375757 -3.5072961 0 160900 -3.5072961 -3.5072961 5.9061914e-05 -0.00023383681 0.00032386328 8.7159268e-05 -3.5072961 0 161000 -3.5072961 -3.5072961 -1.6309856e-06 3.2412118e-07 -2.7168141e-06 -2.500264e-06 -3.5072961 0 161100 -3.5072961 -3.5072961 3.0671761e-08 1.6805925e-08 3.7064114e-08 3.8145245e-08 -3.5072961 0 161140 -3.5072961 -3.5072961 1.5474514e-09 4.4533949e-09 -8.1797721e-11 2.7075697e-10 -3.5072961 0 Loop time of 1.38533 on 1 procs for 421 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50728795904 -3.50729613877 -3.50729613877 Force two-norm initial, final = 0.00767785 4.2733e-13 Force max component initial, final = 0.00607691 3.28248e-13 Final line search alpha, max atom move = 1 3.28248e-13 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069161 | 0.069161 | 0.069161 | 0.0 | 4.99 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1548 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 161140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161140 -3.5079844 -3.5079844 -45.556173 23.617409 -21.614289 -138.67164 -3.5079844 0 161200 -3.5080075 -3.5080075 0.19183867 0.33699556 0.35326573 -0.11474528 -3.5080075 0 161300 -3.5080075 -3.5080075 0.0017200952 -0.0042290423 0.0076438356 0.0017454923 -3.5080075 0 161400 -3.5080075 -3.5080075 3.1176056e-05 5.3685349e-05 5.6432651e-05 -1.6589832e-05 -3.5080075 0 161494 -3.5080075 -3.5080075 -1.1826417e-08 -3.9833024e-08 -5.0000047e-09 9.3537772e-09 -3.5080075 0 Loop time of 0.725941 on 1 procs for 354 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50798442364 -3.50800754519 -3.50800754519 Force two-norm initial, final = 0.0128495 9.72121e-11 Force max component initial, final = 0.0102213 2.02259e-11 Final line search alpha, max atom move = 0.5 1.01129e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60003 | 0.60003 | 0.60003 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037507 | 0.037507 | 0.037507 | 0.0 | 5.17 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.08 Other | | 0.08764 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 161494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161494 -3.5089567 -3.5089567 -64.84382 31.030925 -30.217475 -195.34491 -3.5089567 0 161500 -3.5089888 -3.5089888 10.911269 90.493342 -59.457764 1.6982303 -3.5089888 0 161600 -3.5090014 -3.5090014 0.099270502 0.27315549 0.43610711 -0.41145109 -3.5090014 0 161700 -3.5090014 -3.5090014 4.6615811e-05 -0.00035545351 0.00023548084 0.0002598201 -3.5090014 0 161800 -3.5090014 -3.5090014 2.9022443e-07 8.7899769e-07 -1.9030666e-06 1.8947422e-06 -3.5090014 0 161875 -3.5090014 -3.5090014 -2.0791033e-09 1.0080609e-08 -3.8106353e-09 -1.2507283e-08 -3.5090014 0 Loop time of 1.44793 on 1 procs for 381 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50895674587 -3.50900142771 -3.50900142771 Force two-norm initial, final = 0.017945 6.32382e-12 Force max component initial, final = 0.0143963 1.21633e-12 Final line search alpha, max atom move = 0.5 6.08166e-13 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2304 | 1.2304 | 1.2304 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063386 | 0.063386 | 0.063386 | 0.0 | 4.38 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.153 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 161875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161875 -3.510186 -3.510186 -83.193449 37.213362 -42.513705 -244.28 -3.510186 0 161900 -3.5102535 -3.5102535 -22.664843 -14.249573 -32.604354 -21.140602 -3.5102535 0 162000 -3.5102565 -3.5102565 0.052536984 0.19098561 -0.070842752 0.037468097 -3.5102565 0 162100 -3.5102565 -3.5102565 0.0042114576 0.011610244 -0.0071110647 0.0081351939 -3.5102565 0 162200 -3.5102565 -3.5102565 -0.00065848225 -0.00068946795 -0.00098815974 -0.00029781906 -3.5102565 0 162300 -3.5102565 -3.5102565 7.1151099e-05 2.1252072e-05 4.3664652e-05 0.00014853657 -3.5102565 0 162334 -3.5102565 -3.5102565 2.0090232e-06 -2.2883252e-06 9.6736965e-06 -1.3583017e-06 -3.5102565 0 Loop time of 1.33166 on 1 procs for 459 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 = -3.51018598473 -3.51025649137 -3.51025649137 Force two-norm initial, final = 0.0224466 7.71147e-10 Force max component initial, final = 0.0179987 7.12592e-10 Final line search alpha, max atom move = 1 7.12592e-10 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074538 | 0.074538 | 0.074538 | 0.0 | 5.60 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.03 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.07 Other | | 0.1635 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 162334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162334 -3.5116339 -3.5116339 -95.459122 45.574234 -51.325541 -280.62606 -3.5116339 0 162400 -3.511729 -3.511729 1.6464721 0.78340096 2.0186661 2.1373491 -3.511729 0 162500 -3.511729 -3.511729 -0.082372597 0.021337524 -0.13239282 -0.13606249 -3.511729 0 162588 -3.511729 -3.511729 -0.0033172408 0.003426934 -0.0046511976 -0.0087274588 -3.511729 0 Loop time of 1.22482 on 1 procs for 254 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51163392246 -3.51172903372 -3.51172903372 Force two-norm initial, final = 0.0258991 9.2372e-07 Force max component initial, final = 0.0206709 6.42891e-07 Final line search alpha, max atom move = 1 6.42891e-07 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95648 | 0.95648 | 0.95648 | 0.0 | 78.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090022 | 0.090022 | 0.090022 | 0.0 | 7.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.1776 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 162588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162588 -3.5132243 -3.5132243 -104.79022 51.132179 -59.779336 -305.7235 -3.5132243 0 162600 -3.5133225 -3.5133225 -58.555541 -29.504745 -32.087412 -114.07447 -3.5133225 0 162700 -3.5133365 -3.5133365 0.55794207 0.39512517 0.18167799 1.0970231 -3.5133365 0 162800 -3.5133365 -3.5133365 0.0059051153 0.011181844 0.012683587 -0.0061500846 -3.5133365 0 162820 -3.5133365 -3.5133365 0.00065370011 0.00072851194 -0.00054409861 0.001776687 -3.5133365 0 Loop time of 1.27821 on 1 procs for 232 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51322428673 -3.51333652668 -3.51333652668 Force two-norm initial, final = 0.0281943 3.50381e-07 Force max component initial, final = 0.0225125 1.30837e-07 Final line search alpha, max atom move = 1 1.30837e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 79.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070109 | 0.070109 | 0.070109 | 0.0 | 5.48 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.05 Other | | 0.1909 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 162820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162820 -3.5148175 -3.5148175 -101.42598 58.253709 -67.465286 -295.06637 -3.5148175 0 162900 -3.5149257 -3.5149257 -0.085852 -0.16154633 -0.10478555 0.0087758718 -3.5149257 0 163000 -3.5149257 -3.5149257 -0.00074285799 0.0023515179 6.1732519e-05 -0.0046418244 -3.5149257 0 163100 -3.5149257 -3.5149257 -0.00017178568 -0.00017245252 -0.00019310069 -0.00014980383 -3.5149257 0 163176 -3.5149257 -3.5149257 -9.3110269e-08 -3.6876293e-08 2.5687192e-07 -4.9932643e-07 -3.5149257 0 Loop time of 1.34272 on 1 procs for 356 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51481750999 -3.5149256924 -3.5149256924 Force two-norm initial, final = 0.0276094 4.22269e-10 Force max component initial, final = 0.0217204 9.27e-11 Final line search alpha, max atom move = 0.5 4.635e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 80.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076901 | 0.076901 | 0.076901 | 0.0 | 5.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.1827 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 163176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163176 -3.5161838 -3.5161838 -85.966422 61.134569 -68.562724 -250.47111 -3.5161838 0 163200 -3.5162571 -3.5162571 7.2155389 25.271707 -20.813729 17.188639 -3.5162571 0 163300 -3.5162612 -3.5162612 1.1917705 1.2259525 0.24361323 2.1057457 -3.5162612 0 163400 -3.5162612 -3.5162612 -0.032613043 0.040290356 -0.12886184 -0.0092676406 -3.5162612 0 163500 -3.5162612 -3.5162612 -0.010043571 -0.0092230319 -0.0058858522 -0.015021828 -3.5162612 0 163532 -3.5162612 -3.5162612 -4.8954781e-06 1.3175378e-06 -7.8499453e-06 -8.1540268e-06 -3.5162612 0 Loop time of 1.52564 on 1 procs for 356 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51618375614 -3.51626118552 -3.51626118552 Force two-norm initial, final = 0.0237444 1.18742e-07 Force max component initial, final = 0.0184317 2.35256e-08 Final line search alpha, max atom move = 0.5 1.17628e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 81.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053545 | 0.053545 | 0.053545 | 0.0 | 3.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.2231 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 163532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163532 -3.5170135 -3.5170135 -49.28762 64.549113 -65.026863 -147.38511 -3.5170135 0 163600 -3.5170411 -3.5170411 -0.84628741 1.5237369 -1.6501972 -2.4124019 -3.5170411 0 163700 -3.5170411 -3.5170411 -0.12418763 0.071317677 -0.21737168 -0.22650889 -3.5170411 0 163800 -3.5170411 -3.5170411 -0.0041485265 -0.0034250852 -0.0046271766 -0.0043933176 -3.5170411 0 163888 -3.5170411 -3.5170411 -2.5176452e-08 -3.4091594e-08 1.4121599e-07 -1.8265375e-07 -3.5170411 0 Loop time of 1.19111 on 1 procs for 356 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51701352232 -3.51704114455 -3.51704114455 Force two-norm initial, final = 0.0150873 2.9427e-09 Force max component initial, final = 0.010843 6.75446e-10 Final line search alpha, max atom move = 0.5 3.37723e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92649 | 0.92649 | 0.92649 | 0.0 | 77.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06951 | 0.06951 | 0.06951 | 0.0 | 5.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.1943 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 163888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163888 -3.5169909 -3.5169909 4.4648168 61.973097 -54.661075 6.0824279 -3.5169909 0 163900 -3.5169915 -3.5169915 1.402007 1.6352067 0.83202694 1.7387873 -3.5169915 0 164000 -3.5169915 -3.5169915 0.0019698407 0.0049360815 -0.0027972566 0.0037706971 -3.5169915 0 164100 -3.5169915 -3.5169915 -4.8789988e-06 -5.260093e-06 -4.4253561e-06 -4.9515472e-06 -3.5169915 0 164200 -3.5169915 -3.5169915 1.4126451e-08 -1.2027762e-09 3.8825474e-08 4.7566565e-09 -3.5169915 0 164258 -3.5169915 -3.5169915 -1.5473232e-09 -2.0855031e-09 8.3146851e-10 -3.387935e-09 -3.5169915 0 Loop time of 1.39907 on 1 procs for 370 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51699094197 -3.51699148017 -3.51699148017 Force two-norm initial, final = 0.00610359 3.14962e-13 Force max component initial, final = 0.00455863 2.49212e-13 Final line search alpha, max atom move = 1 2.49212e-13 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1707 | 1.1707 | 1.1707 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064351 | 0.064351 | 0.064351 | 0.0 | 4.60 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1628 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 164258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164258 -3.5159738 -3.5159738 69.078889 54.104959 -39.273773 192.40548 -3.5159738 0 164300 -3.516015 -3.516015 -3.1895021 -2.8064884 -2.9863702 -3.7756479 -3.516015 0 164400 -3.5160152 -3.5160152 -0.022533104 -0.016613419 -0.023296761 -0.027689133 -3.5160152 0 164500 -3.5160152 -3.5160152 -9.5318724e-05 -0.00020221214 -4.1132385e-05 -4.2611644e-05 -3.5160152 0 164600 -3.5160152 -3.5160152 -6.5530472e-07 -2.7696763e-07 -1.3021977e-06 -3.8674886e-07 -3.5160152 0 164606 -3.5160152 -3.5160152 6.9493869e-08 1.143397e-07 7.4504127e-08 1.9637778e-08 -3.5160152 0 Loop time of 1.55374 on 1 procs for 348 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51597375339 -3.51601522787 -3.51601522787 Force two-norm initial, final = 0.0182789 2.26683e-11 Force max component initial, final = 0.0141532 8.41207e-12 Final line search alpha, max atom move = 0.5 4.20603e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090062 | 0.090062 | 0.090062 | 0.0 | 5.80 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.03 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1739 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 164606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164606 -3.5141195 -3.5141195 126.85188 37.101277 -20.601573 364.05594 -3.5141195 0 164700 -3.5142606 -3.5142606 1.0855784 1.865653 0.65259678 0.7384854 -3.5142606 0 164800 -3.5142606 -3.5142606 0.0035343423 0.002823372 0.0033537263 0.0044259287 -3.5142606 0 164900 -3.5142606 -3.5142606 2.1467849e-06 -8.5201255e-06 1.5406653e-07 1.4806414e-05 -3.5142606 0 165000 -3.5142606 -3.5142606 1.513663e-06 8.7259466e-07 3.2615414e-06 4.0685297e-07 -3.5142606 0 165100 -3.5142606 -3.5142606 6.6003835e-08 9.1918737e-08 1.3606715e-08 9.2486054e-08 -3.5142606 0 165200 -3.5142606 -3.5142606 1.0028223e-09 -5.3648099e-10 2.6448809e-09 9.0006683e-10 -3.5142606 0 165222 -3.5142606 -3.5142606 -2.6933486e-10 -2.6021386e-10 -8.9053972e-11 -4.5873676e-10 -3.5142606 0 Loop time of 1.99946 on 1 procs for 616 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51411953579 -3.51426064797 -3.51426064797 Force two-norm initial, final = 0.0334638 8.20355e-14 Force max component initial, final = 0.0267847 3.3748e-14 Final line search alpha, max atom move = 1 3.3748e-14 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 78.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12605 | 0.12605 | 0.12605 | 0.0 | 6.30 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.02 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.06 Other | | 0.2987 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 165222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165222 -3.5117901 -3.5117901 167.61987 18.962158 -5.123712 489.02115 -3.5117901 0 165300 -3.5120297 -3.5120297 0.24822922 0.60486696 -0.42152444 0.56134514 -3.5120297 0 165400 -3.5120297 -3.5120297 -0.00020420227 -0.0057868874 0.0078101638 -0.0026358832 -3.5120297 0 165500 -3.5120297 -3.5120297 -4.8821106e-07 -1.8066823e-06 -8.9815226e-06 9.3235717e-06 -3.5120297 0 165585 -3.5120297 -3.5120297 -4.1361675e-09 -2.821144e-09 -6.2883992e-09 -3.2989593e-09 -3.5120297 0 Loop time of 1.22483 on 1 procs for 363 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51179012019 -3.51202972109 -3.51202972109 Force two-norm initial, final = 0.0445143 1.11943e-11 Force max component initial, final = 0.0359911 2.47113e-12 Final line search alpha, max atom move = 0.5 1.23556e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082917 | 0.082917 | 0.082917 | 0.0 | 6.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.1222 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 165585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165585 -3.509342 -3.509342 181.96611 -1.7893635 6.149493 541.53819 -3.509342 0 165600 -3.5095978 -3.5095978 28.578659 37.603748 26.406424 21.725806 -3.5095978 0 165700 -3.5096289 -3.5096289 -0.20165258 -0.21379984 -0.33731732 -0.053840578 -3.5096289 0 165800 -3.5096289 -3.5096289 -0.016921692 -0.030464536 -0.021263289 0.00096274922 -3.5096289 0 165900 -3.5096289 -3.5096289 1.8179258e-05 0.00016697864 -0.00059415536 0.0004817145 -3.5096289 0 165941 -3.5096289 -3.5096289 3.4781764e-08 -4.5220769e-06 5.3578809e-06 -7.3145868e-07 -3.5096289 0 Loop time of 1.04572 on 1 procs for 356 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50934203748 -3.50962887651 -3.50962887651 Force two-norm initial, final = 0.0491987 8.33779e-09 Force max component initial, final = 0.0398746 1.58667e-09 Final line search alpha, max atom move = 0.5 7.93335e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87958 | 0.87958 | 0.87958 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035958 | 0.035958 | 0.035958 | 0.0 | 3.44 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.06 Other | | 0.1293 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 165941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165941 -3.506996 -3.506996 181.02604 -14.001124 11.573078 545.50616 -3.506996 0 166000 -3.5072808 -3.5072808 1.5276099 10.124018 0.13079821 -5.6719868 -3.5072808 0 166100 -3.507281 -3.507281 0.0022750366 0.069778488 -0.021063316 -0.041890062 -3.507281 0 166200 -3.507281 -3.507281 0.00011538071 -0.0015185827 0.0026435481 -0.00077882325 -3.507281 0 166300 -3.507281 -3.507281 -4.4300741e-05 9.2460122e-05 -0.00010088993 -0.00012447241 -3.507281 0 166400 -3.507281 -3.507281 -1.9069694e-07 -1.7200688e-07 -3.5735369e-07 -4.2730238e-08 -3.507281 0 166500 -3.507281 -3.507281 -9.0217238e-09 -1.7331263e-08 -4.5688291e-09 -5.1650796e-09 -3.507281 0 166525 -3.507281 -3.507281 -2.6591889e-10 1.2518477e-09 -5.7752371e-10 -1.4720807e-09 -3.507281 0 Loop time of 1.80203 on 1 procs for 584 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50699597032 -3.50728099351 -3.50728099351 Force two-norm initial, final = 0.0493418 1.76251e-13 Force max component initial, final = 0.0401873 1.08442e-13 Final line search alpha, max atom move = 1 1.08442e-13 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5054 | 1.5054 | 1.5054 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 5.86 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.06 Other | | 0.1896 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 166525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166525 -3.5048686 -3.5048686 167.85008 -23.122182 13.697945 512.97448 -3.5048686 0 166600 -3.5051179 -3.5051179 3.1741998 3.7532434 2.080618 3.688738 -3.5051179 0 166700 -3.505118 -3.505118 0.05169729 0.077511401 0.029975034 0.047605436 -3.505118 0 166800 -3.505118 -3.505118 -0.00047273881 -0.00044685168 0.00025312785 -0.0012244926 -3.505118 0 166881 -3.505118 -3.505118 6.505309e-07 9.0629506e-07 -1.5342675e-06 2.5795651e-06 -3.505118 0 Loop time of 1.60039 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50486860393 -3.50511800341 -3.50511800341 Force two-norm initial, final = 0.0462224 1.70262e-08 Force max component initial, final = 0.0378108 3.03108e-09 Final line search alpha, max atom move = 0.5 1.51554e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 7.00 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.04 Other | | 0.1729 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 166881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166881 -3.503012 -3.503012 150.01099 -26.971504 14.458594 462.54587 -3.503012 0 166900 -3.5031975 -3.5031975 -10.973213 0.30058833 -8.5944035 -24.625825 -3.5031975 0 167000 -3.5032127 -3.5032127 1.0720762 0.87472436 1.1834373 1.158067 -3.5032127 0 167100 -3.5032127 -3.5032127 0.011079195 0.0116042 0.010471874 0.011161509 -3.5032127 0 167200 -3.5032127 -3.5032127 7.2180917e-05 0.00010785778 5.0898458e-05 5.7786517e-05 -3.5032127 0 167241 -3.5032127 -3.5032127 -1.9280426e-06 -6.2158707e-06 -1.9638154e-06 2.3955582e-06 -3.5032127 0 Loop time of 1.56576 on 1 procs for 360 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50301199833 -3.50321273205 -3.50321273205 Force two-norm initial, final = 0.0414619 9.60048e-10 Force max component initial, final = 0.0341113 4.5865e-10 Final line search alpha, max atom move = 0.5 2.29325e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083032 | 0.083032 | 0.083032 | 0.0 | 5.30 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.04 Other | | 0.1435 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 167241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167241 -3.5014415 -3.5014415 124.96984 -31.095787 11.332296 394.673 -3.5014415 0 167300 -3.5015888 -3.5015888 -16.95023 -16.3446 -18.696803 -15.809287 -3.5015888 0 167400 -3.50159 -3.50159 0.31269876 -1.3893525 1.2491832 1.0782656 -3.50159 0 167500 -3.50159 -3.50159 0.016174374 0.0070556868 0.033628607 0.0078388286 -3.50159 0 167596 -3.50159 -3.50159 8.862859e-07 0.00011858457 -5.8514073e-05 -5.7411639e-05 -3.50159 0 Loop time of 1.58167 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50144151288 -3.50159004539 -3.50159004539 Force two-norm initial, final = 0.0353806 5.3582e-08 Force max component initial, final = 0.0291198 1.21127e-08 Final line search alpha, max atom move = 0.5 6.05634e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 7.57 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.04 Other | | 0.1552 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 167596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167596 -3.500149 -3.500149 102.95038 -28.301423 10.395056 326.7575 -3.500149 0 167600 -3.5002216 -3.5002216 -90.662045 -96.479443 -76.915637 -98.591054 -3.5002216 0 167700 -3.500252 -3.500252 2.8104576 5.309428 4.211039 -1.0890941 -3.500252 0 167800 -3.5002521 -3.5002521 -0.0067059053 0.04463898 0.2506261 -0.31538279 -3.5002521 0 167900 -3.5002521 -3.5002521 -0.016228374 -0.013857919 0.0030893317 -0.037916535 -3.5002521 0 167926 -3.5002521 -3.5002521 -0.023212771 -0.035644783 -0.02884164 -0.0051518908 -3.5002521 0 Loop time of 1.18099 on 1 procs for 330 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 = -3.50014903305 -3.50025214221 -3.50025214221 Force two-norm initial, final = 0.0292469 3.65398e-06 Force max component initial, final = 0.0241187 2.63204e-06 Final line search alpha, max atom move = 1 2.63204e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97476 | 0.97476 | 0.97476 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 2.95 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.1705 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 167926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167926 -3.4991281 -3.4991281 82.387619 -22.794841 9.3597126 260.59799 -3.4991281 0 168000 -3.499194 -3.499194 -0.50173684 -0.57268613 -0.34953648 -0.5829879 -3.499194 0 168100 -3.499194 -3.499194 -0.0025373392 -0.0032007095 0.0041208446 -0.0085321528 -3.499194 0 168119 -3.499194 -3.499194 -0.00041300746 -0.001908779 -0.00037249971 0.0010422564 -3.499194 0 Loop time of 0.823067 on 1 procs for 193 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49912814575 -3.49919404898 -3.49919404898 Force two-norm initial, final = 0.0232415 4.07381e-07 Force max component initial, final = 0.019242 1.40984e-07 Final line search alpha, max atom move = 1 1.40984e-07 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59036 | 0.59036 | 0.59036 | 0.0 | 71.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064731 | 0.064731 | 0.064731 | 0.0 | 7.86 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.05 Other | | 0.1674 | | | 20.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 168119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168119 -3.4983702 -3.4983702 60.259762 -18.647079 6.2603832 193.16598 -3.4983702 0 168200 -3.498407 -3.498407 -0.3342024 -0.66710247 0.10529151 -0.44079624 -3.498407 0 168300 -3.498407 -3.498407 -0.0053850854 -0.0055962048 -0.0063027394 -0.004256312 -3.498407 0 168400 -3.498407 -3.498407 -2.799278e-05 -3.7800509e-05 -3.7140493e-05 -9.0373386e-06 -3.498407 0 168500 -3.498407 -3.498407 -9.8614685e-08 -1.9238083e-07 -1.0105231e-07 -2.4109148e-09 -3.498407 0 168563 -3.498407 -3.498407 2.9180584e-10 2.6145508e-09 1.9342735e-09 -3.6734068e-09 -3.498407 0 Loop time of 1.4174 on 1 procs for 444 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49837021785 -3.49840702704 -3.49840702704 Force two-norm initial, final = 0.0172145 5.37333e-13 Force max component initial, final = 0.014267 2.71314e-13 Final line search alpha, max atom move = 1 2.71314e-13 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079469 | 0.079469 | 0.079469 | 0.0 | 5.61 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1645 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 168563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168563 -3.4978655 -3.4978655 39.354733 -14.113255 3.7946752 128.38278 -3.4978655 0 168600 -3.4978817 -3.4978817 0.57347671 3.6892059 0.74603729 -2.7148131 -3.4978817 0 168700 -3.497882 -3.497882 -0.034881726 -0.10757646 0.28873183 -0.28580055 -3.497882 0 168800 -3.497882 -3.497882 -0.00065280165 0.00030819424 -0.00079220554 -0.0014743936 -3.497882 0 168900 -3.497882 -3.497882 -0.0002159614 -0.00027583312 -2.0001615e-05 -0.00035204946 -3.497882 0 168919 -3.497882 -3.497882 1.73164e-07 -9.9521444e-08 -1.7637099e-06 2.3827233e-06 -3.497882 0 Loop time of 1.34982 on 1 procs for 356 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49786548654 -3.49788195215 -3.49788195215 Force two-norm initial, final = 0.0114284 3.05626e-09 Force max component initial, final = 0.00948425 6.96202e-10 Final line search alpha, max atom move = 0.5 3.48101e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064877 | 0.064877 | 0.064877 | 0.0 | 4.81 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1481 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 168919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168919 -3.4976083 -3.4976083 23.461496 -2.6547188 4.7583382 68.280869 -3.4976083 0 169000 -3.4976128 -3.4976128 0.21163936 -0.31514321 0.20902271 0.74103859 -3.4976128 0 169092 -3.4976128 -3.4976128 -0.0027726158 -0.0023701354 -0.0092994273 0.0033517154 -3.4976128 0 Loop time of 0.864312 on 1 procs for 173 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49760827357 -3.49761279438 -3.49761279438 Force two-norm initial, final = 0.00599772 8.54228e-07 Force max component initial, final = 0.00504496 6.87144e-07 Final line search alpha, max atom move = 1 6.87144e-07 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78139 | 0.78139 | 0.78139 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 2.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.05 Other | | 0.05748 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 169092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169092 -3.4975975 -3.4975975 0.074677981 -1.8415407 -0.21784416 2.2834188 -3.4975975 0 169100 -3.4975975 -3.4975975 0.088835134 -0.093803087 -0.049617871 0.40992636 -3.4975975 0 169200 -3.4975975 -3.4975975 0.0037779558 0.004786897 0.0065180163 2.8954029e-05 -3.4975975 0 169219 -3.4975975 -3.4975975 0.00020418938 0.0063831886 -0.0071132202 0.0013425997 -3.4975975 0 Loop time of 0.598483 on 1 procs for 127 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 = -3.497597482 -3.49759749467 -3.49759749467 Force two-norm initial, final = 0.000288585 7.41253e-07 Force max component initial, final = 0.000168726 5.25608e-07 Final line search alpha, max atom move = 1 5.25608e-07 Iterations, force evaluations = 127 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43644 | 0.43644 | 0.43644 | 0.0 | 72.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052713 | 0.052713 | 0.052713 | 0.0 | 8.81 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.05 Other | | 0.1089 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 169219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169219 -3.4978311 -3.4978311 -16.970843 6.0806096 -1.846769 -55.14637 -3.4978311 0 169300 -3.4978343 -3.4978343 -0.2167981 -0.37886715 -0.14359469 -0.12793247 -3.4978343 0 169400 -3.4978343 -3.4978343 -0.00033036376 -0.0011933398 0.0010719901 -0.00086974168 -3.4978343 0 169500 -3.4978343 -3.4978343 7.8036319e-05 -8.2804429e-05 0.00036323467 -4.6321289e-05 -3.4978343 0 169600 -3.4978343 -3.4978343 2.140717e-07 3.6964367e-07 5.3545362e-08 2.1902607e-07 -3.4978343 0 169700 -3.4978343 -3.4978343 -3.1447125e-08 2.1278578e-08 -7.6907841e-08 -3.8712113e-08 -3.4978343 0 169731 -3.4978343 -3.4978343 5.6307771e-09 1.1506127e-09 9.4439657e-09 6.297753e-09 -3.4978343 0 Loop time of 2.23268 on 1 procs for 512 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49783109275 -3.49783431562 -3.49783431562 Force two-norm initial, final = 0.00491061 8.70894e-13 Force max component initial, final = 0.00407486 6.9779e-13 Final line search alpha, max atom move = 1 6.9779e-13 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 78.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15726 | 0.15726 | 0.15726 | 0.0 | 7.04 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.06 Other | | 0.3112 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 169731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169731 -3.4983119 -3.4983119 -34.028581 13.417637 -2.4445247 -113.05886 -3.4983119 0 169800 -3.4983257 -3.4983257 -0.53705364 -0.57067088 -0.29218998 -0.74830006 -3.4983257 0 169900 -3.4983257 -3.4983257 -0.0001916198 0.00058835349 7.6927037e-05 -0.0012401399 -3.4983257 0 170000 -3.4983257 -3.4983257 -2.7745253e-07 1.4531997e-06 -2.388837e-06 1.0327972e-07 -3.4983257 0 170100 -3.4983257 -3.4983257 -2.2819898e-08 -2.3889371e-08 -1.9910636e-08 -2.4659686e-08 -3.4983257 0 170181 -3.4983257 -3.4983257 4.5778387e-10 3.3660288e-10 2.4667119e-10 7.9007754e-10 -3.4983257 0 Loop time of 1.92435 on 1 procs for 450 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 = -3.4983118968 -3.49832566503 -3.49832566503 Force two-norm initial, final = 0.0100683 9.50309e-14 Force max component initial, final = 0.00835357 5.83765e-14 Final line search alpha, max atom move = 1 5.83765e-14 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 81.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 5.63 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.2483 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 170181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170181 -3.4990455 -3.4990455 -53.911953 14.588171 -5.6779359 -170.64609 -3.4990455 0 170200 -3.4990756 -3.4990756 -8.2139062 -32.418808 7.6030638 0.17402597 -3.4990756 0 170300 -3.4990774 -3.4990774 -0.18535519 -0.19323007 -0.13743879 -0.22539671 -3.4990774 0 170400 -3.4990774 -3.4990774 -0.0097293652 -0.014118408 -0.010934556 -0.0041351317 -3.4990774 0 170500 -3.4990774 -3.4990774 -0.00049860402 -0.00012327903 -0.00071177112 -0.00066076191 -3.4990774 0 170536 -3.4990774 -3.4990774 4.5329638e-07 1.8041995e-05 -5.4679759e-06 -1.121413e-05 -3.4990774 0 Loop time of 1.11688 on 1 procs for 355 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4990455203 -3.49907739737 -3.49907739737 Force two-norm initial, final = 0.0151635 4.31487e-09 Force max component initial, final = 0.0126068 1.33259e-09 Final line search alpha, max atom move = 0.5 6.66297e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93503 | 0.93503 | 0.93503 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 4.17 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.016185 | 0.016185 | 0.016185 | 0.0 | 1.45 Other | | 0.1189 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 170536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170536 -3.5000409 -3.5000409 -71.702184 19.229075 -8.1829028 -226.15273 -3.5000409 0 170600 -3.500098 -3.500098 -0.064985084 -0.19797864 -0.54267131 0.54569469 -3.500098 0 170700 -3.5000981 -3.5000981 0.0045570846 0.021721918 -0.022648358 0.014597694 -3.5000981 0 170760 -3.5000981 -3.5000981 -0.00019589741 0.0035809116 -0.0066350532 0.0024664494 -3.5000981 0 Loop time of 0.462305 on 1 procs for 224 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50004089163 -3.50009807219 -3.50009807219 Force two-norm initial, final = 0.0201246 6.19564e-07 Force max component initial, final = 0.0167041 4.89956e-07 Final line search alpha, max atom move = 1 4.89956e-07 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3788 | 0.3788 | 0.3788 | 0.0 | 81.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 5.48 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.09 Other | | 0.05765 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 170760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170760 -3.5013066 -3.5013066 -88.869177 22.192138 -8.9361878 -279.86348 -3.5013066 0 170800 -3.5013948 -3.5013948 -8.524184 -8.1166859 -14.576108 -2.8797586 -3.5013948 0 170900 -3.5013961 -3.5013961 -0.12600035 -0.45030461 0.2954642 -0.22316065 -3.5013961 0 171000 -3.5013961 -3.5013961 -0.0011398858 -0.0013740222 -0.00028616998 -0.0017594651 -3.5013961 0 171062 -3.5013961 -3.5013961 -8.8283672e-06 9.2626611e-06 -7.2878934e-05 3.7131171e-05 -3.5013961 0 Loop time of 0.794499 on 1 procs for 302 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50130660834 -3.50139610011 -3.50139610011 Force two-norm initial, final = 0.0249395 6.32421e-09 Force max component initial, final = 0.0206655 5.37983e-09 Final line search alpha, max atom move = 1 5.37983e-09 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68448 | 0.68448 | 0.68448 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031161 | 0.031161 | 0.031161 | 0.0 | 3.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.07811 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 171062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171062 -3.50285 -3.50285 -106.74314 22.7889 -11.507532 -331.51079 -3.50285 0 171100 -3.5029759 -3.5029759 -3.4709018 -1.1051838 -2.5645204 -6.7430013 -3.5029759 0 171200 -3.5029782 -3.5029782 -0.22329478 1.0093425 -1.2746907 -0.40453614 -3.5029782 0 171300 -3.5029782 -3.5029782 -0.0020827165 -0.0094874148 -0.006433699 0.0096729645 -3.5029782 0 171400 -3.5029782 -3.5029782 -1.8702616e-05 -6.2129036e-05 6.7308133e-05 -6.1286945e-05 -3.5029782 0 171424 -3.5029782 -3.5029782 -1.8036659e-07 -3.7882434e-06 5.7259193e-06 -2.4787756e-06 -3.5029782 0 Loop time of 1.24005 on 1 procs for 362 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50284996939 -3.50297819486 -3.50297819486 Force two-norm initial, final = 0.0295859 2.18768e-09 Force max component initial, final = 0.0244709 5.16608e-10 Final line search alpha, max atom move = 0.5 2.58304e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0602 | 1.0602 | 1.0602 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05579 | 0.05579 | 0.05579 | 0.0 | 4.50 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.05 Other | | 0.1231 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 171424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171424 -3.5046731 -3.5046731 -123.30315 21.71419 -13.357685 -378.26594 -3.5046731 0 171500 -3.5048436 -3.5048436 4.5458189 10.70476 1.0966805 1.8360163 -3.5048436 0 171600 -3.5048439 -3.5048439 0.12804761 -0.31502067 0.73162141 -0.032457919 -3.5048439 0 171700 -3.5048439 -3.5048439 -0.027405053 0.0088959831 -0.10342959 0.012318446 -3.5048439 0 171800 -3.5048439 -3.5048439 -0.00060188672 0.0006434153 -0.0018812409 -0.0005678346 -3.5048439 0 171826 -3.5048439 -3.5048439 -0.00065758533 -0.0014164672 -0.00085944542 0.00030315661 -3.5048439 0 Loop time of 1.26395 on 1 procs for 402 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50467314315 -3.50484393103 -3.50484393103 Force two-norm initial, final = 0.033838 1.37218e-07 Force max component initial, final = 0.0279108 1.0446e-07 Final line search alpha, max atom move = 1 1.0446e-07 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 81.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090909 | 0.090909 | 0.090909 | 0.0 | 7.19 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.14 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 171826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171826 -3.5067576 -3.5067576 -139.31494 18.137218 -11.855302 -424.22672 -3.5067576 0 171900 -3.5069716 -3.5069716 -0.21408013 -6.5874255 3.6433295 2.3018556 -3.5069716 0 172000 -3.5069717 -3.5069717 -0.017066503 0.0090396356 -0.01503343 -0.045205715 -3.5069717 0 172100 -3.5069717 -3.5069717 -5.2966275e-05 -0.00012682266 5.1474011e-05 -8.3550173e-05 -3.5069717 0 172193 -3.5069717 -3.5069717 3.1307212e-08 3.2919205e-07 -7.6998807e-08 -1.5827161e-07 -3.5069717 0 Loop time of 1.54179 on 1 procs for 367 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50675758669 -3.50697171493 -3.50697171493 Force two-norm initial, final = 0.0378527 4.17816e-10 Force max component initial, final = 0.0312875 1.0716e-10 Final line search alpha, max atom move = 0.5 5.35799e-11 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 80.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 8.18 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.1674 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 172193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172193 -3.5090534 -3.5090534 -146.35882 12.330404 -9.6723865 -441.73449 -3.5090534 0 172200 -3.5092453 -3.5092453 16.112817 18.774561 -84.263292 113.82718 -3.5092453 0 172300 -3.5092969 -3.5092969 -0.80705695 -1.1355794 -1.2129427 -0.072648711 -3.5092969 0 172400 -3.5092969 -3.5092969 -0.01559594 -0.019080067 -0.015544487 -0.012163267 -3.5092969 0 172500 -3.5092969 -3.5092969 -0.0013519494 -0.0015716692 -0.0008701416 -0.0016140375 -3.5092969 0 172549 -3.5092969 -3.5092969 -7.2786695e-09 -6.5052737e-07 4.5193187e-07 1.7675948e-07 -3.5092969 0 Loop time of 1.11497 on 1 procs for 356 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50905337026 -3.50929691333 -3.50929691333 Force two-norm initial, final = 0.0397683 4.87495e-09 Force max component initial, final = 0.0325621 1.18755e-09 Final line search alpha, max atom move = 0.5 5.93775e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9169 | 0.9169 | 0.9169 | 0.0 | 82.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051459 | 0.051459 | 0.051459 | 0.0 | 4.62 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.1458 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 172549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172549 -3.5114444 -3.5114444 -148.41688 3.1594452 -5.0168326 -443.39325 -3.5114444 0 172600 -3.5116943 -3.5116943 -14.066819 -9.7335274 -15.467345 -16.999584 -3.5116943 0 172700 -3.511695 -3.511695 0.0028264581 -0.097304573 0.033524529 0.072259419 -3.511695 0 172800 -3.511695 -3.511695 6.3805233e-06 0.00077793483 -0.00025712741 -0.00050166585 -3.511695 0 172900 -3.511695 -3.511695 1.0090897e-06 5.8512917e-07 8.2265008e-07 1.6194899e-06 -3.511695 0 172905 -3.511695 -3.511695 -1.307622e-08 -2.5816875e-08 2.6860721e-09 -1.6097855e-08 -3.511695 0 Loop time of 0.848919 on 1 procs for 356 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51144437305 -3.5116950058 -3.5116950058 Force two-norm initial, final = 0.0400886 4.21789e-11 Force max component initial, final = 0.0326672 8.65499e-12 Final line search alpha, max atom move = 0.5 4.3275e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68868 | 0.68868 | 0.68868 | 0.0 | 81.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 4.46 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.1215 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 172905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172905 -3.5137402 -3.5137402 -140.08928 -10.988125 1.9827401 -411.26245 -3.5137402 0 173000 -3.5139576 -3.5139576 0.21165223 0.46374673 0.12692819 0.044281764 -3.5139576 0 173100 -3.5139576 -3.5139576 0.00043718313 0.00083046752 -0.00070229873 0.0011833806 -3.5139576 0 173128 -3.5139576 -3.5139576 0.00050338294 0.0013838918 3.2790446e-05 9.3466549e-05 -3.5139576 0 Loop time of 0.861804 on 1 procs for 223 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51374023834 -3.51395763192 -3.51395763192 Force two-norm initial, final = 0.0373492 1.18128e-07 Force max component initial, final = 0.0302841 1.01846e-07 Final line search alpha, max atom move = 1 1.01846e-07 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7169 | 0.7169 | 0.7169 | 0.0 | 83.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 4.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.016063 | 0.016063 | 0.016063 | 0.0 | 1.86 Other | | 0.08954 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 173128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173128 -3.5156478 -3.5156478 -113.97933 -28.760797 16.93417 -330.11136 -3.5156478 0 173200 -3.5157871 -3.5157871 -8.200248 -8.5374306 -10.282549 -5.7807647 -3.5157871 0 173300 -3.5157879 -3.5157879 0.30167846 0.13363781 0.31681706 0.45458052 -3.5157879 0 173400 -3.5157879 -3.5157879 -0.010545144 -0.011506425 -0.026097735 0.0059687273 -3.5157879 0 173482 -3.5157879 -3.5157879 -5.3847322e-05 -2.6228166e-05 -0.00012157994 -1.3733857e-05 -3.5157879 0 Loop time of 0.926679 on 1 procs for 354 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51564778152 -3.51578789418 -3.51578789418 Force two-norm initial, final = 0.0302324 6.36867e-08 Force max component initial, final = 0.024297 1.60804e-08 Final line search alpha, max atom move = 0.5 8.04021e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78377 | 0.78377 | 0.78377 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041051 | 0.041051 | 0.041051 | 0.0 | 4.43 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.101 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 173482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173482 -3.5168267 -3.5168267 -69.598897 -46.079765 34.029083 -196.74601 -3.5168267 0 173500 -3.5168721 -3.5168721 -43.59207 -48.465634 -28.935629 -53.374947 -3.5168721 0 173600 -3.5168757 -3.5168757 0.047093239 -0.021700068 0.1396966 0.023283187 -3.5168757 0 173700 -3.5168757 -3.5168757 0.00014208547 -0.0055973776 -0.00052223637 0.0065458704 -3.5168757 0 173800 -3.5168757 -3.5168757 0.00043697212 0.00046506468 0.0013452955 -0.00049944385 -3.5168757 0 173838 -3.5168757 -3.5168757 2.6699204e-07 1.4108616e-05 -8.334447e-06 -4.9731929e-06 -3.5168757 0 Loop time of 0.954887 on 1 procs for 356 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51682671468 -3.51687569849 -3.51687569849 Force two-norm initial, final = 0.018541 1.16942e-08 Force max component initial, final = 0.0144758 2.96145e-09 Final line search alpha, max atom move = 0.5 1.48073e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77873 | 0.77873 | 0.77873 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049797 | 0.049797 | 0.049797 | 0.0 | 5.21 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.1254 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 173838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173838 -3.5170434 -3.5170434 -14.458205 -63.922105 51.857242 -31.309753 -3.5170434 0 173900 -3.517045 -3.517045 0.3330627 0.17552357 0.46757052 0.35609402 -3.517045 0 174000 -3.517045 -3.517045 -0.00015191725 -0.00017612001 -6.1231049e-05 -0.00021840068 -3.517045 0 174015 -3.517045 -3.517045 -0.00021812386 -0.00023314229 -0.00035110456 -7.012473e-05 -3.517045 0 Loop time of 0.500284 on 1 procs for 177 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5170434007 -3.51704495253 -3.51704495253 Force two-norm initial, final = 0.00667994 3.23279e-08 Force max component initial, final = 0.00470216 2.58236e-08 Final line search alpha, max atom move = 1 2.58236e-08 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43223 | 0.43223 | 0.43223 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 4.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.07 Other | | 0.04635 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 174015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174015 -3.5163392 -3.5163392 45.742163 -68.44528 68.097025 137.57474 -3.5163392 0 174100 -3.5163616 -3.5163616 0.020607794 0.090732961 0.041754893 -0.070664471 -3.5163616 0 174200 -3.5163616 -3.5163616 0.0013672856 0.0026252573 0.00079340438 0.00068319511 -3.5163616 0 174300 -3.5163616 -3.5163616 2.7491529e-06 -1.5967723e-05 5.1307434e-06 1.9084438e-05 -3.5163616 0 174383 -3.5163616 -3.5163616 -1.2121664e-08 -1.5496015e-08 -9.1626484e-09 -1.1706328e-08 -3.5163616 0 Loop time of 0.908735 on 1 procs for 368 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51633915354 -3.51636156139 -3.51636156139 Force two-norm initial, final = 0.0144751 1.43701e-11 Force max component initial, final = 0.0101197 3.50937e-12 Final line search alpha, max atom move = 0.5 1.75468e-12 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74439 | 0.74439 | 0.74439 | 0.0 | 81.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047374 | 0.047374 | 0.047374 | 0.0 | 5.21 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.1163 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 174383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174383 -3.5150074 -3.5150074 87.991759 -73.230219 76.552666 260.65283 -3.5150074 0 174400 -3.5150783 -3.5150783 -40.834559 -32.36153 -43.404126 -46.738019 -3.5150783 0 174500 -3.5150833 -3.5150833 -0.020477016 0.041832598 0.003552021 -0.10681567 -3.5150833 0 174600 -3.5150833 -3.5150833 -0.0042868418 -0.0012381214 -0.0060951598 -0.0055272442 -3.5150833 0 174700 -3.5150833 -3.5150833 -2.3115472e-06 -6.8116046e-06 -1.0642722e-06 9.4123533e-07 -3.5150833 0 174720 -3.5150833 -3.5150833 2.9177536e-06 4.5110924e-06 1.5370264e-06 2.7051419e-06 -3.5150833 0 Loop time of 0.975971 on 1 procs for 337 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51500740786 -3.5150833488 -3.5150833488 Force two-norm initial, final = 0.025165 4.10659e-10 Force max component initial, final = 0.0191755 3.32012e-10 Final line search alpha, max atom move = 1 3.32012e-10 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78303 | 0.78303 | 0.78303 | 0.0 | 80.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080984 | 0.080984 | 0.080984 | 0.0 | 8.30 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.111 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 174720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174720 -3.5137393 -3.5137393 91.482608 19.394103 -5.0209236 260.07464 -3.5137393 0 174800 -3.5138121 -3.5138121 2.3771407 0.21417003 3.5317549 3.3854972 -3.5138121 0 174900 -3.5138125 -3.5138125 0.38083966 -0.17010196 0.18812581 1.1244951 -3.5138125 0 175000 -3.5138125 -3.5138125 0.076816753 -0.058848291 0.082794002 0.20650455 -3.5138125 0 175100 -3.5138125 -3.5138125 0.016029846 0.031995162 -0.003860633 0.019955008 -3.5138125 0 175124 -3.5138125 -3.5138125 9.2586482e-05 -1.0019613e-05 1.5323219e-05 0.00027245584 -3.5138125 0 Loop time of 1.11578 on 1 procs for 404 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51373929983 -3.51381254078 -3.51381254078 Force two-norm initial, final = 0.0238142 3.36099e-08 Force max component initial, final = 0.0191376 2.00478e-08 Final line search alpha, max atom move = 0.5 1.00239e-08 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92252 | 0.92252 | 0.92252 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 4.10 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.1464 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 175124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175124 -3.5119915 -3.5119915 122.60463 -59.635596 66.120797 361.32869 -3.5119915 0 175200 -3.512127 -3.512127 -1.6378917 -1.3578784 0.19549757 -3.7512943 -3.512127 0 175300 -3.5121272 -3.5121272 -0.63244753 -0.4500352 -0.73907486 -0.70823252 -3.5121272 0 175400 -3.5121272 -3.5121272 -0.10110158 -0.12374647 -0.077142601 -0.10241566 -3.5121272 0 175479 -3.5121272 -3.5121272 0.00013950192 0.0012760846 -0.00051827423 -0.00033930458 -3.5121272 0 Loop time of 0.925456 on 1 procs for 355 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5119914701 -3.5121272448 -3.5121272448 Force two-norm initial, final = 0.0335783 6.07907e-07 Force max component initial, final = 0.0265953 1.10434e-07 Final line search alpha, max atom move = 0.5 5.52172e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79685 | 0.79685 | 0.79685 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03686 | 0.03686 | 0.03686 | 0.0 | 3.98 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.07 Other | | 0.09097 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 175479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175479 -3.510326 -3.510326 123.40795 -54.00431 59.885395 364.34277 -3.510326 0 175500 -3.5104544 -3.5104544 69.265549 83.746173 57.035932 67.014542 -3.5104544 0 175600 -3.5104615 -3.5104615 -0.3111154 -1.0750486 0.38457652 -0.24287408 -3.5104615 0 175700 -3.5104615 -3.5104615 -0.08508568 -0.061212039 0.027306595 -0.2213516 -3.5104615 0 175800 -3.5104615 -3.5104615 0.0003467763 0.00087142294 0.0038027114 -0.0036338054 -3.5104615 0 175834 -3.5104615 -3.5104615 7.4439021e-06 0.00023634805 -0.00015127613 -6.2740219e-05 -3.5104615 0 Loop time of 1.44941 on 1 procs for 355 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51032601717 -3.51046149239 -3.51046149239 Force two-norm initial, final = 0.0335842 1.17989e-07 Force max component initial, final = 0.0268264 3.23479e-08 Final line search alpha, max atom move = 0.5 1.61739e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055043 | 0.055043 | 0.055043 | 0.0 | 3.80 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.05 Other | | 0.2209 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 175834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175834 -3.5088402 -3.5088402 111.33223 -49.235544 51.246561 331.98568 -3.5088402 0 175900 -3.5089521 -3.5089521 -3.8060676 -5.1138009 -2.1836978 -4.1207042 -3.5089521 0 176000 -3.5089522 -3.5089522 -0.023191186 -0.010178725 -0.046474718 -0.012920115 -3.5089522 0 176100 -3.5089522 -3.5089522 -2.8773824e-05 -5.9401935e-05 0.00020462812 -0.00023154766 -3.5089522 0 176161 -3.5089522 -3.5089522 -2.6323367e-07 -2.0568577e-06 6.7531164e-09 1.2604036e-06 -3.5089522 0 Loop time of 0.934336 on 1 procs for 327 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50884023925 -3.50895215999 -3.50895215999 Force two-norm initial, final = 0.0305218 3.16143e-10 Force max component initial, final = 0.0244528 1.51563e-10 Final line search alpha, max atom move = 0.5 7.57817e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77313 | 0.77313 | 0.77313 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 3.71 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.1258 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 176161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176161 -3.5075896 -3.5075896 96.043015 -38.137907 42.433211 283.83374 -3.5075896 0 176200 -3.5076691 -3.5076691 -9.5602636 -5.6701199 -8.69118 -14.319491 -3.5076691 0 176300 -3.5076712 -3.5076712 -2.3166484 -0.022291796 -2.9545504 -3.973103 -3.5076712 0 176400 -3.5076713 -3.5076713 -0.55098182 -0.8166893 -0.35698867 -0.4792675 -3.5076713 0 176500 -3.5076713 -3.5076713 -0.067625797 -0.10720633 -0.015975375 -0.079695685 -3.5076713 0 176600 -3.5076713 -3.5076713 -0.0014040058 -0.0016437008 -0.0010773947 -0.001490922 -3.5076713 0 176700 -3.5076713 -3.5076713 4.070041e-06 1.1566137e-06 4.6144345e-06 6.4390748e-06 -3.5076713 0 176800 -3.5076713 -3.5076713 -1.2830909e-09 1.7971452e-08 -2.6955644e-08 5.1349187e-09 -3.5076713 0 176893 -3.5076713 -3.5076713 9.0094836e-10 2.1208702e-09 1.2586282e-09 -6.7665335e-10 -3.5076713 0 Loop time of 2.16421 on 1 procs for 732 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50758958666 -3.50767132222 -3.50767132222 Force two-norm initial, final = 0.0259674 2.026e-13 Force max component initial, final = 0.020913 1.56321e-13 Final line search alpha, max atom move = 1 1.56321e-13 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7772 | 1.7772 | 1.7772 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 6.21 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.02 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.08 Other | | 0.2505 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 176893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176893 -3.5066041 -3.5066041 75.032044 -32.020621 32.251647 224.86511 -3.5066041 0 176900 -3.506643 -3.506643 -65.739933 -58.367341 -133.33249 -5.5199667 -3.506643 0 177000 -3.5066558 -3.5066558 -0.21851324 -0.19214408 -0.24646268 -0.21693296 -3.5066558 0 177100 -3.5066558 -3.5066558 -0.0019302533 -0.0017087953 -0.002256191 -0.0018257735 -3.5066558 0 177200 -3.5066558 -3.5066558 -3.4553689e-05 -2.6553117e-05 -6.8199735e-05 -8.9082146e-06 -3.5066558 0 177256 -3.5066558 -3.5066558 1.0666012e-08 -1.1820913e-08 5.9106961e-08 -1.5288011e-08 -3.5066558 0 Loop time of 0.828374 on 1 procs for 363 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5066040941 -3.50665582754 -3.50665582754 Force two-norm initial, final = 0.0205375 5.18277e-11 Force max component initial, final = 0.0165731 1.40487e-11 Final line search alpha, max atom move = 0.5 7.02435e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68347 | 0.68347 | 0.68347 | 0.0 | 82.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038672 | 0.038672 | 0.038672 | 0.0 | 4.67 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.08 Other | | 0.1054 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 177256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177256 -3.5058932 -3.5058932 54.015803 -24.594869 23.27085 163.37143 -3.5058932 0 177300 -3.5059205 -3.5059205 2.6939006 2.2563466 -2.5486573 8.3740124 -3.5059205 0 177400 -3.5059206 -3.5059206 -0.38548362 -0.46962654 -0.24437842 -0.44244592 -3.5059206 0 177500 -3.5059206 -3.5059206 0.0016803091 0.0011372208 0.0025943263 0.0013093804 -3.5059206 0 177600 -3.5059206 -3.5059206 -2.618369e-06 -3.9861352e-06 -8.6665916e-06 4.7976199e-06 -3.5059206 0 177700 -3.5059206 -3.5059206 2.6930608e-07 -6.0706967e-08 8.2693488e-07 4.1690327e-08 -3.5059206 0 177800 -3.5059206 -3.5059206 2.443289e-09 1.2518905e-09 4.1554345e-09 1.9225419e-09 -3.5059206 0 177801 -3.5059206 -3.5059206 -8.5278126e-10 -1.2521752e-09 -5.4685634e-10 -7.5931226e-10 -3.5059206 0 Loop time of 2.63516 on 1 procs for 545 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50589323695 -3.50592063425 -3.50592063425 Force two-norm initial, final = 0.0148736 2.0402e-13 Force max component initial, final = 0.0120437 9.23285e-14 Final line search alpha, max atom move = 1 9.23285e-14 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1747 | 2.1747 | 2.1747 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 5.73 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.02 Modify | 0.013639 | 0.013639 | 0.013639 | 0.0 | 0.52 Other | | 0.2953 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 177801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177801 -3.5054631 -3.5054631 32.294779 -13.441094 13.054994 97.270438 -3.5054631 0 177900 -3.5054732 -3.5054732 0.18700875 0.18623012 0.6837702 -0.30897408 -3.5054732 0 178000 -3.5054732 -3.5054732 4.8611414e-05 -9.4690685e-05 7.5877622e-05 0.00016464731 -3.5054732 0 178100 -3.5054732 -3.5054732 2.56854e-06 8.3602178e-06 2.1108773e-06 -2.765475e-06 -3.5054732 0 178197 -3.5054732 -3.5054732 -9.9820541e-09 -7.8800411e-09 -7.3895519e-09 -1.4676569e-08 -3.5054732 0 Loop time of 1.86093 on 1 procs for 396 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50546309344 -3.50547318479 -3.50547318479 Force two-norm initial, final = 0.00887975 1.48184e-12 Force max component initial, final = 0.007172 1.08214e-12 Final line search alpha, max atom move = 1 1.08214e-12 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 81.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 5.69 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.2296 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 178197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178197 -3.5053132 -3.5053132 10.433286 -6.1639466 4.4730249 32.990781 -3.5053132 0 178200 -3.5053141 -3.5053141 -0.44848116 3.9800072 -14.499331 9.1738806 -3.5053141 0 178300 -3.5053145 -3.5053145 -0.049414378 -0.026014769 -0.19120888 0.068980516 -3.5053145 0 178400 -3.5053145 -3.5053145 4.7865799e-05 9.5566217e-05 -0.00016218923 0.00021022041 -3.5053145 0 178500 -3.5053145 -3.5053145 2.70497e-06 3.4496225e-06 1.6196605e-06 3.045627e-06 -3.5053145 0 178552 -3.5053145 -3.5053145 8.60761e-11 -2.815062e-10 2.7258473e-09 -2.1861128e-09 -3.5053145 0 Loop time of 1.08985 on 1 procs for 355 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50531321707 -3.5053144829 -3.5053144829 Force two-norm initial, final = 0.00306673 1.07456e-12 Force max component initial, final = 0.00243275 2.29991e-13 Final line search alpha, max atom move = 0.5 1.14995e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86163 | 0.86163 | 0.86163 | 0.0 | 79.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049503 | 0.049503 | 0.049503 | 0.0 | 4.54 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.08 Other | | 0.1776 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 178552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178552 -3.5054432 -3.5054432 -9.0334669 3.6407164 -3.8561527 -26.884964 -3.5054432 0 178600 -3.505444 -3.505444 0.024201279 0.063883899 0.23099152 -0.22227158 -3.505444 0 178700 -3.505444 -3.505444 -0.00093115852 -0.0029356974 -0.001312981 0.0014552029 -3.505444 0 178800 -3.505444 -3.505444 -2.6389637e-05 -1.630603e-05 -4.3886223e-05 -1.8976658e-05 -3.505444 0 178900 -3.505444 -3.505444 -3.7527693e-07 -2.3902993e-07 -5.6020706e-07 -3.2659381e-07 -3.505444 0 178907 -3.505444 -3.505444 1.8271161e-09 -4.3085498e-09 4.1998599e-08 -3.2208701e-08 -3.505444 0 Loop time of 1.10007 on 1 procs for 355 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50544320023 -3.50544399297 -3.50544399297 Force two-norm initial, final = 0.00244265 8.3669e-12 Force max component initial, final = 0.00198258 3.09702e-12 Final line search alpha, max atom move = 0.5 1.54851e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89238 | 0.89238 | 0.89238 | 0.0 | 81.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080751 | 0.080751 | 0.080751 | 0.0 | 7.34 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.126 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 178907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178907 -3.5058529 -3.5058529 -28.294468 14.042402 -11.909116 -87.016691 -3.5058529 0 179000 -3.5058613 -3.5058613 0.0369034 0.055467107 0.07635362 -0.021110528 -3.5058613 0 179100 -3.5058613 -3.5058613 -0.00033983818 -0.00035496194 0.0004242944 -0.001088847 -3.5058613 0 179175 -3.5058613 -3.5058613 3.0206621e-06 3.2937168e-05 7.19467e-06 -3.1069852e-05 -3.5058613 0 Loop time of 1.14506 on 1 procs for 268 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50585292996 -3.50586128619 -3.50586128619 Force two-norm initial, final = 0.00792912 5.42129e-09 Force max component initial, final = 0.00641668 2.42854e-09 Final line search alpha, max atom move = 1 2.42854e-09 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91846 | 0.91846 | 0.91846 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 8.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.1255 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 179175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179175 -3.5065413 -3.5065413 -47.945153 21.324337 -19.987833 -145.17196 -3.5065413 0 179200 -3.5065638 -3.5065638 -4.264125 6.9792212 7.4687659 -27.240362 -3.5065638 0 179300 -3.5065649 -3.5065649 0.095628006 0.088576928 0.51689464 -0.31858755 -3.5065649 0 179400 -3.5065649 -3.5065649 0.00081530036 0.00026014766 0.00048918368 0.0016965697 -3.5065649 0 179500 -3.5065649 -3.5065649 -1.3976315e-05 -4.174291e-05 -0.00010234616 0.00010216012 -3.5065649 0 179530 -3.5065649 -3.5065649 1.277824e-08 5.6808107e-07 -2.4439388e-07 -2.8535246e-07 -3.5065649 0 Loop time of 0.823801 on 1 procs for 355 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50654128351 -3.506564919 -3.506564919 Force two-norm initial, final = 0.0132074 2.75729e-10 Force max component initial, final = 0.0107041 5.7039e-11 Final line search alpha, max atom move = 0.5 2.85195e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66102 | 0.66102 | 0.66102 | 0.0 | 80.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042402 | 0.042402 | 0.042402 | 0.0 | 5.15 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.1193 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 179530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179530 -3.5075045 -3.5075045 -66.142423 26.934236 -27.12882 -198.23268 -3.5075045 0 179600 -3.5075499 -3.5075499 -2.9807 -2.4975362 -3.5656295 -2.8789344 -3.5075499 0 179700 -3.5075499 -3.5075499 0.0058925426 0.0075786026 0.07502964 -0.064930615 -3.5075499 0 179800 -3.5075499 -3.5075499 0.0007716938 0.00064143892 0.00095538727 0.0007182552 -3.5075499 0 179885 -3.5075499 -3.5075499 9.4916231e-08 9.0806114e-06 -4.6293404e-06 -4.1665223e-06 -3.5075499 0 Loop time of 0.775137 on 1 procs for 355 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50750447529 -3.50754989127 -3.50754989127 Force two-norm initial, final = 0.0180721 2.37352e-09 Force max component initial, final = 0.014614 6.69258e-10 Final line search alpha, max atom move = 0.5 3.34629e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63978 | 0.63978 | 0.63978 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034749 | 0.034749 | 0.034749 | 0.0 | 4.48 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.08 Other | | 0.09981 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 179885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179885 -3.5087314 -3.5087314 -81.924412 34.624305 -33.842289 -246.55525 -3.5087314 0 179900 -3.5087972 -3.5087972 9.1325478 -0.26491933 4.4809202 23.181643 -3.5087972 0 180000 -3.5088031 -3.5088031 0.29306075 0.40512529 0.81388188 -0.33982494 -3.5088031 0 180100 -3.5088031 -3.5088031 -0.052742657 -0.13664292 -0.082675178 0.061090126 -3.5088031 0 180200 -3.5088031 -3.5088031 0.0026398442 0.0072238573 0.0040824354 -0.0033867602 -3.5088031 0 180232 -3.5088031 -3.5088031 -0.0041918036 0.0012479124 -0.0028688808 -0.010954442 -3.5088031 0 Loop time of 1.16608 on 1 procs for 347 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50873140385 -3.50880313506 -3.50880313506 Force two-norm initial, final = 0.0225267 8.97735e-07 Force max component initial, final = 0.0181722 8.07411e-07 Final line search alpha, max atom move = 1 8.07411e-07 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89634 | 0.89634 | 0.89634 | 0.0 | 76.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05999 | 0.05999 | 0.05999 | 0.0 | 5.14 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.2088 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 180232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180232 -3.5101918 -3.5101918 -96.425746 41.784793 -43.216447 -287.84559 -3.5101918 0 180300 -3.5102909 -3.5102909 1.2793431 -1.7245407 2.8984326 2.6641375 -3.5102909 0 180400 -3.5102911 -3.5102911 0.37301206 -0.008624648 0.89870777 0.22895305 -3.5102911 0 180500 -3.5102911 -3.5102911 -0.017421476 -0.0056828683 0.005444118 -0.052025679 -3.5102911 0 180600 -3.5102911 -3.5102911 -0.0037239268 -0.004455217 -0.009101216 0.0023846528 -3.5102911 0 180700 -3.5102911 -3.5102911 -4.0079001e-05 -4.0839411e-05 -8.3845053e-05 4.4474616e-06 -3.5102911 0 180800 -3.5102911 -3.5102911 -1.2949786e-06 -3.3403699e-06 -3.2132713e-07 -2.2323862e-07 -3.5102911 0 180900 -3.5102911 -3.5102911 -5.1728503e-09 -7.0917855e-09 -9.2876005e-09 8.6083497e-10 -3.5102911 0 180925 -3.5102911 -3.5102911 1.5157099e-09 1.682041e-09 2.390754e-09 4.7433463e-10 -3.5102911 0 Loop time of 2.75756 on 1 procs for 693 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51019181272 -3.51029105908 -3.51029105908 Force two-norm initial, final = 0.0263591 3.74378e-13 Force max component initial, final = 0.0212095 1.7611e-13 Final line search alpha, max atom move = 1 1.7611e-13 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1701 | 2.1701 | 2.1701 | 0.0 | 78.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19198 | 0.19198 | 0.19198 | 0.0 | 6.96 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.02 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.06 Other | | 0.3934 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 180925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180925 -3.5118254 -3.5118254 -108.16117 45.281107 -50.903231 -318.86139 -3.5118254 0 181000 -3.5119467 -3.5119467 1.2366371 -1.5380089 3.3567617 1.8911584 -3.5119467 0 181100 -3.5119467 -3.5119467 0.0012056021 0.0047431011 -0.0011052566 -2.1038142e-05 -3.5119467 0 181200 -3.5119467 -3.5119467 1.6003966e-05 -1.3572255e-07 5.7033067e-05 -8.8854479e-06 -3.5119467 0 181287 -3.5119467 -3.5119467 -4.2994774e-08 -7.0359804e-08 -1.0676668e-07 4.8142163e-08 -3.5119467 0 Loop time of 1.61317 on 1 procs for 362 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51182544605 -3.51194674858 -3.51194674858 Force two-norm initial, final = 0.0291476 2.018e-11 Force max component initial, final = 0.0234872 7.86206e-12 Final line search alpha, max atom move = 0.5 3.93103e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2977 | 1.2977 | 1.2977 | 0.0 | 80.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11555 | 0.11555 | 0.11555 | 0.0 | 7.16 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.07 Other | | 0.1986 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 181287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181287 -3.5135191 -3.5135191 -107.14706 50.735449 -55.948475 -316.22814 -3.5135191 0 181300 -3.5136296 -3.5136296 23.247253 15.526503 25.460691 28.754566 -3.5136296 0 181400 -3.5136434 -3.5136434 -0.44800326 -0.46015705 -1.7806975 0.89684476 -3.5136434 0 181500 -3.5136434 -3.5136434 0.00093678019 -0.0008651101 0.0029666399 0.00070881081 -3.5136434 0 181600 -3.5136434 -3.5136434 7.8331882e-05 -0.00011664725 0.00032424345 2.7399438e-05 -3.5136434 0 181700 -3.5136434 -3.5136434 1.1802454e-06 2.5467903e-06 -9.9344315e-07 1.9873892e-06 -3.5136434 0 181800 -3.5136434 -3.5136434 7.6983762e-09 -6.6996953e-09 1.0461739e-08 1.9333085e-08 -3.5136434 0 181808 -3.5136434 -3.5136434 -4.7469234e-09 -5.8999617e-09 3.6596021e-09 -1.2000411e-08 -3.5136434 0 Loop time of 1.97401 on 1 procs for 521 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 = -3.51351911971 -3.51364342969 -3.51364342969 Force two-norm initial, final = 0.0292486 1.67028e-12 Force max component initial, final = 0.0232849 8.83682e-13 Final line search alpha, max atom move = 1 8.83682e-13 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 5.37 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.02 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.2372 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 181808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181808 -3.515071 -3.515071 -96.100944 53.331896 -58.320913 -283.31381 -3.515071 0 181900 -3.5151725 -3.5151725 1.6527214 2.0198371 2.8408374 0.097489512 -3.5151725 0 182000 -3.5151726 -3.5151726 0.013927576 0.024895178 0.015952678 0.00093487268 -3.5151726 0 182100 -3.5151726 -3.5151726 0.00027282305 0.000297367 0.00013554087 0.00038556129 -3.5151726 0 182164 -3.5151726 -3.5151726 -2.2233143e-07 1.8834069e-07 -1.1600387e-06 3.0470371e-07 -3.5151726 0 Loop time of 1.34554 on 1 procs for 356 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51507102315 -3.5151725526 -3.5151725526 Force two-norm initial, final = 0.0264602 1.10835e-09 Force max component initial, final = 0.020854 2.11496e-10 Final line search alpha, max atom move = 0.5 1.05748e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 80.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087298 | 0.087298 | 0.087298 | 0.0 | 6.49 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1781 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 182164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182164 -3.5161986 -3.5161986 -69.213986 52.720015 -57.383986 -202.97799 -3.5161986 0 182200 -3.5162488 -3.5162488 9.149942 -4.5235894 13.990028 17.983387 -3.5162488 0 182300 -3.5162501 -3.5162501 0.94485646 1.3214456 0.47958938 1.0335344 -3.5162501 0 182400 -3.5162501 -3.5162501 0.0089289522 0.036468109 -0.014746989 0.0050657367 -3.5162501 0 182500 -3.5162501 -3.5162501 -0.00024600691 -6.3447437e-06 -0.00046748915 -0.00026418683 -3.5162501 0 182520 -3.5162501 -3.5162501 -5.736962e-07 4.8302414e-06 -4.302011e-07 -6.1211289e-06 -3.5162501 0 Loop time of 1.67552 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51619859033 -3.51625012111 -3.51625012111 Force two-norm initial, final = 0.0193884 1.27094e-08 Force max component initial, final = 0.0149361 2.51854e-09 Final line search alpha, max atom move = 0.5 1.25927e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3915 | 1.3915 | 1.3915 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 7.90 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1507 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 182520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182520 -3.5165726 -3.5165726 -21.350947 49.841229 -48.410861 -65.48321 -3.5165726 0 182600 -3.5165782 -3.5165782 0.081355695 -0.16103194 0.19613831 0.20896072 -3.5165782 0 182700 -3.5165782 -3.5165782 6.9652091e-05 0.00052342745 -0.00011006101 -0.00020441017 -3.5165782 0 182800 -3.5165782 -3.5165782 -1.4816908e-05 -1.4843269e-05 -1.7497254e-05 -1.2110201e-05 -3.5165782 0 182812 -3.5165782 -3.5165782 -3.7557163e-07 -5.1624239e-06 -4.239096e-06 8.274805e-06 -3.5165782 0 Loop time of 0.677136 on 1 procs for 292 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 = -3.51657257687 -3.51657818283 -3.51657818283 Force two-norm initial, final = 0.00787434 8.04116e-10 Force max component initial, final = 0.00481756 6.08787e-10 Final line search alpha, max atom move = 1 6.08787e-10 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56854 | 0.56854 | 0.56854 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033466 | 0.033466 | 0.033466 | 0.0 | 4.94 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.07429 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 182812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182812 -3.5159755 -3.5159755 41.379668 43.081633 -33.39028 114.44765 -3.5159755 0 182900 -3.5159903 -3.5159903 -0.12945992 -0.20767783 -0.43589655 0.25519464 -3.5159903 0 183000 -3.5159903 -3.5159903 0.023207635 0.0049719115 0.024434633 0.04021636 -3.5159903 0 183100 -3.5159903 -3.5159903 4.9893296e-05 0.00012419134 8.9933444e-05 -6.4444898e-05 -3.5159903 0 183173 -3.5159903 -3.5159903 8.3331972e-07 2.805723e-06 1.3603452e-06 -1.666109e-06 -3.5159903 0 Loop time of 1.80198 on 1 procs for 361 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51597549223 -3.51599034981 -3.51599034981 Force two-norm initial, final = 0.0111802 3.72459e-09 Force max component initial, final = 0.00841933 7.85407e-10 Final line search alpha, max atom move = 0.5 3.92703e-10 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063531 | 0.063531 | 0.063531 | 0.0 | 3.53 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.05 Other | | 0.2122 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 183173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183173 -3.5144654 -3.5144654 102.31579 28.629448 -14.581129 292.89905 -3.5144654 0 183200 -3.5145557 -3.5145557 10.614797 8.5444391 -3.1649039 26.464856 -3.5145557 0 183300 -3.5145586 -3.5145586 0.010547664 0.04954254 -0.053551028 0.03565148 -3.5145586 0 183400 -3.5145586 -3.5145586 -0.00020091762 -0.00069191572 -0.001122848 0.0012120109 -3.5145586 0 183500 -3.5145586 -3.5145586 4.0678688e-06 1.6482573e-05 1.0501003e-05 -1.477997e-05 -3.5145586 0 183528 -3.5145586 -3.5145586 1.7527409e-08 -1.6900343e-08 -5.1917114e-07 5.8865371e-07 -3.5145586 0 Loop time of 1.69561 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51446542881 -3.51455855802 -3.51455855802 Force two-norm initial, final = 0.0269078 3.68974e-10 Force max component initial, final = 0.0215495 7.69027e-11 Final line search alpha, max atom move = 0.5 3.84514e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 6.31 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.04 Other | | 0.1539 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 183528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183528 -3.5123573 -3.5123573 149.88461 13.424502 1.8506866 434.37864 -3.5123573 0 183600 -3.51255 -3.51255 -10.639544 -6.6308937 -14.700173 -10.587565 -3.51255 0 183700 -3.5125502 -3.5125502 -0.19857771 -0.16125881 -0.41377749 -0.020696822 -3.5125502 0 183800 -3.5125502 -3.5125502 -0.0011114018 0.00018705604 -0.0033494645 -0.00017179708 -3.5125502 0 183890 -3.5125502 -3.5125502 -7.7154809e-07 8.0047355e-06 -2.5733479e-05 1.5414099e-05 -3.5125502 0 Loop time of 1.20833 on 1 procs for 362 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51235731296 -3.51255023854 -3.51255023854 Force two-norm initial, final = 0.0395579 6.31043e-09 Force max component initial, final = 0.0319676 1.89456e-09 Final line search alpha, max atom move = 0.5 9.47278e-10 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96447 | 0.96447 | 0.96447 | 0.0 | 79.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077278 | 0.077278 | 0.077278 | 0.0 | 6.40 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.1658 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 183890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183890 -3.5100276 -3.5100276 168.99077 -8.2500231 11.28687 503.93546 -3.5100276 0 183900 -3.5102388 -3.5102388 -95.093723 -135.18413 -2.9901583 -147.10688 -3.5102388 0 184000 -3.510281 -3.510281 -0.14201558 -1.2126379 4.1788042 -3.392213 -3.510281 0 184100 -3.5102812 -3.5102812 -0.21740745 -0.12881433 0.047770557 -0.57117857 -3.5102812 0 184200 -3.5102812 -3.5102812 -0.01714257 -0.013382858 -0.0021073972 -0.035937453 -3.5102812 0 184300 -3.5102812 -3.5102812 2.2836272e-05 0.00022890282 -0.00085330001 0.00069290601 -3.5102812 0 184400 -3.5102812 -3.5102812 3.9179701e-06 5.599082e-06 4.0748719e-06 2.0799564e-06 -3.5102812 0 184500 -3.5102812 -3.5102812 -2.7114491e-08 -3.6070541e-08 -7.8037569e-09 -3.7469174e-08 -3.5102812 0 184566 -3.5102812 -3.5102812 -5.4699744e-10 -1.5047842e-09 -1.9507308e-09 1.8145226e-09 -3.5102812 0 Loop time of 1.84488 on 1 procs for 676 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51002763509 -3.51028115717 -3.51028115717 Force two-norm initial, final = 0.0458831 2.38973e-13 Force max component initial, final = 0.037102 1.43682e-13 Final line search alpha, max atom move = 1 1.43682e-13 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090265 | 0.090265 | 0.090265 | 0.0 | 4.89 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.07 Other | | 0.2602 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 184566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184566 -3.5077347 -3.5077347 174.3752 -17.551149 16.725986 523.95077 -3.5077347 0 184600 -3.507993 -3.507993 36.012901 47.625792 12.560819 47.852091 -3.507993 0 184700 -3.5080001 -3.5080001 0.32721763 0.41013772 0.70576263 -0.13424746 -3.5080001 0 184800 -3.5080001 -3.5080001 0.0024387417 -0.0049376447 0.012453975 -0.00020010509 -3.5080001 0 184900 -3.5080001 -3.5080001 2.2176117e-05 -3.2663893e-05 4.4135731e-05 5.5056511e-05 -3.5080001 0 185000 -3.5080001 -3.5080001 -3.0192267e-06 -6.449982e-06 1.9996098e-06 -4.6073079e-06 -3.5080001 0 185100 -3.5080001 -3.5080001 -1.1537935e-07 -4.9812232e-07 -1.6491604e-07 3.1690032e-07 -3.5080001 0 185200 -3.5080001 -3.5080001 -1.8508006e-08 -3.8202292e-08 1.4491784e-08 -3.1813509e-08 -3.5080001 0 185300 -3.5080001 -3.5080001 1.0964389e-10 -3.1062279e-10 1.4418247e-09 -8.0227029e-10 -3.5080001 0 185358 -3.5080001 -3.5080001 -6.4359393e-10 4.4670848e-10 -2.5085609e-09 1.3107066e-10 -3.5080001 0 Loop time of 1.77277 on 1 procs for 792 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50773466238 -3.5080000807 -3.5080000807 Force two-norm initial, final = 0.0474661 1.96938e-13 Force max component initial, final = 0.038594 1.84862e-13 Final line search alpha, max atom move = 1 1.84862e-13 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086988 | 0.086988 | 0.086988 | 0.0 | 4.91 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.03 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.09 Other | | 0.2254 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 185358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185358 -3.505624 -3.505624 164.582 -25.845112 18.425961 501.16514 -3.505624 0 185400 -3.5058601 -3.5058601 2.9077108 26.588232 -7.2173994 -10.6477 -3.5058601 0 185500 -3.5058638 -3.5058638 0.14494026 -0.14067791 -0.14233466 0.71783336 -3.5058638 0 185600 -3.5058638 -3.5058638 0.0024947941 0.0083143644 -0.0038709815 0.0030409994 -3.5058638 0 185700 -3.5058638 -3.5058638 5.0579072e-05 0.00028992381 -9.3933868e-05 -4.4252727e-05 -3.5058638 0 185713 -3.5058638 -3.5058638 2.7832277e-07 9.1074425e-07 -7.2609188e-06 7.1851429e-06 -3.5058638 0 Loop time of 1.52231 on 1 procs for 355 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50562401748 -3.50586382346 -3.50586382346 Force two-norm initial, final = 0.045237 3.50573e-09 Force max component initial, final = 0.0369343 8.59524e-10 Final line search alpha, max atom move = 0.5 4.29762e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 81.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 7.92 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1557 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 185713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185713 -3.5037661 -3.5037661 147.57218 -30.196227 16.74764 456.16513 -3.5037661 0 185800 -3.5039628 -3.5039628 0.52998927 3.1344053 -0.53139117 -1.0130464 -3.5039628 0 185900 -3.5039629 -3.5039629 0.51883847 0.61172999 0.62368456 0.32110086 -3.5039629 0 186000 -3.5039629 -3.5039629 0.00010723286 -0.0022211539 0.0026194617 -7.6609258e-05 -3.5039629 0 186100 -3.5039629 -3.5039629 -0.00021019471 -0.00022472743 8.1719014e-05 -0.00048757572 -3.5039629 0 186200 -3.5039629 -3.5039629 -7.4467459e-08 5.2771395e-08 -8.4183057e-07 5.656568e-07 -3.5039629 0 186300 -3.5039629 -3.5039629 -3.3042218e-10 -5.8077152e-10 2.7261291e-10 -6.8310793e-10 -3.5039629 0 186346 -3.5039629 -3.5039629 -5.9397095e-10 -1.2033161e-09 -1.0830619e-09 5.0446513e-10 -3.5039629 0 Loop time of 2.9533 on 1 procs for 633 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50376613695 -3.50396291221 -3.50396291221 Force two-norm initial, final = 0.0409725 2.01272e-13 Force max component initial, final = 0.0336346 8.87729e-14 Final line search alpha, max atom move = 1 8.87729e-14 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.494 | 2.494 | 2.494 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15872 | 0.15872 | 0.15872 | 0.0 | 5.37 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.05 Other | | 0.2988 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 186346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186346 -3.5021877 -3.5021877 126.20394 -29.60233 15.217124 392.99702 -3.5021877 0 186400 -3.5023343 -3.5023343 8.2650668 11.20498 10.953476 2.6367446 -3.5023343 0 186500 -3.5023354 -3.5023354 0.59429173 -2.1413224 2.5141076 1.41009 -3.5023354 0 186600 -3.5023354 -3.5023354 0.23122613 0.14037612 0.24019679 0.31310547 -3.5023354 0 186700 -3.5023354 -3.5023354 -0.00058795231 -0.0073929653 0.0080095086 -0.0023804002 -3.5023354 0 186772 -3.5023354 -3.5023354 5.4699965e-05 0.00013398162 -1.611309e-05 4.6231366e-05 -3.5023354 0 Loop time of 1.44706 on 1 procs for 426 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5021877399 -3.50233538172 -3.50233538172 Force two-norm initial, final = 0.035258 2.34156e-08 Force max component initial, final = 0.0289906 9.88812e-09 Final line search alpha, max atom move = 0.5 4.94406e-09 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068433 | 0.068433 | 0.068433 | 0.0 | 4.73 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1975 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 186772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186772 -3.500886 -3.500886 103.46072 -29.383615 14.083729 325.68205 -3.500886 0 186800 -3.5009856 -3.5009856 2.4359232 3.3668171 -0.23190521 4.1728578 -3.5009856 0 186900 -3.5009888 -3.5009888 0.10656748 -0.034776188 0.036529852 0.31794878 -3.5009888 0 187000 -3.5009888 -3.5009888 0.0010272774 0.0020733498 0.00037510776 0.00063337457 -3.5009888 0 187100 -3.5009888 -3.5009888 2.4290308e-06 -6.4016483e-06 6.383601e-06 7.3051397e-06 -3.5009888 0 187133 -3.5009888 -3.5009888 -3.9131006e-08 -1.590876e-08 -1.6557498e-08 -8.4926761e-08 -3.5009888 0 Loop time of 1.90527 on 1 procs for 361 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50088595207 -3.50098884078 -3.50098884078 Force two-norm initial, final = 0.0292052 9.43114e-11 Force max component initial, final = 0.0240347 1.79824e-11 Final line search alpha, max atom move = 0.5 8.99122e-12 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5384 | 1.5384 | 1.5384 | 0.0 | 80.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 5.28 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.265 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 187133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187133 -3.4998555 -3.4998555 82.311551 -23.912452 10.68747 260.15964 -3.4998555 0 187200 -3.4999214 -3.4999214 1.1051095 1.4619908 2.4942944 -0.6409566 -3.4999214 0 187300 -3.4999215 -3.4999215 0.0025753218 0.0117623 -0.01266292 0.0086265856 -3.4999215 0 187400 -3.4999215 -3.4999215 0.0001048669 0.00010831167 0.00022037354 -1.4084526e-05 -3.4999215 0 187494 -3.4999215 -3.4999215 2.7167513e-09 -1.7201531e-08 5.916406e-08 -3.3812275e-08 -3.4999215 0 Loop time of 1.90002 on 1 procs for 361 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49985553539 -3.49992147761 -3.49992147761 Force two-norm initial, final = 0.0232421 2.69775e-10 Force max component initial, final = 0.0192059 6.35098e-11 Final line search alpha, max atom move = 0.5 3.17549e-11 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 77.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17989 | 0.17989 | 0.17989 | 0.0 | 9.47 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.05 Other | | 0.2425 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 187494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187494 -3.4990899 -3.4990899 61.305386 -19.249415 9.5817999 193.58377 -3.4990899 0 187500 -3.4991167 -3.4991167 26.206462 11.731347 -8.766559 75.654599 -3.4991167 0 187600 -3.4991269 -3.4991269 0.027728674 -0.15264974 0.72129726 -0.4854615 -3.4991269 0 187700 -3.4991269 -3.4991269 0.0089408894 0.0067377176 0.012819018 0.0072659327 -3.4991269 0 187767 -3.4991269 -3.4991269 -0.00019580438 1.7823944e-06 -0.00099283042 0.00040363489 -3.4991269 0 Loop time of 1.00333 on 1 procs for 273 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49908987057 -3.49912687579 -3.49912687579 Force two-norm initial, final = 0.0172749 8.33916e-08 Force max component initial, final = 0.0142951 7.33291e-08 Final line search alpha, max atom move = 1 7.33291e-08 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84448 | 0.84448 | 0.84448 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046795 | 0.046795 | 0.046795 | 0.0 | 4.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.1113 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 187767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187767 -3.4985811 -3.4985811 39.49607 -14.518468 4.8019085 128.20477 -3.4985811 0 187800 -3.4985973 -3.4985973 -1.5578898 -2.3868881 -3.9664886 1.6797072 -3.4985973 0 187900 -3.4985976 -3.4985976 -0.44602625 -0.26585221 -0.37015507 -0.70207147 -3.4985976 0 187967 -3.4985976 -3.4985976 0.0055746915 0.0077034961 -0.005677792 0.01469837 -3.4985976 0 Loop time of 0.455326 on 1 procs for 200 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49858109611 -3.49859757165 -3.49859757165 Force two-norm initial, final = 0.0114322 1.57813e-06 Force max component initial, final = 0.00946925 1.08563e-06 Final line search alpha, max atom move = 1 1.08563e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3741 | 0.3741 | 0.3741 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022487 | 0.022487 | 0.022487 | 0.0 | 4.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.08 Other | | 0.05827 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 187967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187967 -3.4983232 -3.4983232 22.29398 -3.8882145 3.4799983 67.290155 -3.4983232 0 188000 -3.4983275 -3.4983275 0.94653178 1.8508391 1.4061128 -0.41735659 -3.4983275 0 188100 -3.4983276 -3.4983276 0.083878729 0.088652664 0.046516847 0.11646667 -3.4983276 0 188200 -3.4983276 -3.4983276 0.00036355936 0.00082422254 0.000550344 -0.00028388845 -3.4983276 0 188300 -3.4983276 -3.4983276 1.8698364e-06 5.3099404e-06 1.7346991e-05 -1.7047422e-05 -3.4983276 0 188331 -3.4983276 -3.4983276 -1.9600375e-07 -9.5077234e-07 -1.1637935e-08 3.7439901e-07 -3.4983276 0 Loop time of 0.963834 on 1 procs for 364 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49832316038 -3.49832759294 -3.49832759294 Force two-norm initial, final = 0.00592703 2.19527e-10 Force max component initial, final = 0.00497079 7.02402e-11 Final line search alpha, max atom move = 0.5 3.51201e-11 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80037 | 0.80037 | 0.80037 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037921 | 0.037921 | 0.037921 | 0.0 | 3.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.06 Other | | 0.1247 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 188331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188331 -3.4983143 -3.4983143 0.29346322 -0.75457464 -0.14869412 1.7836584 -3.4983143 0 188400 -3.4983143 -3.4983143 -0.0045356562 -0.0050757756 -0.0049921309 -0.003539062 -3.4983143 0 188500 -3.4983143 -3.4983143 -6.0325895e-05 4.4135482e-05 -1.1955164e-05 -0.000213158 -3.4983143 0 188600 -3.4983143 -3.4983143 -1.7763338e-05 -1.5371451e-05 -5.0140227e-05 1.2221664e-05 -3.4983143 0 188700 -3.4983143 -3.4983143 7.0523699e-07 8.0732122e-08 -1.3891597e-06 3.4241385e-06 -3.4983143 0 188800 -3.4983143 -3.4983143 2.6937214e-08 3.8528791e-08 3.6577796e-08 5.7050547e-09 -3.4983143 0 188832 -3.4983143 -3.4983143 1.8820173e-09 1.5058387e-09 1.8248608e-09 2.3153523e-09 -3.4983143 0 Loop time of 1.19669 on 1 procs for 501 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 = -3.49831433393 -3.49831434325 -3.49831434325 Force two-norm initial, final = 0.000219536 5.42939e-13 Force max component initial, final = 0.000131771 1.71051e-13 Final line search alpha, max atom move = 1 1.71051e-13 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052614 | 0.052614 | 0.052614 | 0.0 | 4.40 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.07 Other | | 0.1292 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 188832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188832 -3.498554 -3.498554 -16.556368 7.2824016 -1.4935612 -55.457943 -3.498554 0 188900 -3.4985573 -3.4985573 0.38227102 0.29151114 0.47701389 0.37828803 -3.4985573 0 188983 -3.4985573 -3.4985573 0.011179596 0.012648573 0.010777696 0.010112521 -3.4985573 0 Loop time of 0.334019 on 1 procs for 151 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 = -3.49855404108 -3.49855733856 -3.49855733856 Force two-norm initial, final = 0.00496286 1.47729e-06 Force max component initial, final = 0.00409706 9.34372e-07 Final line search alpha, max atom move = 1 9.34372e-07 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2708 | 0.2708 | 0.2708 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 6.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.13 Other | | 0.0423 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 188983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188983 -3.4990443 -3.4990443 -35.293955 12.931897 -4.1871387 -114.62662 -3.4990443 0 189000 -3.4990573 -3.4990573 -2.4989513 3.8367611 -23.963188 12.629573 -3.4990573 0 189100 -3.4990584 -3.4990584 -0.008925678 0.012360046 -0.040380375 0.0012432941 -3.4990584 0 189200 -3.4990584 -3.4990584 0.00023773138 0.001529408 -0.00015119289 -0.00066502093 -3.4990584 0 189300 -3.4990584 -3.4990584 -8.0262493e-07 -9.6006389e-07 -1.987035e-07 -1.2491074e-06 -3.4990584 0 189338 -3.4990584 -3.4990584 -7.8826377e-09 1.3398546e-08 -3.1410023e-09 -3.3905457e-08 -3.4990584 0 Loop time of 1.0199 on 1 procs for 355 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49904428041 -3.49905841416 -3.49905841416 Force two-norm initial, final = 0.0102083 2.18751e-11 Force max component initial, final = 0.00846773 5.2118e-12 Final line search alpha, max atom move = 0.5 2.6059e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8281 | 0.8281 | 0.8281 | 0.0 | 81.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063046 | 0.063046 | 0.063046 | 0.0 | 6.18 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.1278 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 189338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189338 -3.4997906 -3.4997906 -54.149488 16.223538 -6.9737471 -171.69825 -3.4997906 0 189400 -3.4998229 -3.4998229 -0.63323142 -2.0326759 -1.9839565 2.1169382 -3.4998229 0 189500 -3.4998229 -3.4998229 -0.035572792 -0.018741831 -0.057804166 -0.030172381 -3.4998229 0 189600 -3.4998229 -3.4998229 -7.0946197e-05 -0.00036889401 0.00064398649 -0.00048793107 -3.4998229 0 189694 -3.4998229 -3.4998229 2.6472567e-09 -3.1992803e-07 5.0289175e-07 -1.7502195e-07 -3.4998229 0 Loop time of 0.975342 on 1 procs for 356 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49979055855 -3.49982292525 -3.49982292525 Force two-norm initial, final = 0.0152878 2.97815e-09 Force max component initial, final = 0.012682 6.44719e-10 Final line search alpha, max atom move = 0.5 3.2236e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75692 | 0.75692 | 0.75692 | 0.0 | 77.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073699 | 0.073699 | 0.073699 | 0.0 | 7.56 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.06 Other | | 0.1439 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 189694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189694 -3.5008005 -3.5008005 -72.356442 19.384935 -9.3128877 -227.14137 -3.5008005 0 189700 -3.5008414 -3.5008414 20.458059 128.94918 0.87253202 -68.447533 -3.5008414 0 189800 -3.5008583 -3.5008583 0.29903657 0.56337404 -0.15480898 0.48854465 -3.5008583 0 189900 -3.5008583 -3.5008583 0.069064434 0.17845851 -0.021965658 0.050700452 -3.5008583 0 190000 -3.5008583 -3.5008583 0.01307069 0.037700127 0.0026861304 -0.0011741879 -3.5008583 0 190056 -3.5008583 -3.5008583 2.8444131e-05 0.00079929411 3.7132217e-05 -0.00075109393 -3.5008583 0 Loop time of 0.976905 on 1 procs for 362 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50080046473 -3.50085831712 -3.50085831712 Force two-norm initial, final = 0.0202418 2.48985e-07 Force max component initial, final = 0.0167737 5.90076e-08 Final line search alpha, max atom move = 0.5 2.95038e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76455 | 0.76455 | 0.76455 | 0.0 | 78.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068631 | 0.068631 | 0.068631 | 0.0 | 7.03 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.1428 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 190056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190056 -3.5020813 -3.5020813 -89.820259 23.125806 -12.155591 -280.43099 -3.5020813 0 190100 -3.50217 -3.50217 11.54023 14.152834 5.3350999 15.132755 -3.50217 0 190200 -3.5021714 -3.5021714 0.4423458 1.2225642 -0.032077046 0.13655028 -3.5021714 0 190300 -3.5021714 -3.5021714 0.17397652 0.1462118 0.086840073 0.28887768 -3.5021714 0 190400 -3.5021714 -3.5021714 0.013675567 0.0031762914 0.027954621 0.0098957876 -3.5021714 0 190500 -3.5021714 -3.5021714 -0.0002266664 -0.00015024541 -5.951538e-05 -0.00047023842 -3.5021714 0 190600 -3.5021714 -3.5021714 -4.4544875e-08 -6.4582381e-08 4.2586443e-10 -6.9478107e-08 -3.5021714 0 190700 -3.5021714 -3.5021714 2.4639362e-09 4.250196e-09 1.5330587e-10 2.9883068e-09 -3.5021714 0 Loop time of 2.27044 on 1 procs for 644 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50208127747 -3.50217140701 -3.50217140701 Force two-norm initial, final = 0.0250352 3.92739e-13 Force max component initial, final = 0.0207033 3.13658e-13 Final line search alpha, max atom move = 1 3.13658e-13 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.742 | 1.742 | 1.742 | 0.0 | 76.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 5.68 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.06 Other | | 0.398 | | | 17.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 190700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190700 -3.5036373 -3.5036373 -108.16816 23.174703 -15.07937 -332.59983 -3.5036373 0 190800 -3.5037659 -3.5037659 0.40841552 0.60541384 -6.0159847 6.6358174 -3.5037659 0 190900 -3.503766 -3.503766 -0.010346201 -0.071659931 -0.024614541 0.06523587 -3.503766 0 191000 -3.503766 -3.503766 -0.0020077487 -0.00069867941 0.0036322764 -0.0089568431 -3.503766 0 191100 -3.503766 -3.503766 8.8987369e-05 0.00015655303 -4.485136e-05 0.00015526044 -3.503766 0 191123 -3.503766 -3.503766 -0.0001843344 -3.1148159e-06 -0.00031246701 -0.00023742137 -3.503766 0 Loop time of 1.37335 on 1 procs for 423 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50363729661 -3.50376601884 -3.50376601884 Force two-norm initial, final = 0.0296917 2.92461e-08 Force max component initial, final = 0.0245463 2.30522e-08 Final line search alpha, max atom move = 1 2.30522e-08 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 81.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075899 | 0.075899 | 0.075899 | 0.0 | 5.53 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1744 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 191123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191123 -3.5054654 -3.5054654 -121.39176 25.531678 -14.382848 -375.32411 -3.5054654 0 191200 -3.5056346 -3.5056346 0.9659718 0.93327951 1.535554 0.42908192 -3.5056346 0 191300 -3.5056347 -3.5056347 0.0024517031 0.024688191 0.026175775 -0.043508856 -3.5056347 0 191400 -3.5056347 -3.5056347 0.0011100072 0.0017891622 0.00030103545 0.0012398239 -3.5056347 0 191479 -3.5056347 -3.5056347 -2.9865619e-07 -2.0265018e-07 -3.2429982e-07 -3.6901857e-07 -3.5056347 0 Loop time of 1.37539 on 1 procs for 356 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50546540407 -3.50563467295 -3.50563467295 Force two-norm initial, final = 0.033645 2.45742e-09 Force max component initial, final = 0.0276881 5.70074e-10 Final line search alpha, max atom move = 0.5 2.85037e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 79.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077677 | 0.077677 | 0.077677 | 0.0 | 5.65 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.1992 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 191479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191479 -3.5075371 -3.5075371 -135.42049 21.367429 -15.14214 -412.48677 -3.5075371 0 191500 -3.5077281 -3.5077281 11.463686 -28.176327 4.3563599 58.211024 -3.5077281 0 191600 -3.5077437 -3.5077437 -1.4295514 -2.0051873 -1.2231939 -1.060273 -3.5077437 0 191700 -3.5077437 -3.5077437 -0.0085426252 -0.0026867509 -0.02203881 -0.00090231525 -3.5077437 0 191800 -3.5077437 -3.5077437 -0.00010507246 -0.00038370404 -0.00014686653 0.00021535317 -3.5077437 0 191840 -3.5077437 -3.5077437 -3.5983735e-06 -6.7318426e-06 -3.6353265e-06 -4.2795139e-07 -3.5077437 0 Loop time of 1.5695 on 1 procs for 361 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50753712127 -3.50774366725 -3.50774366725 Force two-norm initial, final = 0.0370157 5.97423e-09 Force max component initial, final = 0.0304157 1.50233e-09 Final line search alpha, max atom move = 0.5 7.51167e-10 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 78.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092784 | 0.092784 | 0.092784 | 0.0 | 5.91 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.05 Other | | 0.2408 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 191840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191840 -3.5097813 -3.5097813 -142.47522 15.072 -13.710874 -428.78679 -3.5097813 0 191900 -3.5100107 -3.5100107 -16.266237 -20.355173 -11.998196 -16.445342 -3.5100107 0 192000 -3.510011 -3.510011 0.046123366 0.048226003 0.040612614 0.049531482 -3.510011 0 192100 -3.510011 -3.510011 -0.00011713419 -0.00017638962 -6.7641404e-05 -0.00010737156 -3.510011 0 192185 -3.510011 -3.510011 1.6953258e-06 -1.1833115e-06 3.3725782e-06 2.8967107e-06 -3.510011 0 Loop time of 1.33225 on 1 procs for 345 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5097812717 -3.51001103407 -3.51001103407 Force two-norm initial, final = 0.0386702 3.73019e-10 Force max component initial, final = 0.0316021 2.48452e-10 Final line search alpha, max atom move = 1 2.48452e-10 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077586 | 0.077586 | 0.077586 | 0.0 | 5.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1482 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 192185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192185 -3.5120618 -3.5120618 -142.89272 4.4371624 -10.628838 -422.48648 -3.5120618 0 192200 -3.5122613 -3.5122613 -112.41656 -128.37584 -117.80226 -91.07158 -3.5122613 0 192300 -3.5122873 -3.5122873 0.32133599 0.1084562 0.31233527 0.54321652 -3.5122873 0 192400 -3.5122873 -3.5122873 0.0019399008 -0.00187181 0.0078787834 -0.00018727102 -3.5122873 0 192500 -3.5122873 -3.5122873 9.6409956e-06 5.7274875e-05 -1.4787987e-06 -2.6873089e-05 -3.5122873 0 192600 -3.5122873 -3.5122873 6.2718665e-08 5.7081445e-07 4.7706024e-07 -8.5971869e-07 -3.5122873 0 192695 -3.5122873 -3.5122873 -4.4723496e-08 -7.0440678e-08 -2.1871384e-08 -4.1858425e-08 -3.5122873 0 Loop time of 1.7868 on 1 procs for 510 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51206180874 -3.51228728768 -3.51228728768 Force two-norm initial, final = 0.0382014 6.33446e-12 Force max component initial, final = 0.031122 5.18576e-12 Final line search alpha, max atom move = 1 5.18576e-12 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 82.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092996 | 0.092996 | 0.092996 | 0.0 | 5.20 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.212 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 192695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192695 -3.5141547 -3.5141547 -125.41058 -5.9832298 0.88480359 -371.13332 -3.5141547 0 192700 -3.5142705 -3.5142705 -54.225121 -46.501648 -45.379726 -70.79399 -3.5142705 0 192800 -3.5143332 -3.5143332 -0.38095052 0.14307313 0.72221672 -2.0081414 -3.5143332 0 192900 -3.5143333 -3.5143333 -0.0064095688 -0.029837343 0.034925626 -0.02431699 -3.5143333 0 193000 -3.5143333 -3.5143333 -0.00017053694 -0.0010993804 0.00028976595 0.0002980036 -3.5143333 0 193050 -3.5143333 -3.5143333 1.8951637e-08 -2.1005582e-06 -8.0896446e-07 2.9663776e-06 -3.5143333 0 Loop time of 1.05214 on 1 procs for 355 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51415465191 -3.51433326875 -3.51433326875 Force two-norm initial, final = 0.0338063 7.53536e-10 Force max component initial, final = 0.0273258 2.18426e-10 Final line search alpha, max atom move = 0.5 1.09213e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87127 | 0.87127 | 0.87127 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04155 | 0.04155 | 0.04155 | 0.0 | 3.95 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.07 Other | | 0.1384 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 193050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193050 -3.515745 -3.515745 -93.968489 -21.793323 13.466868 -273.57901 -3.515745 0 193100 -3.5158402 -3.5158402 -5.1428279 8.1082806 -9.1400099 -14.396754 -3.5158402 0 193200 -3.5158406 -3.5158406 -0.21333181 -0.45187227 0.031932078 -0.22005523 -3.5158406 0 193300 -3.5158406 -3.5158406 -0.00048671699 0.00021464095 -0.00084119089 -0.00083360103 -3.5158406 0 193400 -3.5158406 -3.5158406 -5.1683789e-07 -1.9515445e-07 -3.8918503e-07 -9.6617417e-07 -3.5158406 0 193500 -3.5158406 -3.5158406 -1.6240332e-07 -1.1826822e-07 -7.0109016e-08 -2.9883273e-07 -3.5158406 0 193600 -3.5158406 -3.5158406 1.2351633e-09 6.1599235e-09 3.7833608e-09 -6.2377942e-09 -3.5158406 0 193700 -3.5158406 -3.5158406 2.5527086e-10 -3.4312448e-10 1.3355218e-09 -2.2658478e-10 -3.5158406 0 193723 -3.5158406 -3.5158406 -1.5068632e-10 1.1202994e-10 7.6604608e-11 -6.4069352e-10 -3.5158406 0 Loop time of 2.37488 on 1 procs for 673 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51574503437 -3.51584055386 -3.51584055386 Force two-norm initial, final = 0.025095 1.04724e-13 Force max component initial, final = 0.0201346 4.71565e-14 Final line search alpha, max atom move = 1 4.71565e-14 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 81.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16671 | 0.16671 | 0.16671 | 0.0 | 7.02 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.07 Other | | 0.2708 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 193723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193723 -3.5165081 -3.5165081 -45.698703 -38.719885 29.049217 -127.42544 -3.5165081 0 193800 -3.516528 -3.516528 0.25767669 0.085497938 -0.16151652 0.84904866 -3.516528 0 193900 -3.516528 -3.516528 -0.004848041 -0.0032359682 -0.0082094169 -0.0030987381 -3.516528 0 194000 -3.516528 -3.516528 9.786933e-05 0.00013163964 0.00012914859 3.2819753e-05 -3.516528 0 194078 -3.516528 -3.516528 4.0951911e-09 -2.1686903e-07 1.1498165e-07 1.1417295e-07 -3.516528 0 Loop time of 1.18554 on 1 procs for 355 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51650812311 -3.51652803617 -3.51652803617 Force two-norm initial, final = 0.0121882 4.25561e-11 Force max component initial, final = 0.0093754 1.59546e-11 Final line search alpha, max atom move = 0.5 7.97729e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9657 | 0.9657 | 0.9657 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085885 | 0.085885 | 0.085885 | 0.0 | 7.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.1331 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 194078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194078 -3.5162937 -3.5162937 12.495154 -54.314512 46.429092 45.370882 -3.5162937 0 194100 -3.5162966 -3.5162966 -6.5237605 -4.2505818 -10.920992 -4.3997074 -3.5162966 0 194200 -3.5162966 -3.5162966 -0.0015171679 0.0013849141 -0.0038300845 -0.0021063335 -3.5162966 0 194300 -3.5162966 -3.5162966 -2.5966294e-06 -6.8951423e-06 2.0197032e-05 -2.1091778e-05 -3.5162966 0 194392 -3.5162966 -3.5162966 8.2021556e-09 -8.5012235e-09 -1.1029443e-08 4.4137134e-08 -3.5162966 0 Loop time of 1.06026 on 1 procs for 314 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 = -3.51629368369 -3.51629664747 -3.51629664747 Force two-norm initial, final = 0.00673391 5.41729e-12 Force max component initial, final = 0.00399569 3.24691e-12 Final line search alpha, max atom move = 1 3.24691e-12 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80482 | 0.80482 | 0.80482 | 0.0 | 75.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 10.71 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.07 Other | | 0.141 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 194392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194392 -3.5152417 -3.5152417 69.66067 -57.42892 60.770713 205.64022 -3.5152417 0 194400 -3.5152803 -3.5152803 6.3083926 60.197927 -2.5138234 -38.758926 -3.5152803 0 194500 -3.5152894 -3.5152894 -0.1427812 -0.18953364 -1.3274036 1.0885936 -3.5152894 0 194600 -3.5152894 -3.5152894 0.03487661 -0.023539568 0.043488855 0.084680543 -3.5152894 0 194700 -3.5152894 -3.5152894 0.00057082454 0.00060828357 0.0008438047 0.00026038535 -3.5152894 0 194747 -3.5152894 -3.5152894 -2.5405836e-06 -4.5040482e-05 8.6427258e-05 -4.9008527e-05 -3.5152894 0 Loop time of 1.44028 on 1 procs for 355 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51524172551 -3.51528939615 -3.51528939615 Force two-norm initial, final = 0.0198079 1.5184e-08 Force max component initial, final = 0.0151286 6.35885e-09 Final line search alpha, max atom move = 0.5 3.17942e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041827 | 0.041827 | 0.041827 | 0.0 | 2.90 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.2035 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 194747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194747 -3.5136905 -3.5136905 105.97068 -63.800489 66.934295 314.77822 -3.5136905 0 194800 -3.5137952 -3.5137952 -13.496174 -20.13136 -19.223999 -1.1331632 -3.5137952 0 194900 -3.513796 -3.513796 0.37347574 0.92321825 0.65027694 -0.45306797 -3.513796 0 195000 -3.513796 -3.513796 -0.0087809209 -0.049916352 -0.028476376 0.052049965 -3.513796 0 195100 -3.513796 -3.513796 -7.1444497e-05 0.0027753832 -0.0021872818 -0.00080243485 -3.513796 0 195142 -3.513796 -3.513796 -3.0619905e-05 -1.5052475e-05 2.0894424e-06 -7.8896681e-05 -3.513796 0 Loop time of 1.52155 on 1 procs for 395 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5136904925 -3.5137960059 -3.5137960059 Force two-norm initial, final = 0.0295066 2.51549e-08 Force max component initial, final = 0.0231622 5.805e-09 Final line search alpha, max atom move = 0.5 2.9025e-09 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 78.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093432 | 0.093432 | 0.093432 | 0.0 | 6.14 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.06 Other | | 0.2265 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 195142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195142 -3.5124817 -3.5124817 90.981514 21.11776 -7.9752444 259.80202 -3.5124817 0 195200 -3.5125531 -3.5125531 1.0630339 5.7670856 0.88012805 -3.4581118 -3.5125531 0 195300 -3.5125531 -3.5125531 0.094486615 0.12214198 0.066454965 0.094862897 -3.5125531 0 195400 -3.5125531 -3.5125531 7.7520134e-05 9.8925197e-05 -0.00025421573 0.00038785094 -3.5125531 0 195497 -3.5125531 -3.5125531 5.8743888e-09 7.3515357e-07 -3.2204176e-07 -3.9548865e-07 -3.5125531 0 Loop time of 0.834525 on 1 procs for 355 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5124816635 -3.5125531332 -3.5125531332 Force two-norm initial, final = 0.0236976 2.88856e-10 Force max component initial, final = 0.0191226 7.55844e-11 Final line search alpha, max atom move = 0.5 3.77922e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68326 | 0.68326 | 0.68326 | 0.0 | 81.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052435 | 0.052435 | 0.052435 | 0.0 | 6.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.07 Other | | 0.09807 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 195497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195497 -3.510616 -3.510616 129.96978 -54.191143 56.292454 387.80802 -3.510616 0 195500 -3.5107145 -3.5107145 53.363849 -34.31846 -126.91395 321.32396 -3.5107145 0 195600 -3.5107702 -3.5107702 1.3244008 1.7134942 -1.2558489 3.515557 -3.5107702 0 195700 -3.5107702 -3.5107702 -0.0036503141 -0.0074812331 0.00097810843 -0.0044478176 -3.5107702 0 195800 -3.5107702 -3.5107702 0.00023862163 0.00036477621 0.00021128044 0.00013980824 -3.5107702 0 195853 -3.5107702 -3.5107702 8.4152105e-08 1.8940074e-07 4.4663158e-09 5.8589263e-08 -3.5107702 0 Loop time of 0.766713 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51061602923 -3.51077022271 -3.51077022271 Force two-norm initial, final = 0.0357705 4.21611e-10 Force max component initial, final = 0.0285518 1.1504e-10 Final line search alpha, max atom move = 0.5 5.75198e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6289 | 0.6289 | 0.6289 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 5.64 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.0935 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 195853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195853 -3.5089204 -3.5089204 129.38346 -46.814545 51.147184 383.81773 -3.5089204 0 195900 -3.5090649 -3.5090649 -9.4359529 -0.5013654 -30.542654 2.7361608 -3.5090649 0 196000 -3.5090656 -3.5090656 -0.02946648 -0.048163739 -0.13404933 0.093813633 -3.5090656 0 196057 -3.5090656 -3.5090656 0.00115417 -0.0015978021 -0.0047012144 0.0097615265 -3.5090656 0 Loop time of 0.559594 on 1 procs for 204 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50892044255 -3.50906562659 -3.50906562659 Force two-norm initial, final = 0.0350021 8.19861e-07 Force max component initial, final = 0.0282685 7.18913e-07 Final line search alpha, max atom move = 1 7.18913e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45905 | 0.45905 | 0.45905 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041165 | 0.041165 | 0.041165 | 0.0 | 7.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.06 Other | | 0.05888 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 196057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196057 -3.5074333 -3.5074333 112.72609 -44.759623 43.19937 339.73851 -3.5074333 0 196100 -3.5075483 -3.5075483 -5.1724591 -5.9521111 -3.7972204 -5.7680458 -3.5075483 0 196200 -3.5075489 -3.5075489 -0.26360302 -0.25288155 -0.25782151 -0.280106 -3.5075489 0 196300 -3.5075489 -3.5075489 0.0084733561 0.011546294 0.01312961 0.00074416383 -3.5075489 0 196400 -3.5075489 -3.5075489 -0.0019274066 -0.0026402821 -0.0039785734 0.00083663573 -3.5075489 0 196412 -3.5075489 -3.5075489 -1.4933536e-06 -0.00018716753 0.00031580979 -0.00013312233 -3.5075489 0 Loop time of 0.920026 on 1 procs for 355 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50743325714 -3.50754893794 -3.50754893794 Force two-norm initial, final = 0.0310317 6.36069e-08 Force max component initial, final = 0.0250315 2.32754e-08 Final line search alpha, max atom move = 0.5 1.16377e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73132 | 0.73132 | 0.73132 | 0.0 | 79.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058882 | 0.058882 | 0.058882 | 0.0 | 6.40 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.03 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.09 Other | | 0.1287 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 196412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196412 -3.5061946 -3.5061946 96.025146 -34.792082 35.798069 287.06945 -3.5061946 0 196500 -3.5062772 -3.5062772 -2.1370955 -3.4208324 -1.5322743 -1.4581799 -3.5062772 0 196600 -3.5062772 -3.5062772 -0.0054506132 -0.0038297158 -0.006700045 -0.0058220788 -3.5062772 0 196700 -3.5062772 -3.5062772 -9.7459177e-05 -0.00023799135 0.00011552903 -0.00016991521 -3.5062772 0 196765 -3.5062772 -3.5062772 1.2337877e-06 4.2295761e-06 -1.4942588e-06 9.6604584e-07 -3.5062772 0 Loop time of 0.802754 on 1 procs for 353 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50619455386 -3.50627724262 -3.50627724262 Force two-norm initial, final = 0.0261107 6.73187e-10 Force max component initial, final = 0.0211582 3.11846e-10 Final line search alpha, max atom move = 0.5 1.55923e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65022 | 0.65022 | 0.65022 | 0.0 | 81.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052823 | 0.052823 | 0.052823 | 0.0 | 6.58 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.08 Other | | 0.09887 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 196765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196765 -3.5052245 -3.5052245 74.433324 -29.562098 27.118318 225.74375 -3.5052245 0 196800 -3.5052753 -3.5052753 -3.6650197 -6.8803497 7.3046071 -11.419317 -3.5052753 0 196900 -3.5052761 -3.5052761 -0.013338512 -0.67511143 0.085167914 0.54992798 -3.5052761 0 197000 -3.5052761 -3.5052761 0.014176189 0.014392043 0.01967345 0.0084630743 -3.5052761 0 197100 -3.5052761 -3.5052761 -0.00047804575 -0.00048657799 -0.00032890041 -0.00061865886 -3.5052761 0 197121 -3.5052761 -3.5052761 -2.4858535e-07 -4.3928223e-06 3.8476531e-06 -2.0058685e-07 -3.5052761 0 Loop time of 1.13585 on 1 procs for 356 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50522447572 -3.50527610387 -3.50527610387 Force two-norm initial, final = 0.0205039 3.81813e-08 Force max component initial, final = 0.0166432 8.13651e-09 Final line search alpha, max atom move = 0.5 4.06826e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96405 | 0.96405 | 0.96405 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055138 | 0.055138 | 0.055138 | 0.0 | 4.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.1159 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 197121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197121 -3.5045278 -3.5045278 53.292442 -22.913622 19.621657 163.16929 -3.5045278 0 197200 -3.5045548 -3.5045548 1.1116484 1.8252194 0.75946502 0.75026083 -3.5045548 0 197300 -3.5045548 -3.5045548 0.012993582 0.0028174572 0.0015726216 0.034590666 -3.5045548 0 197400 -3.5045548 -3.5045548 -0.00011982244 -0.0002728144 -0.00011786425 3.1211326e-05 -3.5045548 0 197437 -3.5045548 -3.5045548 8.7717612e-05 8.3688844e-05 0.00012429144 5.5172547e-05 -3.5045548 0 Loop time of 0.689176 on 1 procs for 316 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 = -3.50452782174 -3.50455483253 -3.50455483253 Force two-norm initial, final = 0.0147758 1.63017e-08 Force max component initial, final = 0.0120327 9.16716e-09 Final line search alpha, max atom move = 1 9.16716e-09 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55974 | 0.55974 | 0.55974 | 0.0 | 81.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033455 | 0.033455 | 0.033455 | 0.0 | 4.85 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.08 Other | | 0.09527 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 197437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197437 -3.5041078 -3.5041078 34.409441 -10.996354 11.972118 102.25256 -3.5041078 0 197500 -3.504118 -3.504118 0.064453544 -0.24274331 0.67210506 -0.23600112 -3.504118 0 197600 -3.504118 -3.504118 -0.050226467 -0.026515896 -0.076195291 -0.047968214 -3.504118 0 197700 -3.504118 -3.504118 2.9971328e-05 -7.1442394e-05 2.5556986e-05 0.00013579939 -3.504118 0 197800 -3.504118 -3.504118 2.6693816e-06 -1.4170098e-06 3.9976661e-06 5.4274886e-06 -3.504118 0 197900 -3.504118 -3.504118 3.4277737e-09 1.616748e-10 -4.9445203e-09 1.5066167e-08 -3.504118 0 197942 -3.504118 -3.504118 5.5189575e-10 2.0514261e-10 1.0605595e-09 3.8998519e-10 -3.504118 0 Loop time of 1.13195 on 1 procs for 505 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 = -3.50410775988 -3.50411799461 -3.50411799461 Force two-norm initial, final = 0.00912832 1.60147e-13 Force max component initial, final = 0.0075418 7.82315e-14 Final line search alpha, max atom move = 1 7.82315e-14 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91695 | 0.91695 | 0.91695 | 0.0 | 81.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08301 | 0.08301 | 0.08301 | 0.0 | 7.33 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.08 Other | | 0.1309 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 197942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197942 -3.5039634 -3.5039634 11.627114 -4.7185063 4.8204934 34.779354 -3.5039634 0 198000 -3.5039647 -3.5039647 0.3996345 0.5624034 0.30356048 0.33293963 -3.5039647 0 198100 -3.5039647 -3.5039647 -0.0001485297 0.00028434889 -0.00028840053 -0.00044153745 -3.5039647 0 198138 -3.5039647 -3.5039647 1.6022984e-05 2.2744983e-05 -1.2063977e-05 3.7387946e-05 -3.5039647 0 Loop time of 0.362794 on 1 procs for 196 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 = -3.50396344839 -3.50396471474 -3.50396471474 Force two-norm initial, final = 0.00314622 4.27487e-09 Force max component initial, final = 0.0025655 2.75792e-09 Final line search alpha, max atom move = 1 2.75792e-09 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30375 | 0.30375 | 0.30375 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016151 | 0.016151 | 0.016151 | 0.0 | 4.45 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.07 Other | | 0.04259 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 198138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198138 -3.5040931 -3.5040931 -11.017396 2.7593263 -4.826309 -30.985204 -3.5040931 0 198200 -3.5040939 -3.5040939 -0.043841799 -0.087477309 -0.033029011 -0.011019078 -3.5040939 0 198300 -3.5040939 -3.5040939 -1.1180575e-05 -3.353498e-05 9.0085543e-06 -9.0152997e-06 -3.5040939 0 198400 -3.5040939 -3.5040939 -5.7620547e-09 -1.5778504e-08 1.7643365e-08 -1.9151024e-08 -3.5040939 0 198430 -3.5040939 -3.5040939 -5.8038846e-10 -1.0017184e-09 1.1590086e-10 -8.5534787e-10 -3.5040939 0 Loop time of 0.769373 on 1 procs for 292 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50409305138 -3.5040939408 -3.5040939408 Force two-norm initial, final = 0.00271766 3.74354e-13 Force max component initial, final = 0.00228572 7.40122e-14 Final line search alpha, max atom move = 1 7.40122e-14 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66229 | 0.66229 | 0.66229 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032002 | 0.032002 | 0.032002 | 0.0 | 4.16 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.07 Other | | 0.07436 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 198430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198430 -3.5044976 -3.5044976 -29.643808 13.024626 -10.599674 -91.356375 -3.5044976 0 198500 -3.5045061 -3.5045061 -0.91371112 -1.4466158 0.43684745 -1.731365 -3.5045061 0 198600 -3.5045062 -3.5045062 -0.0017453553 -0.0011795326 -0.0036894035 -0.00036712985 -3.5045062 0 198700 -3.5045062 -3.5045062 6.6359767e-07 -2.274283e-05 8.227819e-06 1.6505804e-05 -3.5045062 0 198795 -3.5045062 -3.5045062 -2.9107417e-09 2.9027545e-10 6.491369e-09 -1.551387e-08 -3.5045062 0 Loop time of 0.772926 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50449755609 -3.50450615329 -3.50450615329 Force two-norm initial, final = 0.0081741 1.24062e-11 Force max component initial, final = 0.00673893 4.02347e-12 Final line search alpha, max atom move = 0.5 2.01174e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63582 | 0.63582 | 0.63582 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041387 | 0.041387 | 0.041387 | 0.0 | 5.35 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.09482 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 198795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198795 -3.5051775 -3.5051775 -47.619038 19.952451 -16.911332 -145.89823 -3.5051775 0 198800 -3.505194 -3.505194 -20.718837 -14.092227 -20.8621 -27.202185 -3.505194 0 198900 -3.5052012 -3.5052012 -0.42031131 -0.37411655 -0.49114667 -0.3956707 -3.5052012 0 199000 -3.5052012 -3.5052012 -0.0018557934 -0.0035758222 -0.00086387712 -0.0011276808 -3.5052012 0 199100 -3.5052012 -3.5052012 -3.6695098e-05 -6.8857288e-05 -4.7939966e-05 6.7119588e-06 -3.5052012 0 199153 -3.5052012 -3.5052012 -1.275412e-07 -1.4860308e-07 -1.1737827e-07 -1.1664226e-07 -3.5052012 0 Loop time of 0.980447 on 1 procs for 358 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50517754477 -3.50520123964 -3.50520123964 Force two-norm initial, final = 0.0132058 1.81064e-10 Force max component initial, final = 0.0107611 4.41223e-11 Final line search alpha, max atom move = 0.5 2.20612e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81845 | 0.81845 | 0.81845 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037043 | 0.037043 | 0.037043 | 0.0 | 3.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.1242 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 199153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199153 -3.5061302 -3.5061302 -66.989532 24.480339 -24.155028 -201.29391 -3.5061302 0 199200 -3.5061757 -3.5061757 5.8217975 4.7220988 3.9105215 8.8327723 -3.5061757 0 199300 -3.5061762 -3.5061762 -0.40873455 -0.28981 -1.256448 0.32005439 -3.5061762 0 199400 -3.5061762 -3.5061762 -0.089039563 -0.020796831 -0.0041955246 -0.24212633 -3.5061762 0 199500 -3.5061762 -3.5061762 0.0078533706 0.016298331 0.0052957568 0.0019660244 -3.5061762 0 199509 -3.5061762 -3.5061762 -0.00011959317 5.6606561e-05 -0.00050057685 8.5190766e-05 -3.5061762 0 Loop time of 1.76334 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50613019577 -3.50617616737 -3.50617616737 Force two-norm initial, final = 0.018217 6.06991e-07 Force max component initial, final = 0.0148445 1.12444e-07 Final line search alpha, max atom move = 0.5 5.62219e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 78.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097004 | 0.097004 | 0.097004 | 0.0 | 5.50 Output | 0.012812 | 0.012812 | 0.012812 | 0.0 | 0.73 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.2661 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 199509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199509 -3.5073509 -3.5073509 -82.375797 31.449237 -29.127918 -249.44871 -3.5073509 0 199600 -3.5074238 -3.5074238 0.24517631 1.0749945 -0.75303765 0.41357205 -3.5074238 0 199700 -3.5074238 -3.5074238 -0.061427855 -0.10731297 -0.077673845 0.00070324765 -3.5074238 0 199800 -3.5074238 -3.5074238 0.00021637212 0.00083252222 0.0010632972 -0.001246703 -3.5074238 0 199900 -3.5074238 -3.5074238 -0.0001466206 -5.2940873e-05 -0.00010616454 -0.0002807564 -3.5074238 0 200000 -3.5074238 -3.5074238 -3.9685125e-06 -1.9563458e-06 -3.3577351e-06 -6.5914564e-06 -3.5074238 0 200100 -3.5074238 -3.5074238 -1.4521244e-08 -1.076418e-08 -1.6781178e-09 -3.1121436e-08 -3.5074238 0 200172 -3.5074238 -3.5074238 3.3096676e-09 3.4604927e-09 1.0678675e-09 5.4006425e-09 -3.5074238 0 Loop time of 2.48005 on 1 procs for 663 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50735090283 -3.50742384359 -3.50742384359 Force two-norm initial, final = 0.0226745 5.13866e-13 Force max component initial, final = 0.0183914 3.98186e-13 Final line search alpha, max atom move = 1 3.98186e-13 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 81.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095664 | 0.095664 | 0.095664 | 0.0 | 3.86 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.02 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.05 Other | | 0.3616 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 200172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200172 -3.5088179 -3.5088179 -95.873695 38.688422 -34.12876 -292.18075 -3.5088179 0 200200 -3.508916 -3.508916 4.7246284 15.428752 10.435508 -11.690376 -3.508916 0 200300 -3.50892 -3.50892 -0.10622966 -0.30767936 0.34824056 -0.35925017 -3.50892 0 200400 -3.50892 -3.50892 -0.0035992609 -0.0059170076 -0.015158873 0.010278098 -3.50892 0 200424 -3.50892 -3.50892 -0.00086172771 0.0010499006 0.0024148924 -0.0060499761 -3.50892 0 Loop time of 0.676711 on 1 procs for 252 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 = -3.50881794118 -3.50892004971 -3.50892004971 Force two-norm initial, final = 0.0266212 5.1153e-07 Force max component initial, final = 0.0215356 4.45938e-07 Final line search alpha, max atom move = 1 4.45938e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55974 | 0.55974 | 0.55974 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042518 | 0.042518 | 0.042518 | 0.0 | 6.28 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.07 Other | | 0.07371 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 200424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200424 -3.510483 -3.510483 -109.31739 41.050832 -42.65337 -326.34964 -3.510483 0 200500 -3.5106114 -3.5106114 -1.2370923 3.1333039 -4.6476322 -2.1969487 -3.5106114 0 200600 -3.5106116 -3.5106116 0.69099245 0.21565017 1.3026647 0.55466251 -3.5106116 0 200700 -3.5106116 -3.5106116 0.024533167 -0.023203605 0.060391128 0.036411977 -3.5106116 0 200800 -3.5106116 -3.5106116 -3.6851451e-05 0.00049781287 -0.00059942718 -8.9400406e-06 -3.5106116 0 200900 -3.5106116 -3.5106116 -8.901794e-05 -0.00013030739 -7.9717111e-05 -5.7029318e-05 -3.5106116 0 201000 -3.5106116 -3.5106116 -8.5738115e-07 -2.0230403e-07 3.2122026e-06 -5.582042e-06 -3.5106116 0 201100 -3.5106116 -3.5106116 1.1179521e-07 8.4552217e-08 1.1716817e-07 1.3366525e-07 -3.5106116 0 201130 -3.5106116 -3.5106116 -8.0736772e-10 -6.3896356e-09 8.5325591e-09 -4.5650267e-09 -3.5106116 0 Loop time of 1.95672 on 1 procs for 706 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51048303119 -3.51061161426 -3.51061161426 Force two-norm initial, final = 0.0297411 5.15025e-12 Force max component initial, final = 0.0240461 9.58595e-13 Final line search alpha, max atom move = 0.5 4.79297e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 79.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08587 | 0.08587 | 0.08587 | 0.0 | 4.39 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.03 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.07 Other | | 0.306 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 201130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201130 -3.5122565 -3.5122565 -114.02249 43.140487 -47.964488 -337.24347 -3.5122565 0 201200 -3.5123961 -3.5123961 -1.088929 0.50515387 -2.7658904 -1.0060504 -3.5123961 0 201300 -3.5123962 -3.5123962 -0.20130663 -0.44420971 -0.13757408 -0.022136104 -3.5123962 0 201400 -3.5123962 -3.5123962 -0.0042047427 0.00081824205 -0.0047668819 -0.0086655883 -3.5123962 0 201500 -3.5123962 -3.5123962 2.514554e-05 0.00011577005 -6.46646e-05 2.4331174e-05 -3.5123962 0 201600 -3.5123962 -3.5123962 -1.1412974e-05 -1.9696233e-05 9.0691236e-07 -1.5449603e-05 -3.5123962 0 201700 -3.5123962 -3.5123962 2.2244659e-07 2.0587646e-07 1.5274689e-07 3.0871643e-07 -3.5123962 0 201720 -3.5123962 -3.5123962 -1.0572424e-07 -1.5516337e-07 -1.04361e-07 -5.7648363e-08 -3.5123962 0 Loop time of 1.79632 on 1 procs for 590 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51225648912 -3.51239622886 -3.51239622886 Force two-norm initial, final = 0.0308712 1.47207e-11 Force max component initial, final = 0.0248394 1.14226e-11 Final line search alpha, max atom move = 1 1.14226e-11 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 81.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 5.78 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.02 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.07 Other | | 0.2239 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 201720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201720 -3.513968 -3.513968 -106.57369 45.201569 -49.297408 -315.62523 -3.513968 0 201800 -3.5140927 -3.5140927 -1.748613 -1.0730482 -1.2237014 -2.9490895 -3.5140927 0 201900 -3.5140928 -3.5140928 -0.3415347 -0.33483217 -0.43131047 -0.25846146 -3.5140928 0 202000 -3.5140928 -3.5140928 -0.021465217 -0.041224676 -0.027811264 0.0046402876 -3.5140928 0 202045 -3.5140928 -3.5140928 0.004164034 0.0056599897 0.0053827453 0.001449367 -3.5140928 0 Loop time of 1.10129 on 1 procs for 325 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51396803224 -3.51409280994 -3.51409280994 Force two-norm initial, final = 0.0291082 7.68169e-07 Force max component initial, final = 0.0232383 4.16516e-07 Final line search alpha, max atom move = 1 4.16516e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94408 | 0.94408 | 0.94408 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036092 | 0.036092 | 0.036092 | 0.0 | 3.28 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.1204 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 202045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202045 -3.5153603 -3.5153603 -87.564496 41.811348 -49.029473 -255.47536 -3.5153603 0 202100 -3.5154402 -3.5154402 2.7250542 3.2400842 2.0410248 2.8940536 -3.5154402 0 202200 -3.5154403 -3.5154403 0.0067029611 -0.011872551 -0.069075372 0.10105681 -3.5154403 0 202300 -3.5154403 -3.5154403 0.0019610948 0.00017360505 0.0013148393 0.00439484 -3.5154403 0 202400 -3.5154403 -3.5154403 1.7819445e-07 3.1041651e-07 7.7475277e-08 1.4669155e-07 -3.5154403 0 202418 -3.5154403 -3.5154403 3.3370015e-07 7.3770063e-07 5.531711e-08 2.080827e-07 -3.5154403 0 Loop time of 1.24455 on 1 procs for 373 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51536033196 -3.51544031186 -3.51544031186 Force two-norm initial, final = 0.0236553 3.25315e-10 Force max component initial, final = 0.0188033 7.4351e-11 Final line search alpha, max atom move = 0.5 3.71755e-11 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99227 | 0.99227 | 0.99227 | 0.0 | 79.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068444 | 0.068444 | 0.068444 | 0.0 | 5.50 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.07 Other | | 0.1828 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 202418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202418 -3.5161103 -3.5161103 -44.915184 38.891107 -41.165745 -132.47091 -3.5161103 0 202500 -3.5161321 -3.5161321 0.64929091 0.26638128 -0.64097918 2.3224706 -3.5161321 0 202600 -3.5161322 -3.5161322 0.32231673 0.31891418 0.17994363 0.46809239 -3.5161322 0 202700 -3.5161322 -3.5161322 0.052309824 0.080461139 0.10267364 -0.026205302 -3.5161322 0 202800 -3.5161322 -3.5161322 -0.0017239835 -0.0024397412 -0.0027902853 5.8076142e-05 -3.5161322 0 202834 -3.5161322 -3.5161322 -0.0017124865 -0.0016111225 -0.0010011086 -0.0025252285 -3.5161322 0 Loop time of 1.59215 on 1 procs for 416 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51611033945 -3.51613219155 -3.51613219155 Force two-norm initial, final = 0.012813 2.34544e-07 Force max component initial, final = 0.00974736 1.85816e-07 Final line search alpha, max atom move = 1 1.85816e-07 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 80.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080918 | 0.080918 | 0.080918 | 0.0 | 5.08 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.235 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 202834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202834 -3.5159425 -3.5159425 14.4762 32.845049 -25.532916 36.116466 -3.5159425 0 202900 -3.515944 -3.515944 -0.12390328 0.11325636 -0.06158427 -0.42338194 -3.515944 0 203000 -3.515944 -3.515944 -0.009606679 -0.015549637 -0.016682957 0.0034125568 -3.515944 0 203100 -3.515944 -3.515944 0.0028655725 0.0032431584 0.0034955166 0.0018580426 -3.515944 0 203117 -3.515944 -3.515944 -0.00087732003 -0.0010627088 -0.0011336168 -0.00043563448 -3.515944 0 Loop time of 1.31576 on 1 procs for 283 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51594250869 -3.51594403788 -3.51594403788 Force two-norm initial, final = 0.00446919 1.21767e-07 Force max component initial, final = 0.00265714 8.34095e-08 Final line search alpha, max atom move = 1 8.34095e-08 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 77.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10484 | 0.10484 | 0.10484 | 0.0 | 7.97 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.1868 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 203117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203117 -3.5148129 -3.5148129 75.824406 19.228463 -8.9931179 217.23787 -3.5148129 0 203200 -3.5148652 -3.5148652 0.069009245 2.605021 -0.94362873 -1.4543645 -3.5148652 0 203300 -3.5148652 -3.5148652 -0.022597641 -0.020390465 -0.017137931 -0.030264527 -3.5148652 0 203400 -3.5148652 -3.5148652 0.00018551658 0.0010944442 -0.001335533 0.00079763853 -3.5148652 0 203448 -3.5148652 -3.5148652 -2.010279e-05 -1.9197727e-05 5.585853e-05 -9.6969173e-05 -3.5148652 0 Loop time of 1.36922 on 1 procs for 331 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51481287734 -3.51486519285 -3.51486519285 Force two-norm initial, final = 0.0199378 2.15238e-08 Force max component initial, final = 0.0159831 7.13407e-09 Final line search alpha, max atom move = 1 7.13407e-09 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 77.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16179 | 0.16179 | 0.16179 | 0.0 | 11.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.1398 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 203448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203448 -3.5129681 -3.5129681 127.15484 4.7517988 7.2551962 369.45753 -3.5129681 0 203500 -3.5131127 -3.5131127 -2.9150501 -5.3392972 -1.4178598 -1.9879935 -3.5131127 0 203600 -3.513113 -3.513113 -0.075734075 -0.28028917 0.81640542 -0.76331847 -3.513113 0 203700 -3.513113 -3.513113 0.0051530204 0.0029455307 0.0089324682 0.0035810622 -3.513113 0 203800 -3.513113 -3.513113 -2.2009734e-05 -6.6757269e-05 -1.3240522e-07 8.6047348e-07 -3.513113 0 203810 -3.513113 -3.513113 -4.2961713e-07 -7.6988088e-06 -4.0506174e-06 1.0460575e-05 -3.513113 0 Loop time of 1.23637 on 1 procs for 362 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51296805002 -3.51311298936 -3.51311298936 Force two-norm initial, final = 0.0337759 1.64816e-09 Force max component initial, final = 0.0271883 7.69734e-10 Final line search alpha, max atom move = 0.5 3.84867e-10 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057547 | 0.057547 | 0.057547 | 0.0 | 4.65 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1322 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 203810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203810 -3.5107845 -3.5107845 155.24751 -13.834176 17.147698 462.429 -3.5107845 0 203900 -3.5110013 -3.5110013 -0.023885618 0.8794779 -1.4292163 0.47808158 -3.5110013 0 204000 -3.5110013 -3.5110013 0.037818211 -0.0018079438 0.064066457 0.051196119 -3.5110013 0 204100 -3.5110013 -3.5110013 -2.10553e-05 -4.3770423e-05 6.416008e-05 -8.3555556e-05 -3.5110013 0 204200 -3.5110013 -3.5110013 1.0182479e-06 1.6633102e-06 6.043318e-07 7.8710155e-07 -3.5110013 0 204206 -3.5110013 -3.5110013 3.4196115e-06 1.9629065e-06 7.5624574e-06 7.3347058e-07 -3.5110013 0 Loop time of 1.9424 on 1 procs for 396 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51078454482 -3.51100130369 -3.51100130369 Force two-norm initial, final = 0.0421752 6.36811e-10 Force max component initial, final = 0.0340422 5.56929e-10 Final line search alpha, max atom move = 1 5.56929e-10 Iterations, force evaluations = 396 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5423 | 1.5423 | 1.5423 | 0.0 | 79.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 6.58 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.05 Other | | 0.271 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 204206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204206 -3.5085593 -3.5085593 167.63721 -20.094705 22.723211 500.28314 -3.5085593 0 204300 -3.5088031 -3.5088031 -0.40935503 0.45298399 1.7001508 -3.3811999 -3.5088031 0 204400 -3.5088033 -3.5088033 -0.92219913 -1.0576708 -0.32702731 -1.3818992 -3.5088033 0 204500 -3.5088033 -3.5088033 -0.022567666 -0.039520817 0.0029432449 -0.031125425 -3.5088033 0 204600 -3.5088033 -3.5088033 0.00048027397 0.00046233961 0.00057229623 0.00040618606 -3.5088033 0 204613 -3.5088033 -3.5088033 0.00014866061 0.00030234099 1.2678988e-05 0.00013096184 -3.5088033 0 Loop time of 1.09631 on 1 procs for 407 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5085592893 -3.50880330321 -3.50880330321 Force two-norm initial, final = 0.0453623 3.89632e-08 Force max component initial, final = 0.0368448 2.22802e-08 Final line search alpha, max atom move = 0.5 1.11401e-08 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84511 | 0.84511 | 0.84511 | 0.0 | 77.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079252 | 0.079252 | 0.079252 | 0.0 | 7.23 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.03 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.08 Other | | 0.1708 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 204613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204613 -3.5064747 -3.5064747 160.14808 -29.559588 23.556996 486.44685 -3.5064747 0 204700 -3.506703 -3.506703 1.491338 1.3153819 1.4112639 1.7473683 -3.506703 0 204800 -3.506703 -3.506703 0.0063879538 0.022290222 -0.034875744 0.031749383 -3.506703 0 204900 -3.506703 -3.506703 -0.00047144328 -0.00040962678 -0.00070038628 -0.00030431678 -3.506703 0 204969 -3.506703 -3.506703 4.1860516e-07 1.2575191e-06 9.6366286e-08 -9.8069915e-08 -3.506703 0 Loop time of 0.970393 on 1 procs for 356 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50647468353 -3.50670303118 -3.50670303118 Force two-norm initial, final = 0.0440144 1.75808e-09 Force max component initial, final = 0.0358431 3.72149e-10 Final line search alpha, max atom move = 0.5 1.86075e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77182 | 0.77182 | 0.77182 | 0.0 | 79.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057508 | 0.057508 | 0.057508 | 0.0 | 5.93 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.14 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 204969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204969 -3.5046194 -3.5046194 146.64233 -32.419348 21.555676 450.79066 -3.5046194 0 205000 -3.5048061 -3.5048061 -8.0779979 2.2715098 -23.054365 -3.4511387 -3.5048061 0 205100 -3.5048113 -3.5048113 -0.44460648 0.72334855 -2.5176803 0.46051235 -3.5048113 0 205200 -3.5048113 -3.5048113 -0.066886636 -0.096183661 -0.011794287 -0.092681959 -3.5048113 0 205300 -3.5048113 -3.5048113 -0.0068328136 -0.0038614346 -0.021765856 0.0051288501 -3.5048113 0 205400 -3.5048113 -3.5048113 -0.00081933114 0.00053058003 -0.0026764526 -0.0003121208 -3.5048113 0 205500 -3.5048113 -3.5048113 -4.6340393e-05 8.3007544e-05 -0.00011403913 -0.00010798959 -3.5048113 0 205600 -3.5048113 -3.5048113 -4.0813346e-06 -2.6988656e-06 -7.6855903e-07 -8.7765791e-06 -3.5048113 0 205687 -3.5048113 -3.5048113 -6.8514199e-08 -5.0391851e-08 -2.5896316e-08 -1.2925443e-07 -3.5048113 0 Loop time of 2.25744 on 1 procs for 718 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50461938466 -3.50481132086 -3.50481132086 Force two-norm initial, final = 0.040517 4.39223e-11 Force max component initial, final = 0.0332317 9.52818e-12 Final line search alpha, max atom move = 0.5 4.76409e-12 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 5.39 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.06 Other | | 0.2597 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 205687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205687 -3.503032 -3.503032 125.81476 -32.155843 20.933449 388.66667 -3.503032 0 205700 -3.5031587 -3.5031587 -66.497845 -38.412636 -107.59971 -53.481194 -3.5031587 0 205800 -3.5031785 -3.5031785 0.19400404 1.0540258 -0.32529132 -0.14672237 -3.5031785 0 205900 -3.5031785 -3.5031785 -0.0057585409 -0.002088659 -0.01157013 -0.0036168338 -3.5031785 0 206000 -3.5031785 -3.5031785 0.00021238136 0.00038513509 -0.00012639797 0.00037840695 -3.5031785 0 206075 -3.5031785 -3.5031785 -2.3185448e-08 -5.4761183e-08 9.5374699e-09 -2.433263e-08 -3.5031785 0 Loop time of 1.50111 on 1 procs for 388 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50303197276 -3.50317853611 -3.50317853611 Force two-norm initial, final = 0.0349839 4.30805e-11 Force max component initial, final = 0.028665 1.01517e-11 Final line search alpha, max atom move = 0.5 5.07584e-12 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085456 | 0.085456 | 0.085456 | 0.0 | 5.69 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1699 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 206075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206075 -3.5017206 -3.5017206 104.71738 -30.02502 18.363151 325.814 -3.5017206 0 206100 -3.5018192 -3.5018192 -28.413763 -18.674285 -45.204582 -21.362421 -3.5018192 0 206200 -3.5018235 -3.5018235 0.83501463 0.19020505 0.44990832 1.8649305 -3.5018235 0 206300 -3.5018235 -3.5018235 0.060527406 0.0148418 0.071804911 0.094935505 -3.5018235 0 206400 -3.5018235 -3.5018235 0.0040913134 0.0053525623 0.0055313433 0.0013900345 -3.5018235 0 206431 -3.5018235 -3.5018235 6.4165069e-06 1.714029e-05 -3.5469017e-05 3.7578248e-05 -3.5018235 0 Loop time of 1.5478 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50172064327 -3.50182354172 -3.50182354172 Force two-norm initial, final = 0.0292414 5.17536e-08 Force max component initial, final = 0.0240393 9.97737e-09 Final line search alpha, max atom move = 0.5 4.98869e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2354 | 1.2354 | 1.2354 | 0.0 | 79.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089594 | 0.089594 | 0.089594 | 0.0 | 5.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.016523 | 0.016523 | 0.016523 | 0.0 | 1.07 Other | | 0.2061 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 206431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206431 -3.5006802 -3.5006802 82.999663 -24.063173 13.358432 259.70373 -3.5006802 0 206500 -3.5007462 -3.5007462 -3.792711 -3.6820487 -4.9433783 -2.7527061 -3.5007462 0 206600 -3.5007462 -3.5007462 0.053360008 -0.054610895 0.026508619 0.1881823 -3.5007462 0 206700 -3.5007462 -3.5007462 0.0016679214 0.0044760649 0.001302017 -0.00077431769 -3.5007462 0 206761 -3.5007462 -3.5007462 0.00037688796 0.00063966627 0.00032997858 0.00016101902 -3.5007462 0 Loop time of 0.879481 on 1 procs for 330 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50068019766 -3.50074620811 -3.50074620811 Force two-norm initial, final = 0.0232445 6.67207e-08 Force max component initial, final = 0.0191681 4.72269e-08 Final line search alpha, max atom move = 1 4.72269e-08 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69703 | 0.69703 | 0.69703 | 0.0 | 79.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068298 | 0.068298 | 0.068298 | 0.0 | 7.77 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.1133 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 206761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206761 -3.4999061 -3.4999061 60.064357 -21.638386 9.1056683 192.72579 -3.4999061 0 206800 -3.4999428 -3.4999428 -3.7186832 5.2943657 6.8933542 -23.343769 -3.4999428 0 206900 -3.4999431 -3.4999431 -0.011778596 -0.051043457 -0.0072972913 0.023004959 -3.4999431 0 207000 -3.4999431 -3.4999431 -0.00019255835 -0.00010496944 -8.3785377e-06 -0.00046432706 -3.4999431 0 207100 -3.4999431 -3.4999431 -2.4028752e-06 -4.7071571e-06 -3.3626186e-06 8.6115008e-07 -3.4999431 0 207119 -3.4999431 -3.4999431 3.2463225e-08 3.7780713e-08 2.3817372e-08 3.5791589e-08 -3.4999431 0 Loop time of 0.901536 on 1 procs for 358 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49990614512 -3.49994306504 -3.49994306504 Force two-norm initial, final = 0.0172488 2.38551e-11 Force max component initial, final = 0.0142286 4.01358e-12 Final line search alpha, max atom move = 0.5 2.00679e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73309 | 0.73309 | 0.73309 | 0.0 | 81.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.35 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.1374 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 207119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207119 -3.4993918 -3.4993918 40.075643 -14.377645 6.471823 128.13275 -3.4993918 0 207200 -3.4994083 -3.4994083 0.065139484 0.056391571 0.035732337 0.10329455 -3.4994083 0 207300 -3.4994083 -3.4994083 0.00027692588 -0.00057356271 0.00077614147 0.00062819889 -3.4994083 0 207400 -3.4994083 -3.4994083 2.7088995e-06 -2.1584545e-06 1.1456168e-05 -1.1710156e-06 -3.4994083 0 207481 -3.4994083 -3.4994083 2.2608619e-09 3.7639496e-09 -2.940602e-09 5.9592379e-09 -3.4994083 0 Loop time of 1.17456 on 1 procs for 362 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49939182728 -3.49940834551 -3.49940834551 Force two-norm initial, final = 0.0114459 2.8955e-12 Force max component initial, final = 0.00946183 7.38298e-13 Final line search alpha, max atom move = 0.5 3.69149e-13 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065696 | 0.065696 | 0.065696 | 0.0 | 5.59 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.1074 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 207481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207481 -3.4991327 -3.4991327 22.296549 -4.1130791 4.0950803 66.907647 -3.4991327 0 207500 -3.4991368 -3.4991368 -4.4659062 -3.3324028 -9.009716 -1.0555997 -3.4991368 0 207600 -3.4991371 -3.4991371 -0.010827475 0.015986144 0.00071965051 -0.049188218 -3.4991371 0 207700 -3.4991371 -3.4991371 -0.00011793148 -0.00033184844 -3.5798683e-05 1.3852693e-05 -3.4991371 0 207800 -3.4991371 -3.4991371 1.4843213e-07 -2.7206198e-08 -2.0456812e-06 2.5181838e-06 -3.4991371 0 207900 -3.4991371 -3.4991371 -4.7389632e-09 -1.372684e-09 -9.2335995e-09 -3.6106062e-09 -3.4991371 0 Loop time of 1.2137 on 1 procs for 419 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49913267844 -3.49913708141 -3.49913708141 Force two-norm initial, final = 0.00590562 7.79984e-13 Force max component initial, final = 0.00494143 6.81993e-13 Final line search alpha, max atom move = 1 6.81993e-13 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99379 | 0.99379 | 0.99379 | 0.0 | 81.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048959 | 0.048959 | 0.048959 | 0.0 | 4.03 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.1698 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 207900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207900 -3.4991259 -3.4991259 -0.26319865 -1.7125797 -0.20842808 1.1314118 -3.4991259 0 208000 -3.4991259 -3.4991259 0.0023785768 0.0030572673 0.001095442 0.0029830211 -3.4991259 0 208100 -3.4991259 -3.4991259 1.6644359e-07 3.7372025e-07 -1.5867847e-07 2.8428898e-07 -3.4991259 0 208200 -3.4991259 -3.4991259 6.0879138e-09 1.9210922e-08 -4.0275636e-09 3.0803832e-09 -3.4991259 0 208300 -3.4991259 -3.4991259 -1.3147971e-10 -6.1935973e-10 -6.8219627e-10 9.0711685e-10 -3.4991259 0 208308 -3.4991259 -3.4991259 6.5773646e-10 2.3778435e-10 4.1147269e-10 1.3239524e-09 -3.4991259 0 Loop time of 1.32013 on 1 procs for 408 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49912593683 -3.49912594274 -3.49912594274 Force two-norm initial, final = 0.000203427 1.25598e-13 Force max component initial, final = 0.000126492 9.77875e-14 Final line search alpha, max atom move = 1 9.77875e-14 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 77.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 7.61 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.1959 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 208308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208308 -3.4993724 -3.4993724 -16.553397 8.5914809 -2.0016893 -56.249982 -3.4993724 0 208400 -3.4993758 -3.4993758 0.6052444 0.31575601 0.5193982 0.98057897 -3.4993758 0 208500 -3.4993758 -3.4993758 -0.0046076266 -0.036428149 -0.0056045277 0.028209797 -3.4993758 0 208600 -3.4993758 -3.4993758 -0.014053102 -0.017914114 -0.0092053059 -0.015039888 -3.4993758 0 208664 -3.4993758 -3.4993758 3.4805991e-06 -3.5627921e-06 1.1862856e-05 2.1417339e-06 -3.4993758 0 Loop time of 1.04399 on 1 procs for 356 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49937238304 -3.49937578561 -3.49937578561 Force two-norm initial, final = 0.00505162 6.22737e-08 Force max component initial, final = 0.00415465 1.35574e-08 Final line search alpha, max atom move = 0.5 6.77872e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88982 | 0.88982 | 0.88982 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 3.93 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.1123 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 208664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208664 -3.4998728 -3.4998728 -36.232263 12.843016 -5.7743299 -115.76548 -3.4998728 0 208700 -3.499887 -3.499887 0.06883559 6.7524506 -3.8420091 -2.7039347 -3.499887 0 208800 -3.4998872 -3.4998872 -0.35844853 0.10307971 -0.54886588 -0.62955943 -3.4998872 0 208900 -3.4998872 -3.4998872 -0.0016080703 -0.0010441872 -0.0017620242 -0.0020179996 -3.4998872 0 209000 -3.4998872 -3.4998872 -0.0003121387 -0.00037727063 -0.00024868761 -0.00031045785 -3.4998872 0 209026 -3.4998872 -3.4998872 3.0952973e-07 -7.4476058e-06 -1.1566728e-06 9.5328677e-06 -3.4998872 0 Loop time of 1.05256 on 1 procs for 362 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49987277865 -3.49988724015 -3.49988724015 Force two-norm initial, final = 0.0103266 1.90963e-09 Force max component initial, final = 0.00854995 7.04057e-10 Final line search alpha, max atom move = 0.5 3.52029e-10 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84975 | 0.84975 | 0.84975 | 0.0 | 80.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051448 | 0.051448 | 0.051448 | 0.0 | 4.89 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.03 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.09 Other | | 0.1501 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 209026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209026 -3.5006324 -3.5006324 -54.422226 17.651158 -8.1854463 -172.73239 -3.5006324 0 209100 -3.5006653 -3.5006653 1.4271154 0.83373053 1.8459188 1.6016969 -3.5006653 0 209200 -3.5006653 -3.5006653 5.6125411e-05 0.00044172279 9.2465641e-05 -0.0003658122 -3.5006653 0 209300 -3.5006653 -3.5006653 7.3108338e-07 9.4046946e-06 -3.529983e-06 -3.6814615e-06 -3.5006653 0 209400 -3.5006653 -3.5006653 4.9264502e-08 1.1756354e-07 1.6833722e-08 1.3396244e-08 -3.5006653 0 209485 -3.5006653 -3.5006653 -2.3010878e-09 -3.6749137e-09 -2.706964e-09 -5.2138573e-10 -3.5006653 0 Loop time of 1.1954 on 1 procs for 459 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 = -3.50063243166 -3.50066530043 -3.50066530043 Force two-norm initial, final = 0.0154131 3.61107e-13 Force max component initial, final = 0.0127555 2.71315e-13 Final line search alpha, max atom move = 1 2.71315e-13 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97542 | 0.97542 | 0.97542 | 0.0 | 81.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063898 | 0.063898 | 0.063898 | 0.0 | 5.35 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.09 Other | | 0.1547 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 209485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209485 -3.5016579 -3.5016579 -73.042443 20.462528 -11.552372 -228.03749 -3.5016579 0 209500 -3.5017115 -3.5017115 12.126664 5.7021371 14.421082 16.256774 -3.5017115 0 209600 -3.5017164 -3.5017164 0.44462722 -0.55278069 1.1438211 0.74284126 -3.5017164 0 209700 -3.5017164 -3.5017164 -0.12628941 -0.21694276 -0.057824092 -0.10410139 -3.5017164 0 209800 -3.5017164 -3.5017164 -0.00023567536 0.0014292188 -0.0010540924 -0.0010821525 -3.5017164 0 209900 -3.5017164 -3.5017164 -0.00010481375 -0.00025976927 2.6778732e-05 -8.1450712e-05 -3.5017164 0 209907 -3.5017164 -3.5017164 2.8449896e-05 2.933091e-05 2.7612089e-05 2.8406688e-05 -3.5017164 0 Loop time of 1.13044 on 1 procs for 422 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 = -3.50165793425 -3.50171644693 -3.50171644693 Force two-norm initial, final = 0.0203631 4.74607e-09 Force max component initial, final = 0.0168361 2.16486e-09 Final line search alpha, max atom move = 1 2.16486e-09 Iterations, force evaluations = 422 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91701 | 0.91701 | 0.91701 | 0.0 | 81.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056204 | 0.056204 | 0.056204 | 0.0 | 4.97 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.08 Other | | 0.156 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 209907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209907 -3.5029545 -3.5029545 -91.150621 24.301229 -15.442755 -282.31034 -3.5029545 0 210000 -3.5030455 -3.5030455 -0.07546207 0.079299279 0.55811514 -0.86380063 -3.5030455 0 210100 -3.5030455 -3.5030455 -0.035542968 -0.051825249 -0.022795717 -0.032007938 -3.5030455 0 210200 -3.5030455 -3.5030455 0.0011022791 -0.0024172849 0.0010993664 0.0046247556 -3.5030455 0 210300 -3.5030455 -3.5030455 4.6458118e-06 3.9958219e-06 4.287593e-06 5.6540206e-06 -3.5030455 0 210400 -3.5030455 -3.5030455 -6.6245506e-08 -7.7943119e-08 -7.4976876e-08 -4.5816523e-08 -3.5030455 0 210428 -3.5030455 -3.5030455 -9.4539865e-10 1.7085844e-11 -6.329512e-10 -2.2203306e-09 -3.5030455 0 Loop time of 1.9518 on 1 procs for 521 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50295454779 -3.50304550696 -3.50304550696 Force two-norm initial, final = 0.0252138 2.56405e-13 Force max component initial, final = 0.0208374 1.63884e-13 Final line search alpha, max atom move = 1 1.63884e-13 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5125 | 1.5125 | 1.5125 | 0.0 | 77.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 6.42 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.02 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.07 Other | | 0.3122 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 210428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210428 -3.5045239 -3.5045239 -107.604 25.078675 -17.958279 -329.9324 -3.5045239 0 210500 -3.504652 -3.504652 8.1537055 9.2104874 7.2359007 8.0147283 -3.504652 0 210600 -3.5046522 -3.5046522 0.10213662 -0.42929475 0.040478139 0.69522646 -3.5046522 0 210700 -3.5046522 -3.5046522 -0.0083187412 -0.006492646 -0.018390214 -7.3363862e-05 -3.5046522 0 210800 -3.5046522 -3.5046522 -0.00035757194 -0.00071799383 -0.00047818997 0.00012346799 -3.5046522 0 210900 -3.5046522 -3.5046522 2.9258871e-05 4.6168922e-05 2.4118393e-05 1.7489298e-05 -3.5046522 0 211000 -3.5046522 -3.5046522 -1.0574814e-07 -1.3084946e-07 -8.3184161e-08 -1.032108e-07 -3.5046522 0 211100 -3.5046522 -3.5046522 -1.0473649e-09 7.5112441e-10 -1.2319806e-09 -2.6612386e-09 -3.5046522 0 211117 -3.5046522 -3.5046522 4.7881005e-10 5.5499823e-10 1.5680447e-09 -6.8661281e-10 -3.5046522 0 Loop time of 2.78126 on 1 procs for 689 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50452390641 -3.50465223317 -3.50465223317 Force two-norm initial, final = 0.0295581 1.56956e-13 Force max component initial, final = 0.024344 1.15656e-13 Final line search alpha, max atom move = 1 1.15656e-13 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2532 | 2.2532 | 2.2532 | 0.0 | 81.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 5.43 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.02 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.06 Other | | 0.3746 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 211117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211117 -3.506353 -3.506353 -121.90296 25.896717 -19.681622 -371.92398 -3.506353 0 211200 -3.5065191 -3.5065191 0.39410718 -0.43842758 0.90642379 0.71432532 -3.5065191 0 211300 -3.5065191 -3.5065191 0.087990071 0.097853155 0.024593962 0.14152309 -3.5065191 0 211400 -3.5065191 -3.5065191 0.0007804871 0.0013122844 0.00084560843 0.0001835685 -3.5065191 0 211481 -3.5065191 -3.5065191 -1.1910227e-05 -1.9731909e-05 2.5005189e-05 -4.100396e-05 -3.5065191 0 Loop time of 1.11133 on 1 procs for 364 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50635304141 -3.50651911291 -3.50651911291 Force two-norm initial, final = 0.0334047 4.92014e-09 Force max component initial, final = 0.0274313 3.02432e-09 Final line search alpha, max atom move = 0.5 1.51216e-09 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95399 | 0.95399 | 0.95399 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057698 | 0.057698 | 0.057698 | 0.0 | 5.19 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.09866 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 211481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211481 -3.508401 -3.508401 -132.40806 24.479084 -19.512644 -402.19061 -3.508401 0 211500 -3.5085843 -3.5085843 10.308113 18.290084 -15.971417 28.605673 -3.5085843 0 211600 -3.5085993 -3.5085993 -1.3075621 -0.51634096 -1.9194967 -1.4868486 -3.5085993 0 211700 -3.5085993 -3.5085993 -0.019150806 0.028981707 -0.0068654537 -0.079568673 -3.5085993 0 211800 -3.5085993 -3.5085993 0.0025554151 -0.0023886611 0.0071170603 0.0029378461 -3.5085993 0 211900 -3.5085993 -3.5085993 -4.641818e-05 -6.7933034e-05 -1.4055746e-05 -5.7265761e-05 -3.5085993 0 212000 -3.5085993 -3.5085993 -8.6122515e-08 -1.0246552e-07 -5.7603392e-08 -9.8298631e-08 -3.5085993 0 212022 -3.5085993 -3.5085993 -2.2792734e-08 8.9470529e-09 -7.4403553e-08 -2.9217013e-09 -3.5085993 0 Loop time of 1.93376 on 1 procs for 541 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5084009938 -3.50859932202 -3.50859932202 Force two-norm initial, final = 0.0362217 6.85715e-12 Force max component initial, final = 0.0296503 5.48288e-12 Final line search alpha, max atom move = 1 5.48288e-12 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 81.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 5.82 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.06 Other | | 0.2463 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 212022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212022 -3.5105787 -3.5105787 -136.03442 20.043463 -17.562176 -410.58455 -3.5105787 0 212100 -3.5107912 -3.5107912 -0.052895913 1.4441037 -0.0090899672 -1.5937014 -3.5107912 0 212200 -3.5107913 -3.5107913 0.02203517 -0.011574779 0.031737642 0.045942646 -3.5107913 0 212300 -3.5107913 -3.5107913 -0.00036344478 -0.00048818559 -0.00015084899 -0.00045129977 -3.5107913 0 212400 -3.5107913 -3.5107913 1.2267784e-05 3.2902092e-06 2.0749955e-05 1.2763189e-05 -3.5107913 0 212500 -3.5107913 -3.5107913 6.6618062e-08 -6.8128576e-08 1.6277289e-07 1.0520987e-07 -3.5107913 0 212600 -3.5107913 -3.5107913 2.6417382e-09 6.8361128e-09 -8.501757e-10 1.9392774e-09 -3.5107913 0 212621 -3.5107913 -3.5107913 -9.0713793e-10 7.3149968e-10 -1.4027118e-09 -2.0502017e-09 -3.5107913 0 Loop time of 2.13236 on 1 procs for 599 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51057866454 -3.51079127425 -3.51079127425 Force two-norm initial, final = 0.0371717 2.85505e-13 Force max component initial, final = 0.0302546 1.51081e-13 Final line search alpha, max atom move = 1 1.51081e-13 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7529 | 1.7529 | 1.7529 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095059 | 0.095059 | 0.095059 | 0.0 | 4.46 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.02 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.06 Other | | 0.2829 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 212621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212621 -3.5127222 -3.5127222 -130.71782 10.878707 -12.096521 -390.93566 -3.5127222 0 212700 -3.5129172 -3.5129172 -3.4173784 -0.6572046 -0.65776216 -8.9371685 -3.5129172 0 212800 -3.5129173 -3.5129173 -0.15326423 0.19401016 -0.056007819 -0.59779503 -3.5129173 0 212900 -3.5129173 -3.5129173 -0.0024063772 -0.0017071969 0.0010300738 -0.0065420085 -3.5129173 0 212976 -3.5129173 -3.5129173 2.2254393e-06 0.00015808397 -0.00019660783 4.520017e-05 -3.5129173 0 Loop time of 1.55034 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51272221822 -3.51291733278 -3.51291733278 Force two-norm initial, final = 0.0355073 4.62836e-08 Force max component initial, final = 0.0287929 1.44748e-08 Final line search alpha, max atom move = 0.5 7.23739e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073582 | 0.073582 | 0.073582 | 0.0 | 4.75 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.1756 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 212976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212976 -3.5145735 -3.5145735 -112.68695 -2.350934 -4.5224639 -331.18746 -3.5145735 0 213000 -3.514705 -3.514705 -14.022681 -17.106474 -16.883308 -8.0782605 -3.514705 0 213100 -3.5147113 -3.5147113 0.41077996 0.48644567 0.7455962 0.00029802164 -3.5147113 0 213200 -3.5147113 -3.5147113 -0.0018721412 0.00018446841 -0.017679968 0.011879076 -3.5147113 0 213300 -3.5147113 -3.5147113 -0.00066185987 -0.00047658371 -0.00052290357 -0.00098609232 -3.5147113 0 213332 -3.5147113 -3.5147113 6.7005584e-07 6.6461065e-06 -8.0170824e-06 3.3811434e-06 -3.5147113 0 Loop time of 1.85477 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51457354053 -3.51471128254 -3.51471128254 Force two-norm initial, final = 0.0300866 8.19453e-09 Force max component initial, final = 0.0243815 1.65537e-09 Final line search alpha, max atom move = 0.5 8.27685e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 7.86 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.05 Other | | 0.17 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 213332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213332 -3.5158041 -3.5158041 -73.252671 -14.608811 7.1729237 -212.32213 -3.5158041 0 213400 -3.5158603 -3.5158603 -0.077905186 0.98422592 -0.82754281 -0.39039867 -3.5158603 0 213500 -3.5158603 -3.5158603 0.01171653 0.066985104 0.011341426 -0.043176939 -3.5158603 0 213600 -3.5158603 -3.5158603 0.00012874646 -1.4822958e-05 0.00085346494 -0.00045240259 -3.5158603 0 213700 -3.5158603 -3.5158603 1.6635181e-06 1.4328068e-06 1.2894538e-06 2.2682937e-06 -3.5158603 0 213800 -3.5158603 -3.5158603 4.1960682e-08 -2.264441e-09 5.3504636e-08 7.464185e-08 -3.5158603 0 213864 -3.5158603 -3.5158603 2.6848048e-09 8.2711822e-09 -7.9414018e-09 7.7246342e-09 -3.5158603 0 Loop time of 2.45179 on 1 procs for 532 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580406026 -3.51586028876 -3.51586028876 Force two-norm initial, final = 0.0194405 1.09476e-12 Force max component initial, final = 0.0156252 6.08526e-13 Final line search alpha, max atom move = 1 6.08526e-13 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0095 | 2.0095 | 2.0095 | 0.0 | 81.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 4.43 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.06 Other | | 0.332 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 213864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213864 -3.5161281 -3.5161281 -18.794718 -29.557047 23.709058 -50.536164 -3.5161281 0 213900 -3.5161312 -3.5161312 -0.60492536 -4.0243639 0.47399903 1.7355888 -3.5161312 0 213987 -3.5161312 -3.5161312 0.00014323874 0.0003746169 0.00088040736 -0.00082530804 -3.5161312 0 Loop time of 0.332199 on 1 procs for 123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51612808871 -3.5161312347 -3.5161312347 Force two-norm initial, final = 0.00540648 1.77454e-07 Force max component initial, final = 0.00371823 6.47699e-08 Final line search alpha, max atom move = 1 6.47699e-08 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26714 | 0.26714 | 0.26714 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 6.22 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.11 Other | | 0.04397 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 213987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213987 -3.5154941 -3.5154941 39.557567 -45.08353 41.387903 122.36833 -3.5154941 0 214000 -3.5155105 -3.5155105 12.001587 2.1744264 -2.3844357 36.214769 -3.5155105 0 214100 -3.515512 -3.515512 0.00069335288 -0.03711196 -0.42245221 0.46164423 -3.515512 0 214200 -3.515512 -3.515512 0.00068009421 0.00065232977 0.00062138926 0.0007665636 -3.515512 0 214300 -3.515512 -3.515512 -1.1106148e-07 5.0787877e-07 4.7659054e-07 -1.3176538e-06 -3.515512 0 214400 -3.515512 -3.515512 -1.8280446e-07 3.8699064e-07 -5.8916516e-07 -3.4623886e-07 -3.515512 0 214500 -3.515512 -3.515512 -5.0967438e-10 -9.1809696e-10 -6.8942988e-10 7.8503715e-11 -3.515512 0 214543 -3.515512 -3.515512 8.4951177e-10 5.2192503e-10 1.423509e-09 6.0310134e-10 -3.515512 0 Loop time of 2.57918 on 1 procs for 556 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51549409853 -3.51551195412 -3.51551195412 Force two-norm initial, final = 0.0121332 1.46565e-13 Force max component initial, final = 0.00900284 1.04733e-13 Final line search alpha, max atom move = 1 1.04733e-13 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0443 | 2.0443 | 2.0443 | 0.0 | 79.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1716 | 0.1716 | 0.1716 | 0.0 | 6.65 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.02 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.06 Other | | 0.3613 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 214543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214543 -3.5141323 -3.5141323 90.96833 -47.97193 51.249849 269.62707 -3.5141323 0 214600 -3.5142117 -3.5142117 3.502831 1.0225139 5.6099645 3.8760147 -3.5142117 0 214700 -3.5142117 -3.5142117 0.0092473189 0.0063585799 0.0060035273 0.01537985 -3.5142117 0 214800 -3.5142117 -3.5142117 -0.00049297132 -0.00038620989 -0.00045716865 -0.00063553541 -3.5142117 0 214900 -3.5142117 -3.5142117 -7.5620326e-08 -1.0482331e-07 -7.912366e-08 -4.2914005e-08 -3.5142117 0 215000 -3.5142117 -3.5142117 9.2352897e-08 1.7846635e-07 6.440204e-08 3.4190305e-08 -3.5142117 0 215100 -3.5142117 -3.5142117 -1.8933158e-09 -1.5337489e-09 -1.4892533e-10 -3.9972732e-09 -3.5142117 0 215106 -3.5142117 -3.5142117 -2.0767598e-09 -2.0029148e-09 -3.9425323e-09 -2.8483242e-10 -3.5142117 0 Loop time of 2.46297 on 1 procs for 563 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51413226661 -3.51421174369 -3.51421174369 Force two-norm initial, final = 0.0251977 4.23476e-13 Force max component initial, final = 0.0198391 2.90138e-13 Final line search alpha, max atom move = 1 2.90138e-13 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9427 | 1.9427 | 1.9427 | 0.0 | 78.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12715 | 0.12715 | 0.12715 | 0.0 | 5.16 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.02 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.06 Other | | 0.3911 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 215106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215106 -3.5124005 -3.5124005 120.8223 -53.298381 55.984889 359.78038 -3.5124005 0 215200 -3.5125351 -3.5125351 3.1204185 1.2059522 8.0299858 0.1253175 -3.5125351 0 215300 -3.5125353 -3.5125353 -0.19730456 -0.51193088 -0.40253296 0.32255016 -3.5125353 0 215400 -3.5125353 -3.5125353 0.058955672 0.11016683 0.092008003 -0.025307821 -3.5125353 0 215500 -3.5125353 -3.5125353 0.0064759076 0.0066064376 0.0070894186 0.0057318665 -3.5125353 0 215600 -3.5125353 -3.5125353 -7.6331362e-06 -7.0553399e-06 -2.3024038e-06 -1.3541665e-05 -3.5125353 0 215700 -3.5125353 -3.5125353 6.0429183e-08 -5.1324536e-08 9.0082206e-08 1.4252988e-07 -3.5125353 0 215780 -3.5125353 -3.5125353 -1.9051355e-09 -2.5869806e-09 -2.5174626e-09 -6.1096317e-10 -3.5125353 0 Loop time of 2.84555 on 1 procs for 674 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51240054263 -3.51253534814 -3.51253534814 Force two-norm initial, final = 0.0332577 3.24723e-13 Force max component initial, final = 0.0264794 1.90493e-13 Final line search alpha, max atom move = 1 1.90493e-13 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2853 | 2.2853 | 2.2853 | 0.0 | 80.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21653 | 0.21653 | 0.21653 | 0.0 | 7.61 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.02 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.06 Other | | 0.3417 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 215780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215780 -3.5112739 -3.5112739 87.361132 19.044755 -9.0602433 252.09888 -3.5112739 0 215800 -3.5113369 -3.5113369 -33.584838 -39.109942 -25.828481 -35.81609 -3.5113369 0 215900 -3.5113409 -3.5113409 -0.48561072 -1.1143287 -1.0035078 0.66100433 -3.5113409 0 216000 -3.511341 -3.511341 -0.077116024 -0.069186953 -0.07427337 -0.087887749 -3.511341 0 216100 -3.511341 -3.511341 -0.00037683014 0.00027787347 0.00039610489 -0.0018044688 -3.511341 0 216200 -3.511341 -3.511341 -0.00012775172 -0.00020483523 -4.8631852e-05 -0.00012978808 -3.511341 0 216218 -3.511341 -3.511341 -2.2482281e-05 -1.1502422e-05 -3.4022363e-05 -2.1922058e-05 -3.511341 0 Loop time of 1.30881 on 1 procs for 438 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 = -3.51127387585 -3.51134095092 -3.51134095092 Force two-norm initial, final = 0.022968 3.61928e-09 Force max component initial, final = 0.0185605 2.50558e-09 Final line search alpha, max atom move = 1 2.50558e-09 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0812 | 1.0812 | 1.0812 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052826 | 0.052826 | 0.052826 | 0.0 | 4.04 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.04 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.08 Other | | 0.1733 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 216218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216218 -3.5093114 -3.5093114 136.22029 -49.742708 47.339831 411.06374 -3.5093114 0 216300 -3.5094818 -3.5094818 0.84585215 1.1205883 0.061596082 1.3553721 -3.5094818 0 216400 -3.5094818 -3.5094818 0.0015120397 0.0046555687 0.00063234909 -0.00075179865 -3.5094818 0 216500 -3.5094818 -3.5094818 3.8151202e-05 6.9645118e-05 4.5076536e-05 -2.6804853e-07 -3.5094818 0 216600 -3.5094818 -3.5094818 5.9195138e-07 -1.1081078e-07 2.0969797e-06 -2.103148e-07 -3.5094818 0 216700 -3.5094818 -3.5094818 9.0337564e-09 9.1940851e-09 7.9086987e-09 9.9984852e-09 -3.5094818 0 216765 -3.5094818 -3.5094818 -1.0052123e-09 -3.438375e-10 -1.1457543e-09 -1.5260451e-09 -3.5094818 0 Loop time of 2.45293 on 1 procs for 547 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50931137548 -3.50948183559 -3.50948183559 Force two-norm initial, final = 0.0376843 1.69913e-13 Force max component initial, final = 0.0302718 1.12375e-13 Final line search alpha, max atom move = 1 1.12375e-13 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9217 | 1.9217 | 1.9217 | 0.0 | 78.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17596 | 0.17596 | 0.17596 | 0.0 | 7.17 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.06 Other | | 0.3535 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 216765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216765 -3.5075983 -3.5075983 132.4776 -41.943379 42.940744 396.43545 -3.5075983 0 216800 -3.5077478 -3.5077478 11.084177 -21.702974 13.041808 41.913695 -3.5077478 0 216900 -3.5077512 -3.5077512 -0.28099598 0.13562035 -0.78247252 -0.19613578 -3.5077512 0 217000 -3.5077512 -3.5077512 0.0064980561 0.0088767254 0.0062659164 0.0043515265 -3.5077512 0 217100 -3.5077512 -3.5077512 -0.00056701226 -0.00083186461 0.00023675731 -0.0011059295 -3.5077512 0 217119 -3.5077512 -3.5077512 -1.9707397e-06 -1.2870912e-05 4.2150941e-06 2.7435988e-06 -3.5077512 0 Loop time of 1.09052 on 1 procs for 354 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50759830834 -3.50775122834 -3.50775122834 Force two-norm initial, final = 0.0359603 7.84545e-09 Force max component initial, final = 0.0292061 1.96908e-09 Final line search alpha, max atom move = 0.5 9.84541e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92653 | 0.92653 | 0.92653 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071126 | 0.071126 | 0.071126 | 0.0 | 6.52 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.03 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.08 Other | | 0.09173 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 217119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217119 -3.5061156 -3.5061156 113.99017 -40.269836 36.545287 345.69504 -3.5061156 0 217200 -3.5062341 -3.5062341 0.66868171 0.68951918 0.064353099 1.2521728 -3.5062341 0 217300 -3.5062341 -3.5062341 0.0090466997 0.012581139 0.012560374 0.0019985867 -3.5062341 0 Loop time of 0.355411 on 1 procs for 181 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50611564769 -3.5062341003 -3.5062341003 Force two-norm initial, final = 0.0314104 1.81453e-06 Force max component initial, final = 0.025478 9.27631e-07 Final line search alpha, max atom move = 1 9.27631e-07 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29413 | 0.29413 | 0.29413 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 5.06 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.09 Other | | 0.0429 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 217300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217300 -3.5048915 -3.5048915 95.386315 -32.572485 29.59218 289.13925 -3.5048915 0 217400 -3.5049746 -3.5049746 -0.45676701 -0.62901347 -0.26335121 -0.47793636 -3.5049746 0 217500 -3.5049746 -3.5049746 0.00057427009 0.002154399 -0.00077829619 0.00034670747 -3.5049746 0 217600 -3.5049746 -3.5049746 8.9316155e-05 2.4974086e-05 0.00012320996 0.00011976442 -3.5049746 0 217655 -3.5049746 -3.5049746 -1.4090084e-08 -3.4437298e-07 -7.1001937e-07 1.0121221e-06 -3.5049746 0 Loop time of 0.969758 on 1 procs for 355 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50489151032 -3.50497461222 -3.50497461222 Force two-norm initial, final = 0.0261756 2.54906e-10 Force max component initial, final = 0.0213173 7.46196e-11 Final line search alpha, max atom move = 0.5 3.73098e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83511 | 0.83511 | 0.83511 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03942 | 0.03942 | 0.03942 | 0.0 | 4.06 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.07 Other | | 0.09433 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 217655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217655 -3.5039377 -3.5039377 73.739205 -27.447429 22.662472 226.00257 -3.5039377 0 217700 -3.5039887 -3.5039887 -0.48301485 -1.340127 -3.2094543 3.1005367 -3.5039887 0 217800 -3.503989 -3.503989 0.29784148 0.22889872 0.2891924 0.37543333 -3.503989 0 217900 -3.503989 -3.503989 0.0013338082 0.0028216705 0.0077335061 -0.0065537519 -3.503989 0 218000 -3.503989 -3.503989 -0.00025248079 -0.00024607472 -0.00026219573 -0.00024917193 -3.503989 0 218011 -3.503989 -3.503989 -1.6453815e-07 5.6288177e-09 -3.6869143e-07 -1.3055182e-07 -3.503989 0 Loop time of 1.28226 on 1 procs for 356 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50393769563 -3.50398901592 -3.50398901592 Force two-norm initial, final = 0.0204337 3.88379e-09 Force max component initial, final = 0.0166675 9.56372e-10 Final line search alpha, max atom move = 0.5 4.78186e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1032 | 1.1032 | 1.1032 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060358 | 0.060358 | 0.060358 | 0.0 | 4.71 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1177 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 218011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218011 -3.5032557 -3.5032557 54.080991 -21.247499 16.982148 166.50832 -3.5032557 0 218100 -3.5032827 -3.5032827 -0.081034807 -0.030613431 0.13254203 -0.34503302 -3.5032827 0 218200 -3.5032827 -3.5032827 0.0054761233 -0.013223993 0.0043754723 0.02527689 -3.5032827 0 218300 -3.5032827 -3.5032827 -0.00013578109 -7.8482938e-05 0.00049210099 -0.00082096133 -3.5032827 0 218362 -3.5032827 -3.5032827 6.038224e-05 9.8593423e-05 9.2332328e-05 -9.7790307e-06 -3.5032827 0 Loop time of 1.18858 on 1 procs for 351 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50325567024 -3.5032826609 -3.5032826609 Force two-norm initial, final = 0.0149049 1.19973e-08 Force max component initial, final = 0.0122828 7.27443e-09 Final line search alpha, max atom move = 1 7.27443e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97568 | 0.97568 | 0.97568 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081419 | 0.081419 | 0.081419 | 0.0 | 6.85 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.08 Other | | 0.1303 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 218362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218362 -3.5028471 -3.5028471 32.237915 -10.336452 9.5586342 97.491564 -3.5028471 0 218400 -3.5028568 -3.5028568 6.8942388 7.8052919 5.0886783 7.7887463 -3.5028568 0 218500 -3.5028569 -3.5028569 -0.14109694 -0.26644639 -0.11287382 -0.043970626 -3.5028569 0 218583 -3.5028569 -3.5028569 0.026460876 0.034337111 0.029750919 0.015294598 -3.5028569 0 Loop time of 0.900136 on 1 procs for 221 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50284713249 -3.5028569082 -3.5028569082 Force two-norm initial, final = 0.00876882 3.85557e-06 Force max component initial, final = 0.00719296 2.5337e-06 Final line search alpha, max atom move = 1 2.5337e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69977 | 0.69977 | 0.69977 | 0.0 | 77.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05492 | 0.05492 | 0.05492 | 0.0 | 6.10 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.05 Other | | 0.1449 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 218583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218583 -3.5027074 -3.5027074 11.322629 -4.309117 4.1519139 34.125089 -3.5027074 0 218600 -3.5027085 -3.5027085 0.14841289 -3.5357461 1.4027657 2.5782191 -3.5027085 0 218700 -3.5027086 -3.5027086 0.0013567539 -0.020063775 0.0072031405 0.016930896 -3.5027086 0 218729 -3.5027086 -3.5027086 -0.0013272538 -0.00054616465 -0.0014734749 -0.0019621217 -3.5027086 0 Loop time of 0.365838 on 1 procs for 146 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50270736143 -3.5027085724 -3.5027085724 Force two-norm initial, final = 0.00307208 1.95892e-07 Force max component initial, final = 0.00251803 1.44782e-07 Final line search alpha, max atom move = 1 1.44782e-07 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30757 | 0.30757 | 0.30757 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018316 | 0.018316 | 0.018316 | 0.0 | 5.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.03948 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 218729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218729 -3.5028364 -3.5028364 -9.9122739 3.1111469 -3.0672154 -29.780753 -3.5028364 0 218800 -3.5028372 -3.5028372 0.16943641 0.12483028 0.14483564 0.23864331 -3.5028372 0 218900 -3.5028372 -3.5028372 4.5974803e-05 3.6930299e-05 -9.3699444e-05 0.00019469355 -3.5028372 0 219000 -3.5028372 -3.5028372 -7.5222844e-08 -5.1805276e-07 -6.8915176e-07 9.8153599e-07 -3.5028372 0 219081 -3.5028372 -3.5028372 -8.3412832e-10 2.9536039e-11 4.4530514e-09 -6.9849724e-09 -3.5028372 0 Loop time of 1.11801 on 1 procs for 352 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50283637262 -3.50283724803 -3.50283724803 Force two-norm initial, final = 0.00263429 9.3768e-13 Force max component initial, final = 0.00219756 5.1543e-13 Final line search alpha, max atom move = 1 5.1543e-13 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96964 | 0.96964 | 0.96964 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045557 | 0.045557 | 0.045557 | 0.0 | 4.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.1019 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 219081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219081 -3.5032353 -3.5032353 -29.056552 12.055873 -9.7753268 -89.450203 -3.5032353 0 219100 -3.5032431 -3.5032431 -2.1310546 -1.8613866 1.9723615 -6.5041387 -3.5032431 0 219200 -3.5032438 -3.5032438 -0.5711102 -0.67008044 -0.3226965 -0.72055365 -3.5032438 0 219300 -3.5032438 -3.5032438 0.0029167053 -0.0083142329 -0.0045147482 0.021579097 -3.5032438 0 219400 -3.5032438 -3.5032438 0.00011477275 0.00044932717 0.00031857513 -0.00042358405 -3.5032438 0 219437 -3.5032438 -3.5032438 -1.7706496e-08 -6.0947069e-07 8.3966888e-07 -2.8331768e-07 -3.5032438 0 Loop time of 0.976324 on 1 procs for 356 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50323528084 -3.50324380193 -3.50324380193 Force two-norm initial, final = 0.00803579 7.60404e-09 Force max component initial, final = 0.00660042 1.91834e-09 Final line search alpha, max atom move = 0.5 9.59168e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8093 | 0.8093 | 0.8093 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054522 | 0.054522 | 0.054522 | 0.0 | 5.58 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.03 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.1115 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 219437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219437 -3.5039051 -3.5039051 -47.229237 18.735301 -14.199189 -146.22382 -3.5039051 0 219500 -3.503929 -3.503929 -2.2518229 -4.552904 -1.4921054 -0.71045926 -3.503929 0 219600 -3.503929 -3.503929 -0.47646037 -0.061419223 -0.32701393 -1.040948 -3.503929 0 219700 -3.503929 -3.503929 0.00049529541 -0.0057630533 0.015611169 -0.0083622293 -3.503929 0 219792 -3.503929 -3.503929 -8.5137954e-07 1.7908614e-05 -0.00014369462 0.00012323186 -3.503929 0 Loop time of 1.28102 on 1 procs for 355 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50390508669 -3.50392902393 -3.50392902393 Force two-norm initial, final = 0.0131804 4.99224e-08 Force max component initial, final = 0.0107886 1.06003e-08 Final line search alpha, max atom move = 0.5 5.30014e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045434 | 0.045434 | 0.045434 | 0.0 | 3.55 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.1535 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 219792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219792 -3.5048472 -3.5048472 -65.871233 24.00917 -19.855815 -201.76705 -3.5048472 0 219800 -3.5048851 -3.5048851 -16.581997 -25.222359 -5.0005787 -19.523052 -3.5048851 0 219900 -3.5048932 -3.5048932 -0.0051614209 -0.9259592 0.45912614 0.4513488 -3.5048932 0 220000 -3.5048932 -3.5048932 -0.0048959448 -0.0062071354 -0.0077300579 -0.00075064103 -3.5048932 0 220100 -3.5048932 -3.5048932 -0.00018533629 0.00014267857 -0.0001018521 -0.00059683533 -3.5048932 0 220147 -3.5048932 -3.5048932 1.114931e-06 2.7022522e-06 -3.1505306e-06 3.7930713e-06 -3.5048932 0 Loop time of 1.12412 on 1 procs for 355 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50484724151 -3.50489324789 -3.50489324789 Force two-norm initial, final = 0.0181979 1.89268e-09 Force max component initial, final = 0.014884 4.06322e-10 Final line search alpha, max atom move = 0.5 2.03161e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8879 | 0.8879 | 0.8879 | 0.0 | 78.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 3.51 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.06 Other | | 0.1958 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 220147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220147 -3.5060588 -3.5060588 -83.825758 27.896944 -25.650164 -253.72405 -3.5060588 0 220200 -3.5061328 -3.5061328 1.7007195 1.5119676 2.1363189 1.4538719 -3.5061328 0 220300 -3.506133 -3.506133 -0.018758042 0.010878598 0.01733831 -0.084491033 -3.506133 0 220400 -3.506133 -3.506133 0.0019694276 0.0027177307 0.0026512674 0.00053928457 -3.506133 0 220500 -3.506133 -3.506133 -4.9970341e-07 7.2537123e-06 -1.2738237e-05 3.9854147e-06 -3.506133 0 220551 -3.506133 -3.506133 4.1653089e-07 4.0870934e-07 4.2346006e-07 4.1742327e-07 -3.506133 0 Loop time of 1.46182 on 1 procs for 404 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50605875046 -3.50613296184 -3.50613296184 Force two-norm initial, final = 0.0229025 3.28569e-10 Force max component initial, final = 0.0187123 6.76273e-11 Final line search alpha, max atom move = 0.5 3.38136e-11 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 81.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086279 | 0.086279 | 0.086279 | 0.0 | 5.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.1809 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 220551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220551 -3.5075268 -3.5075268 -97.29735 34.413823 -29.464603 -296.84127 -3.5075268 0 220600 -3.5076314 -3.5076314 2.7755906 0.021769061 6.0531416 2.2518611 -3.5076314 0 220700 -3.5076316 -3.5076316 0.012913693 0.014259565 0.010582431 0.013899083 -3.5076316 0 220800 -3.5076316 -3.5076316 4.6143725e-05 5.5204765e-05 3.873212e-05 4.4494289e-05 -3.5076316 0 220895 -3.5076316 -3.5076316 -2.0282139e-06 -3.3436916e-06 -7.765403e-07 -1.9644097e-06 -3.5076316 0 Loop time of 1.26921 on 1 procs for 344 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50752681284 -3.50763163868 -3.50763163868 Force two-norm initial, final = 0.0269195 3.02003e-10 Force max component initial, final = 0.0218857 2.46424e-10 Final line search alpha, max atom move = 1 2.46424e-10 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 79.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 8.21 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.07 Other | | 0.1526 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 220895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220895 -3.5092145 -3.5092145 -109.13853 37.951634 -33.437287 -331.92994 -3.5092145 0 220900 -3.5093032 -3.5093032 -43.223102 -33.878906 -32.626023 -63.164377 -3.5093032 0 221000 -3.5093486 -3.5093486 -1.2682147 -1.4310306 -0.71398222 -1.6596315 -3.5093486 0 221100 -3.5093486 -3.5093486 8.0559653e-05 0.023242058 -0.011704572 -0.011295807 -3.5093486 0 221200 -3.5093486 -3.5093486 0.0024830014 0.0031564547 0.00027818776 0.0040143616 -3.5093486 0 221234 -3.5093486 -3.5093486 -0.0002974126 -0.00055356218 -0.00020786432 -0.00013081131 -3.5093486 0 Loop time of 1.60883 on 1 procs for 339 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50921452154 -3.50934859746 -3.50934859746 Force two-norm initial, final = 0.0301731 5.06139e-08 Force max component initial, final = 0.0244643 4.07798e-08 Final line search alpha, max atom move = 1 4.07798e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 82.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079682 | 0.079682 | 0.079682 | 0.0 | 4.95 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.06 Other | | 0.205 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 221234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221234 -3.5110495 -3.5110495 -118.71144 37.6513 -40.201893 -353.58374 -3.5110495 0 221300 -3.5112021 -3.5112021 -7.593941 -3.7110387 -6.4827415 -12.588043 -3.5112021 0 221400 -3.5112024 -3.5112024 -0.89445647 -1.0962404 -0.33201976 -1.2551093 -3.5112024 0 221500 -3.5112024 -3.5112024 -0.038738277 -0.048774856 -0.032289768 -0.035150207 -3.5112024 0 221589 -3.5112024 -3.5112024 1.5170423e-06 -0.00025686972 0.00028273153 -2.1310681e-05 -3.5112024 0 Loop time of 1.131 on 1 procs for 355 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51104946696 -3.51120240457 -3.51120240457 Force two-norm initial, final = 0.0321675 4.78915e-08 Force max component initial, final = 0.0260502 2.08231e-08 Final line search alpha, max atom move = 0.5 1.04116e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92642 | 0.92642 | 0.92642 | 0.0 | 81.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055586 | 0.055586 | 0.055586 | 0.0 | 4.91 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.1481 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 221589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221589 -3.5128931 -3.5128931 -115.45582 38.234992 -41.127411 -343.47504 -3.5128931 0 221600 -3.5130196 -3.5130196 -123.78441 -147.51606 -157.89601 -65.941157 -3.5130196 0 221700 -3.5130401 -3.5130401 4.5700292 2.3951599 1.8176833 9.4972443 -3.5130401 0 221800 -3.5130405 -3.5130405 1.3714505 0.92147839 1.6429868 1.5498864 -3.5130405 0 221900 -3.5130405 -3.5130405 0.17406658 0.1793041 0.14446489 0.19843076 -3.5130405 0 222000 -3.5130405 -3.5130405 -0.0023032216 -0.0039102218 -0.0027445931 -0.00025484977 -3.5130405 0 222100 -3.5130405 -3.5130405 -1.8354784e-05 -1.6626127e-05 -6.6158792e-06 -3.1822345e-05 -3.5130405 0 222152 -3.5130405 -3.5130405 -1.4901325e-06 6.9476797e-07 -3.392267e-07 -4.8259389e-06 -3.5130405 0 Loop time of 2.53132 on 1 procs for 563 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51289313608 -3.51304054551 -3.51304054551 Force two-norm initial, final = 0.0314233 4.1165e-10 Force max component initial, final = 0.0252952 3.55429e-10 Final line search alpha, max atom move = 1 3.55429e-10 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.109 | 2.109 | 2.109 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17179 | 0.17179 | 0.17179 | 0.0 | 6.79 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.05 Other | | 0.2489 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 222152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222152 -3.5145172 -3.5145172 -101.97946 33.65212 -40.678776 -298.91171 -3.5145172 0 222200 -3.514627 -3.514627 -0.69900278 -13.942108 15.123372 -3.2782719 -3.514627 0 222300 -3.5146274 -3.5146274 -0.1003592 -0.060002217 -0.019170391 -0.22190498 -3.5146274 0 222400 -3.5146274 -3.5146274 0.00056668507 0.000619777 0.00099970471 8.0573502e-05 -3.5146274 0 222500 -3.5146274 -3.5146274 -2.4555055e-06 -3.828051e-06 -2.2479588e-06 -1.2905066e-06 -3.5146274 0 222600 -3.5146274 -3.5146274 5.6797939e-09 4.6343193e-08 -5.3438069e-08 2.4134258e-08 -3.5146274 0 222649 -3.5146274 -3.5146274 1.8788414e-09 -3.1209805e-10 -8.0367554e-09 1.3985377e-08 -3.5146274 0 Loop time of 1.85397 on 1 procs for 497 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51451721793 -3.5146273658 -3.5146273658 Force two-norm initial, final = 0.0273725 1.23977e-12 Force max component initial, final = 0.0220049 1.02963e-12 Final line search alpha, max atom move = 1 1.02963e-12 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 79.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 5.64 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.05 Other | | 0.2802 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 222649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222649 -3.5156145 -3.5156145 -65.041326 30.687335 -32.663775 -193.14754 -3.5156145 0 222700 -3.5156613 -3.5156613 -0.066720532 -0.17817828 -0.26164889 0.23966557 -3.5156613 0 222800 -3.5156614 -3.5156614 -0.041013923 -0.088181097 -0.24493433 0.21007366 -3.5156614 0 222900 -3.5156614 -3.5156614 0.0068243579 0.0035830766 0.0090570762 0.007832921 -3.5156614 0 223000 -3.5156614 -3.5156614 -2.5939954e-05 -1.9798824e-05 -3.2554863e-05 -2.5466176e-05 -3.5156614 0 223004 -3.5156614 -3.5156614 1.1498863e-07 2.7355693e-05 1.0825443e-05 -3.783617e-05 -3.5156614 0 Loop time of 1.00964 on 1 procs for 355 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51561445343 -3.51566136539 -3.51566136539 Force two-norm initial, final = 0.0179862 4.09979e-09 Force max component initial, final = 0.0142143 2.78463e-09 Final line search alpha, max atom move = 0.5 1.39231e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77867 | 0.77867 | 0.77867 | 0.0 | 77.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072197 | 0.072197 | 0.072197 | 0.0 | 7.15 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.1577 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 223004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223004 -3.5158705 -3.5158705 -13.571682 20.973018 -19.708065 -41.979999 -3.5158705 0 223100 -3.5158728 -3.5158728 0.07910626 0.3019293 -0.14451561 0.079905085 -3.5158728 0 223164 -3.5158728 -3.5158728 0.0012978164 0.0011201208 0.00076058627 0.0020127421 -3.5158728 0 Loop time of 0.499228 on 1 procs for 160 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51587054855 -3.51587275234 -3.51587275234 Force two-norm initial, final = 0.00438956 2.6986e-07 Force max component initial, final = 0.00308882 1.48096e-07 Final line search alpha, max atom move = 1 1.48096e-07 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38516 | 0.38516 | 0.38516 | 0.0 | 77.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028513 | 0.028513 | 0.028513 | 0.0 | 5.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.06 Other | | 0.08525 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 223164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223164 -3.5151492 -3.5151492 48.396873 9.5428327 -3.3177211 138.96551 -3.5151492 0 223200 -3.5151708 -3.5151708 -3.7605224 1.0679909 -15.367909 3.0183504 -3.5151708 0 223300 -3.515171 -3.515171 0.026711689 -0.031230417 0.035475483 0.07589 -3.515171 0 223400 -3.515171 -3.515171 0.00067899988 0.0004210242 0.00052924172 0.0010867337 -3.515171 0 223500 -3.515171 -3.515171 5.2020767e-05 3.7655714e-05 9.1364993e-05 2.7041595e-05 -3.515171 0 223600 -3.515171 -3.515171 6.7382651e-07 1.7924451e-06 -1.4488935e-06 1.6779279e-06 -3.515171 0 223700 -3.515171 -3.515171 1.0037146e-09 1.5271673e-09 -4.6714634e-10 1.9511228e-09 -3.515171 0 223744 -3.515171 -3.515171 1.3132421e-09 4.9221223e-09 -1.1164302e-09 1.3403416e-10 -3.515171 0 Loop time of 2.32475 on 1 procs for 580 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51514917539 -3.51517104174 -3.51517104174 Force two-norm initial, final = 0.0127324 3.92579e-13 Force max component initial, final = 0.0102244 3.62208e-13 Final line search alpha, max atom move = 1 3.62208e-13 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8973 | 1.8973 | 1.8973 | 0.0 | 81.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 5.57 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.02 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.06 Other | | 0.2962 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 223744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223744 -3.5136089 -3.5136089 104.34627 -3.3973989 13.147233 303.28898 -3.5136089 0 223800 -3.5137084 -3.5137084 2.9706435 5.6564976 3.1535322 0.10190069 -3.5137084 0 223900 -3.5137086 -3.5137086 -0.042472258 -0.2102435 0.049175417 0.033651309 -3.5137086 0 224000 -3.5137086 -3.5137086 0.00044583345 0.0018403744 -0.00020569898 -0.0002971751 -3.5137086 0 224100 -3.5137086 -3.5137086 1.8437886e-07 1.6275515e-07 1.8423466e-07 2.0614676e-07 -3.5137086 0 Loop time of 1.17172 on 1 procs for 356 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51360891563 -3.51370861031 -3.51370861031 Force two-norm initial, final = 0.0277617 6.86329e-10 Force max component initial, final = 0.0223176 1.39668e-10 Final line search alpha, max atom move = 0.5 6.9834e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98609 | 0.98609 | 0.98609 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047693 | 0.047693 | 0.047693 | 0.0 | 4.07 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.03 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1368 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 224100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224100 -3.5116044 -3.5116044 141.06084 -19.624843 23.713078 419.09427 -3.5116044 0 224200 -3.5117834 -3.5117834 0.26963557 0.18058729 -0.59113876 1.2194582 -3.5117834 0 224300 -3.5117835 -3.5117835 0.024119802 0.3535655 -0.22983676 -0.051369341 -3.5117835 0 224400 -3.5117835 -3.5117835 -0.013991503 -0.031577428 -0.039991446 0.029594365 -3.5117835 0 224500 -3.5117835 -3.5117835 0.0044476097 0.0036837244 0.0058082159 0.0038508889 -3.5117835 0 224600 -3.5117835 -3.5117835 4.8205274e-05 4.8347419e-05 4.9314008e-05 4.6954395e-05 -3.5117835 0 224700 -3.5117835 -3.5117835 1.6703953e-06 -1.4443617e-07 9.1455463e-07 4.2410675e-06 -3.5117835 0 224770 -3.5117835 -3.5117835 -1.8164646e-08 -5.1978934e-09 -1.6548725e-08 -3.2747321e-08 -3.5117835 0 Loop time of 2.27197 on 1 procs for 670 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51160441541 -3.51178346965 -3.51178346965 Force two-norm initial, final = 0.0381988 3.56007e-12 Force max component initial, final = 0.0308482 2.41023e-12 Final line search alpha, max atom move = 1 2.41023e-12 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.841 | 1.841 | 1.841 | 0.0 | 81.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 5.22 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.06 Other | | 0.3106 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 224770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224770 -3.5094688 -3.5094688 157.80839 -25.534286 28.953222 470.00625 -3.5094688 0 224800 -3.5096807 -3.5096807 -20.585488 -40.052605 18.674068 -40.377926 -3.5096807 0 224900 -3.5096877 -3.5096877 0.20054027 1.1501337 -0.22410167 -0.32441122 -3.5096877 0 225000 -3.5096877 -3.5096877 1.5768334e-05 0.00030714156 2.3071921e-05 -0.00028290848 -3.5096877 0 225100 -3.5096877 -3.5096877 -1.9191283e-08 2.0300575e-06 1.0778083e-06 -3.1654396e-06 -3.5096877 0 225125 -3.5096877 -3.5096877 3.8518602e-08 -3.4126433e-07 2.9670796e-07 1.6011217e-07 -3.5096877 0 Loop time of 1.87784 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50946881901 -3.50968768073 -3.50968768073 Force two-norm initial, final = 0.042731 1.27863e-10 Force max component initial, final = 0.0346093 2.51438e-11 Final line search alpha, max atom move = 0.5 1.25719e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4889 | 1.4889 | 1.4889 | 0.0 | 79.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 6.71 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.2615 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 225125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225125 -3.5074202 -3.5074202 154.00861 -35.651661 28.973357 468.70412 -3.5074202 0 225200 -3.507635 -3.507635 -0.16720521 2.9171738 -2.0923474 -1.326442 -3.507635 0 225300 -3.507635 -3.507635 -0.35594857 -0.58380295 -0.067908369 -0.41613439 -3.507635 0 225400 -3.507635 -3.507635 -0.0017332052 -0.0026075811 -0.0087683055 0.0061762709 -3.507635 0 225481 -3.507635 -3.507635 1.6815459e-05 2.8767998e-05 1.2013261e-05 9.6651172e-06 -3.507635 0 Loop time of 1.33256 on 1 procs for 356 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50742020098 -3.507635016 -3.507635016 Force two-norm initial, final = 0.0425406 4.84131e-08 Force max component initial, final = 0.034529 1.08498e-08 Final line search alpha, max atom move = 0.5 5.42491e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073966 | 0.073966 | 0.073966 | 0.0 | 5.55 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.08 Other | | 0.1399 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 225481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225481 -3.5055715 -3.5055715 146.39435 -34.35248 30.689319 442.8462 -3.5055715 0 225500 -3.5057443 -3.5057443 23.210375 18.424567 22.32282 28.883738 -3.5057443 0 225600 -3.5057579 -3.5057579 -0.2080271 -0.28534984 -0.32605188 -0.012679588 -3.5057579 0 225700 -3.5057579 -3.5057579 0.009749629 0.081366627 -0.014788596 -0.037329145 -3.5057579 0 225800 -3.5057579 -3.5057579 0.002928691 -0.01195912 0.0035665704 0.017178623 -3.5057579 0 225837 -3.5057579 -3.5057579 3.9838993e-05 2.9986879e-05 0.00010311439 -1.3584294e-05 -3.5057579 0 Loop time of 1.26322 on 1 procs for 356 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50557148366 -3.50575789986 -3.50575789986 Force two-norm initial, final = 0.0398898 1.62506e-07 Force max component initial, final = 0.032639 3.98581e-08 Final line search alpha, max atom move = 0.5 1.9929e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057519 | 0.057519 | 0.057519 | 0.0 | 4.55 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.03 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.08 Other | | 0.1557 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 225837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225837 -3.5039794 -3.5039794 124.70685 -34.697032 24.717844 384.09974 -3.5039794 0 225900 -3.5041224 -3.5041224 1.3415443 2.5919689 5.4777953 -4.0451313 -3.5041224 0 226000 -3.5041228 -3.5041228 -0.070025228 -0.079487299 -0.34726911 0.21668073 -3.5041228 0 226100 -3.5041228 -3.5041228 -0.00016888862 0.00256635 -0.0073288744 0.0042558586 -3.5041228 0 226174 -3.5041228 -3.5041228 -0.00019845173 -0.00060751482 -0.00034133993 0.00035349957 -3.5041228 0 Loop time of 0.99256 on 1 procs for 337 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50397938311 -3.50412283528 -3.50412283528 Force two-norm initial, final = 0.0346625 5.95295e-08 Force max component initial, final = 0.0283218 4.4816e-08 Final line search alpha, max atom move = 1 4.4816e-08 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83091 | 0.83091 | 0.83091 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048196 | 0.048196 | 0.048196 | 0.0 | 4.86 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.1125 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 226174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226174 -3.5026551 -3.5026551 105.9764 -31.165083 21.061872 328.03242 -3.5026551 0 226200 -3.5027548 -3.5027548 8.596136 16.148501 1.0491618 8.5907449 -3.5027548 0 226300 -3.5027581 -3.5027581 -0.043711281 0.040722379 -0.21252287 0.040666646 -3.5027581 0 226400 -3.5027581 -3.5027581 -9.7445742e-06 -4.520246e-05 -2.40964e-06 1.8378377e-05 -3.5027581 0 226465 -3.5027581 -3.5027581 -2.4323134e-07 -1.4761419e-06 1.4684182e-06 -7.2197028e-07 -3.5027581 0 Loop time of 1.29979 on 1 procs for 291 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50265511657 -3.50275812872 -3.50275812872 Force two-norm initial, final = 0.0293951 2.75303e-10 Force max component initial, final = 0.0241972 1.0893e-10 Final line search alpha, max atom move = 0.5 5.44648e-11 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069389 | 0.069389 | 0.069389 | 0.0 | 5.34 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.1309 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 226465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226465 -3.501604 -3.501604 83.320881 -25.395758 16.352348 259.00605 -3.501604 0 226500 -3.5016687 -3.5016687 -20.953798 -29.011673 -26.906676 -6.9430456 -3.5016687 0 226600 -3.50167 -3.50167 0.16487637 -0.053588142 0.10715103 0.44106622 -3.50167 0 226700 -3.50167 -3.50167 -2.5966283e-05 -0.00070620554 0.0027676916 -0.0021393849 -3.50167 0 226800 -3.50167 -3.50167 -3.6696845e-05 -3.6930003e-05 -5.6898655e-05 -1.6261876e-05 -3.50167 0 226826 -3.50167 -3.50167 1.4015391e-08 8.0659443e-08 -1.4743752e-08 -2.386952e-08 -3.50167 0 Loop time of 1.35825 on 1 procs for 361 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50160398583 -3.50166998392 -3.50166998392 Force two-norm initial, final = 0.0232393 3.51648e-10 Force max component initial, final = 0.0191121 7.38643e-11 Final line search alpha, max atom move = 0.5 3.69321e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 81.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 7.75 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.05 Other | | 0.1476 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 226826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226826 -3.5008206 -3.5008206 60.404411 -22.561527 11.272143 192.50262 -3.5008206 0 226900 -3.5008576 -3.5008576 0.55276302 1.9848256 0.030515098 -0.3570516 -3.5008576 0 227000 -3.5008576 -3.5008576 0.00012257308 0.00016208097 -0.00015098054 0.00035661881 -3.5008576 0 227100 -3.5008576 -3.5008576 1.1615017e-06 -1.139392e-06 7.7135875e-06 -3.0896904e-06 -3.5008576 0 227187 -3.5008576 -3.5008576 2.6605647e-09 5.8219774e-09 9.1609849e-10 1.2436183e-09 -3.5008576 0 Loop time of 0.920393 on 1 procs for 361 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50082060595 -3.50085761302 -3.50085761302 Force two-norm initial, final = 0.0172707 2.101e-12 Force max component initial, final = 0.0142087 5.89364e-13 Final line search alpha, max atom move = 0.5 2.94682e-13 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77534 | 0.77534 | 0.77534 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 4.21 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.1055 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 227187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227187 -3.5003002 -3.5003002 40.686187 -14.606554 8.1415589 128.52356 -3.5003002 0 227200 -3.500315 -3.500315 -35.822635 -26.507433 -39.176525 -41.783948 -3.500315 0 227300 -3.5003169 -3.5003169 0.18069499 0.33836506 0.13426112 0.069458791 -3.5003169 0 227400 -3.5003169 -3.5003169 9.6591354e-05 0.00031161333 0.00032356588 -0.00034540514 -3.5003169 0 227466 -3.5003169 -3.5003169 3.5427054e-06 -2.3312525e-06 -9.4180924e-06 2.2377461e-05 -3.5003169 0 Loop time of 1.34392 on 1 procs for 279 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50030022371 -3.50031691326 -3.50031691326 Force two-norm initial, final = 0.0114908 1.84151e-09 Force max component initial, final = 0.00948839 1.65204e-09 Final line search alpha, max atom move = 1 1.65204e-09 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 81.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 9.49 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.1266 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 227466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227466 -3.5000396 -3.5000396 21.163257 -5.3604395 4.0345876 64.815622 -3.5000396 0 227500 -3.5000438 -3.5000438 3.1848713 2.7453102 3.1266702 3.6826334 -3.5000438 0 227600 -3.5000439 -3.5000439 0.022576842 0.027891377 0.046773898 -0.0069347481 -3.5000439 0 227638 -3.5000439 -3.5000439 0.0010232377 0.00090996052 0.00015451898 0.0020052335 -3.5000439 0 Loop time of 0.505891 on 1 procs for 172 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50003957825 -3.50004386558 -3.50004386558 Force two-norm initial, final = 0.0057761 1.69277e-07 Force max component initial, final = 0.00478578 1.4806e-07 Final line search alpha, max atom move = 1 1.4806e-07 Iterations, force evaluations = 172 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38761 | 0.38761 | 0.38761 | 0.0 | 76.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 4.78 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.05 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.10 Other | | 0.09336 | | | 18.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 227638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227638 -3.500035 -3.500035 0.33317003 -0.71843302 0.63388081 1.0840623 -3.500035 0 227700 -3.500035 -3.500035 -0.0075595186 -0.0091944677 -0.0019366995 -0.011547389 -3.500035 0 227800 -3.500035 -3.500035 -0.0020504866 -0.00011179964 -0.0023428494 -0.0036968107 -3.500035 0 227900 -3.500035 -3.500035 -1.1324662e-05 -1.0622178e-05 2.0284971e-06 -2.5380304e-05 -3.500035 0 228000 -3.500035 -3.500035 9.1861278e-09 1.3191997e-08 5.1108116e-08 -3.674173e-08 -3.500035 0 228100 -3.500035 -3.500035 -1.7541106e-07 -2.0350181e-08 -6.7180982e-08 -4.3870201e-07 -3.500035 0 228200 -3.500035 -3.500035 -4.8192416e-08 -9.6186077e-10 -2.0586478e-08 -1.2302891e-07 -3.500035 0 228300 -3.500035 -3.500035 -4.5133742e-09 5.5226727e-12 -8.8756841e-09 -4.6699613e-09 -3.500035 0 228325 -3.500035 -3.500035 7.6578482e-09 1.1681121e-08 1.0161932e-08 1.1304917e-09 -3.500035 0 Loop time of 2.36162 on 1 procs for 687 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50003498577 -3.50003499014 -3.50003499014 Force two-norm initial, final = 0.000155712 1.3995e-12 Force max component initial, final = 8.00497e-05 8.62564e-13 Final line search alpha, max atom move = 1 8.62564e-13 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8828 | 1.8828 | 1.8828 | 0.0 | 79.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16082 | 0.16082 | 0.16082 | 0.0 | 6.81 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.02 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.06 Other | | 0.3161 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 228325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228325 -3.5002885 -3.5002885 -17.722093 7.9983614 -3.5234812 -57.641159 -3.5002885 0 228400 -3.500292 -3.500292 0.044508176 -0.34389119 0.25617443 0.22124129 -3.500292 0 228500 -3.500292 -3.500292 0.002571954 0.0022803371 0.002995766 0.0024397588 -3.500292 0 228545 -3.500292 -3.500292 -1.8700649e-06 -1.9758046e-06 5.957352e-07 -4.2301252e-06 -3.500292 0 Loop time of 0.664438 on 1 procs for 220 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50028845349 -3.50029200822 -3.50029200822 Force two-norm initial, final = 0.00517046 8.85788e-10 Force max component initial, final = 0.00425636 3.12363e-10 Final line search alpha, max atom move = 0.5 1.56182e-10 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53706 | 0.53706 | 0.53706 | 0.0 | 80.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.05 Other | | 0.1074 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 228545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228545 -3.5007998 -3.5007998 -36.808889 13.472959 -7.0961314 -116.80349 -3.5007998 0 228600 -3.5008146 -3.5008146 0.86688553 1.1136679 0.8266761 0.66031263 -3.5008146 0 228700 -3.5008146 -3.5008146 -0.065043193 0.056133924 -0.061077434 -0.19018607 -3.5008146 0 228799 -3.5008146 -3.5008146 0.0001941086 -0.00022966638 7.8389697e-05 0.00073360248 -3.5008146 0 Loop time of 0.839151 on 1 procs for 254 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.500799841 -3.50081462069 -3.50081462069 Force two-norm initial, final = 0.0104435 8.5166e-08 Force max component initial, final = 0.00862449 5.41675e-08 Final line search alpha, max atom move = 1 5.41675e-08 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68092 | 0.68092 | 0.68092 | 0.0 | 81.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070467 | 0.070467 | 0.070467 | 0.0 | 8.40 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.05 Other | | 0.08723 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 228799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228799 -3.5015736 -3.5015736 -55.109239 18.602953 -10.156196 -173.77447 -3.5015736 0 228800 -3.5015765 -3.5015765 52.449164 49.549156 45.56172 62.236616 -3.5015765 0 228900 -3.501607 -3.501607 -0.22136886 -0.28344966 -0.46771658 0.087059655 -3.501607 0 229000 -3.501607 -3.501607 0.0063948547 -0.0072290366 0.0003406354 0.026072965 -3.501607 0 229100 -3.501607 -3.501607 0.00053726841 0.0003220393 0.00035344273 0.00093632319 -3.501607 0 229154 -3.501607 -3.501607 -1.8224995e-06 -3.6230159e-05 1.8663586e-05 1.2099074e-05 -3.501607 0 Loop time of 1.06486 on 1 procs for 355 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50157356759 -3.50160696701 -3.50160696701 Force two-norm initial, final = 0.0155428 2.35624e-08 Force max component initial, final = 0.0128293 4.95287e-09 Final line search alpha, max atom move = 0.5 2.47643e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87458 | 0.87458 | 0.87458 | 0.0 | 82.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061303 | 0.061303 | 0.061303 | 0.0 | 5.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.016201 | 0.016201 | 0.016201 | 0.0 | 1.52 Other | | 0.1126 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 229154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229154 -3.5026156 -3.5026156 -74.906385 21.306404 -15.540759 -230.4848 -3.5026156 0 229200 -3.5026747 -3.5026747 -11.414177 -7.8412637 -9.4465526 -16.954714 -3.5026747 0 229300 -3.5026751 -3.5026751 0.11770996 0.16453275 0.1327278 0.05586934 -3.5026751 0 229400 -3.5026751 -3.5026751 0.00037775958 0.0030576864 -0.0014874662 -0.00043694139 -3.5026751 0 229500 -3.5026751 -3.5026751 3.3628733e-06 -6.4651312e-06 -4.130112e-07 1.6966762e-05 -3.5026751 0 229509 -3.5026751 -3.5026751 8.139455e-08 5.4702971e-07 -1.3597223e-06 1.0568762e-06 -3.5026751 0 Loop time of 1.3778 on 1 procs for 355 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50261564085 -3.50267509457 -3.50267509457 Force two-norm initial, final = 0.0205911 8.60564e-10 Force max component initial, final = 0.0170126 1.89031e-10 Final line search alpha, max atom move = 0.5 9.45156e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056852 | 0.056852 | 0.056852 | 0.0 | 4.13 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.137 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 229509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229509 -3.5039292 -3.5039292 -91.317777 25.121681 -17.949493 -281.12552 -3.5039292 0 229600 -3.5040205 -3.5040205 -0.035566018 -0.25142106 0.13124274 0.013480264 -3.5040205 0 229700 -3.5040205 -3.5040205 0.12201177 0.055770279 0.099452867 0.21081217 -3.5040205 0 229800 -3.5040205 -3.5040205 0.00066727596 0.00069692649 0.00066462537 0.00064027601 -3.5040205 0 229865 -3.5040205 -3.5040205 2.3571831e-07 1.1578413e-06 -7.265483e-08 -3.7803151e-07 -3.5040205 0 Loop time of 1.09942 on 1 procs for 356 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50392916739 -3.50402052941 -3.50402052941 Force two-norm initial, final = 0.0251945 8.20699e-09 Force max component initial, final = 0.0207448 2.10359e-09 Final line search alpha, max atom move = 0.5 1.05179e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88559 | 0.88559 | 0.88559 | 0.0 | 80.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058541 | 0.058541 | 0.058541 | 0.0 | 5.32 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.1544 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 229865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229865 -3.5055103 -3.5055103 -106.52879 28.624205 -20.483745 -327.72682 -3.5055103 0 229900 -3.5056339 -3.5056339 -6.8339014 -47.652921 5.1354589 22.015757 -3.5056339 0 230000 -3.505637 -3.505637 0.02525355 0.057191605 0.002803668 0.015765377 -3.505637 0 230100 -3.505637 -3.505637 5.9468713e-05 -9.4187978e-05 3.3110551e-05 0.00023948356 -3.505637 0 230200 -3.505637 -3.505637 7.4349882e-07 3.514936e-06 -3.3572666e-06 2.0728271e-06 -3.505637 0 230220 -3.505637 -3.505637 -8.6241154e-10 -8.8218518e-08 1.6038067e-07 -7.4749391e-08 -3.505637 0 Loop time of 1.62407 on 1 procs for 355 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50551028991 -3.50563697678 -3.50563697678 Force two-norm initial, final = 0.0294483 3.21895e-11 Force max component initial, final = 0.0241753 1.18266e-11 Final line search alpha, max atom move = 0.5 5.91331e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073274 | 0.073274 | 0.073274 | 0.0 | 4.51 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.1892 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 230220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230220 -3.5073336 -3.5073336 -120.44857 28.863948 -23.857212 -366.35245 -3.5073336 0 230300 -3.5074959 -3.5074959 0.61882251 1.1376068 1.2568478 -0.53798707 -3.5074959 0 230400 -3.5074959 -3.5074959 -0.048353347 0.016112354 0.092937741 -0.25411014 -3.5074959 0 230500 -3.5074959 -3.5074959 -0.010860455 -0.081252857 0.016613617 0.032057876 -3.5074959 0 230600 -3.5074959 -3.5074959 0.031002827 0.023994412 0.006487253 0.062526817 -3.5074959 0 230700 -3.5074959 -3.5074959 5.185623e-05 -0.00064125452 0.00029041747 0.00050640573 -3.5074959 0 230800 -3.5074959 -3.5074959 -5.047484e-06 -1.6125646e-06 -1.28256e-05 -7.0428748e-07 -3.5074959 0 230900 -3.5074959 -3.5074959 -2.3534163e-07 -2.5803298e-07 -2.1749401e-07 -2.3049789e-07 -3.5074959 0 230942 -3.5074959 -3.5074959 -1.2379518e-08 -1.0058809e-08 4.8386626e-09 -3.1918409e-08 -3.5074959 0 Loop time of 2.4637 on 1 procs for 722 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50733356376 -3.50749590037 -3.50749590037 Force two-norm initial, final = 0.0330043 5.53855e-12 Force max component initial, final = 0.027014 2.35366e-12 Final line search alpha, max atom move = 1 2.35366e-12 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 83.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 5.87 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.05 Other | | 0.268 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 230942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230942 -3.5093475 -3.5093475 -129.06077 27.236466 -24.397284 -390.0215 -3.5093475 0 231000 -3.5095355 -3.5095355 -0.46434372 -0.80327706 0.51276527 -1.1025194 -3.5095355 0 231100 -3.5095359 -3.5095359 -0.031329822 -0.018203683 -0.047517278 -0.028268506 -3.5095359 0 231200 -3.5095359 -3.5095359 0.00087297318 -0.00016450367 0.00070050181 0.0020829214 -3.5095359 0 231298 -3.5095359 -3.5095359 8.583883e-09 3.8459798e-09 -3.108457e-08 5.299024e-08 -3.5095359 0 Loop time of 0.963843 on 1 procs for 356 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50934752316 -3.50953594 -3.50953594 Force two-norm initial, final = 0.0352663 3.67423e-10 Force max component initial, final = 0.0287466 7.65651e-11 Final line search alpha, max atom move = 0.5 3.82826e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81338 | 0.81338 | 0.81338 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043697 | 0.043697 | 0.043697 | 0.0 | 4.53 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.08 Other | | 0.1058 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 231298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231298 -3.5114389 -3.5114389 -129.86912 23.63952 -22.33178 -390.9151 -3.5114389 0 231300 -3.5114757 -3.5114757 -242.706 -429.62939 -373.68559 75.19697 -3.5114757 0 231400 -3.5116315 -3.5116315 -0.98352217 -0.32531469 -1.1612676 -1.4639842 -3.5116315 0 231500 -3.5116316 -3.5116316 -0.0041040108 -0.006254175 0.0037547243 -0.0098125815 -3.5116316 0 231600 -3.5116316 -3.5116316 -7.1922147e-05 -0.00018350874 1.4021339e-05 -4.6279042e-05 -3.5116316 0 231661 -3.5116316 -3.5116316 -1.4617878e-07 -1.0965179e-07 -1.2634456e-07 -2.0254e-07 -3.5116316 0 Loop time of 0.992353 on 1 procs for 363 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51143888366 -3.51163155103 -3.51163155103 Force two-norm initial, final = 0.0354812 1.68263e-10 Force max component initial, final = 0.0287993 3.06198e-11 Final line search alpha, max atom move = 0.5 1.53099e-11 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84765 | 0.84765 | 0.84765 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044736 | 0.044736 | 0.044736 | 0.0 | 4.51 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.09903 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 231661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231661 -3.5134126 -3.5134126 -120.80267 15.482375 -18.816898 -359.07348 -3.5134126 0 231700 -3.5135735 -3.5135735 8.8041097 -0.90553849 -7.4092138 34.727081 -3.5135735 0 231800 -3.5135759 -3.5135759 -0.20256477 -0.82248646 -0.39647621 0.61126834 -3.5135759 0 231900 -3.5135759 -3.5135759 0.0017762485 -0.0017140234 -0.020130602 0.027173371 -3.5135759 0 232000 -3.5135759 -3.5135759 0.00070958355 -0.00020323686 0.00036131889 0.0019706686 -3.5135759 0 232017 -3.5135759 -3.5135759 -7.2503601e-07 9.8328321e-06 -1.1891571e-05 -1.1636919e-07 -3.5135759 0 Loop time of 1.16755 on 1 procs for 356 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51341264957 -3.51357593486 -3.51357593486 Force two-norm initial, final = 0.0326551 5.46302e-08 Force max component initial, final = 0.0264416 1.60222e-08 Final line search alpha, max atom move = 0.5 8.01112e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97922 | 0.97922 | 0.97922 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052862 | 0.052862 | 0.052862 | 0.0 | 4.53 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.08 Other | | 0.1341 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 232017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232017 -3.5149821 -3.5149821 -95.512472 3.6420525 -11.953714 -278.22575 -3.5149821 0 232100 -3.5150793 -3.5150793 0.11963078 0.91993035 -0.40377559 -0.15726241 -3.5150793 0 232200 -3.5150794 -3.5150794 -0.024491512 -0.00099958971 -0.043538095 -0.028936851 -3.5150794 0 232300 -3.5150794 -3.5150794 -0.0017921189 -0.0023586132 -0.0010777823 -0.0019399611 -3.5150794 0 232373 -3.5150794 -3.5150794 -1.1108062e-07 -4.3467641e-06 1.7040752e-06 2.3094471e-06 -3.5150794 0 Loop time of 0.997466 on 1 procs for 356 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51498214174 -3.51507938109 -3.51507938109 Force two-norm initial, final = 0.0253677 4.8173e-09 Force max component initial, final = 0.0204799 1.01041e-09 Final line search alpha, max atom move = 0.5 5.05205e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84705 | 0.84705 | 0.84705 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 3.81 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.07 Other | | 0.1116 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 232373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232373 -3.5158154 -3.5158154 -48.950766 -6.5625176 2.4149155 -142.7047 -3.5158154 0 232400 -3.5158396 -3.5158396 -1.0490948 -1.0898815 7.3353741 -9.392777 -3.5158396 0 232500 -3.5158404 -3.5158404 -0.29253111 -0.039788928 -0.38394697 -0.45385743 -3.5158404 0 232600 -3.5158404 -3.5158404 6.1406041e-05 -0.00012199301 3.7821362e-05 0.00026838977 -3.5158404 0 232634 -3.5158404 -3.5158404 -6.9499507e-05 0.00032662774 -0.00016228581 -0.00037284045 -3.5158404 0 Loop time of 0.648505 on 1 procs for 261 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5158153956 -3.51584042159 -3.51584042159 Force two-norm initial, final = 0.0130669 3.92423e-08 Force max component initial, final = 0.0105012 2.74372e-08 Final line search alpha, max atom move = 1 2.74372e-08 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51373 | 0.51373 | 0.51373 | 0.0 | 79.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041493 | 0.041493 | 0.041493 | 0.0 | 6.40 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.08 Other | | 0.09261 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 232634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232634 -3.5156918 -3.5156918 9.2630626 -20.417768 18.728778 29.478178 -3.5156918 0 232700 -3.5156929 -3.5156929 0.043164279 0.23563887 -0.13125621 0.025110182 -3.5156929 0 232800 -3.5156929 -3.5156929 3.078112e-05 0.00020043805 -0.00018806561 7.9970923e-05 -3.5156929 0 232900 -3.5156929 -3.5156929 1.6724823e-07 4.2864887e-07 -3.6678001e-07 4.3987583e-07 -3.5156929 0 232996 -3.5156929 -3.5156929 -2.4254422e-09 -2.6936055e-09 -1.4703563e-09 -3.1123648e-09 -3.5156929 0 Loop time of 0.922425 on 1 procs for 362 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51569178856 -3.51569286979 -3.51569286979 Force two-norm initial, final = 0.0033754 4.01894e-13 Force max component initial, final = 0.00216889 2.28993e-13 Final line search alpha, max atom move = 1 2.28993e-13 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76383 | 0.76383 | 0.76383 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 4.34 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.1176 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 232996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232996 -3.5146642 -3.5146642 65.564471 -35.808284 34.333031 198.16867 -3.5146642 0 233000 -3.5146956 -3.5146956 -66.315736 -87.618234 -59.244101 -52.084875 -3.5146956 0 233100 -3.5147088 -3.5147088 0.10526028 0.14032759 -0.049203695 0.22465695 -3.5147088 0 233200 -3.5147088 -3.5147088 0.0010696197 0.0020784154 0.0010120297 0.00011841386 -3.5147088 0 233274 -3.5147088 -3.5147088 -8.8467958e-05 -0.00032664594 -1.3431575e-06 6.2585219e-05 -3.5147088 0 Loop time of 0.962373 on 1 procs for 278 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51466420426 -3.51470878082 -3.51470878082 Force two-norm initial, final = 0.0185538 2.82332e-08 Force max component initial, final = 0.0145809 2.40414e-08 Final line search alpha, max atom move = 1 2.40414e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76199 | 0.76199 | 0.76199 | 0.0 | 79.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063414 | 0.063414 | 0.063414 | 0.0 | 6.59 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.1361 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 233274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233274 -3.513035 -3.513035 113.865 -38.354488 46.44596 333.50353 -3.513035 0 233300 -3.5131461 -3.5131461 -3.1523946 -43.935186 14.569724 19.908278 -3.5131461 0 233400 -3.5131512 -3.5131512 0.64502348 0.14458212 0.89405599 0.89643233 -3.5131512 0 233500 -3.5131512 -3.5131512 0.025461559 0.087317757 0.029843694 -0.040776774 -3.5131512 0 233600 -3.5131512 -3.5131512 -0.0027547161 -0.0018234633 -0.0027324827 -0.0037082022 -3.5131512 0 233629 -3.5131512 -3.5131512 9.6931905e-07 -5.1581802e-05 0.00030309854 -0.00024860878 -3.5131512 0 Loop time of 1.3245 on 1 procs for 355 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51303504513 -3.51315123556 -3.51315123556 Force two-norm initial, final = 0.0306547 8.26497e-08 Force max component initial, final = 0.024543 2.23107e-08 Final line search alpha, max atom move = 0.5 1.11553e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 82.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062457 | 0.062457 | 0.062457 | 0.0 | 4.72 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.06 Other | | 0.1745 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 233629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233629 -3.5111595 -3.5111595 134.45419 -44.932514 49.012501 399.28258 -3.5111595 0 233700 -3.511322 -3.511322 -3.3349423 -0.94071921 -3.1798936 -5.8842142 -3.511322 0 233800 -3.5113222 -3.5113222 0.022035399 0.22632111 -0.086095541 -0.074119371 -3.5113222 0 233900 -3.5113222 -3.5113222 4.8532595e-05 0.001315516 0.00021779172 -0.00138771 -3.5113222 0 233990 -3.5113222 -3.5113222 -6.9095208e-08 -1.7199885e-06 -2.1291919e-06 3.6418948e-06 -3.5113222 0 Loop time of 1.13298 on 1 procs for 361 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51115945511 -3.51132216522 -3.51132216522 Force two-norm initial, final = 0.0366379 1.98563e-08 Force max component initial, final = 0.0293931 4.16236e-09 Final line search alpha, max atom move = 0.5 2.08118e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91247 | 0.91247 | 0.91247 | 0.0 | 80.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063076 | 0.063076 | 0.063076 | 0.0 | 5.57 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.08 Other | | 0.1563 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 233990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233990 -3.5101293 -3.5101293 82.209551 18.29558 -12.999608 241.33268 -3.5101293 0 234000 -3.5101802 -3.5101802 -63.119514 -33.660259 -96.781675 -58.916608 -3.5101802 0 234100 -3.5101904 -3.5101904 0.11480271 0.13847269 -0.064084556 0.27001999 -3.5101904 0 234197 -3.5101904 -3.5101904 0.0012029417 0.0027375075 -0.010757713 0.01162903 -3.5101904 0 Loop time of 0.519717 on 1 procs for 207 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 = -3.5101293372 -3.51019042731 -3.51019042731 Force two-norm initial, final = 0.0219593 1.21401e-06 Force max component initial, final = 0.0177724 8.5637e-07 Final line search alpha, max atom move = 1 8.5637e-07 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42621 | 0.42621 | 0.42621 | 0.0 | 82.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 4.32 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.07 Other | | 0.07059 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 234197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234197 -3.5080891 -3.5080891 141.91027 -44.461408 39.319208 430.873 -3.5080891 0 234200 -3.508208 -3.508208 51.86831 -51.683853 -131.76762 339.0564 -3.508208 0 234300 -3.5082739 -3.5082739 0.74611212 0.91461292 -0.019341296 1.3430647 -3.5082739 0 234400 -3.5082739 -3.5082739 -0.06084079 -0.091853696 -0.0430143 -0.047654373 -3.5082739 0 234500 -3.5082739 -3.5082739 -0.017466531 -0.0386987 -0.048351238 0.034650344 -3.5082739 0 234600 -3.5082739 -3.5082739 0.0035754144 0.0031525072 0.0042313552 0.0033423808 -3.5082739 0 234700 -3.5082739 -3.5082739 0.00011689368 0.00015837854 -8.447982e-05 0.00027678232 -3.5082739 0 234800 -3.5082739 -3.5082739 -1.6532886e-05 -3.8023132e-06 -6.3337526e-05 1.7541182e-05 -3.5082739 0 234900 -3.5082739 -3.5082739 2.1823426e-07 1.0266165e-06 4.0704487e-08 -4.1261822e-07 -3.5082739 0 235000 -3.5082739 -3.5082739 -1.1776989e-08 -1.0509603e-07 6.9910558e-08 -1.4549844e-10 -3.5082739 0 235067 -3.5082739 -3.5082739 2.5545408e-09 4.4833682e-09 5.0969503e-09 -1.9166961e-09 -3.5082739 0 Loop time of 2.58657 on 1 procs for 870 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 = -3.50808908011 -3.50827386938 -3.50827386938 Force two-norm initial, final = 0.0392982 5.97425e-13 Force max component initial, final = 0.0317385 3.75581e-13 Final line search alpha, max atom move = 1 3.75581e-13 Iterations, force evaluations = 870 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1197 | 2.1197 | 2.1197 | 0.0 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 4.25 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.02 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.06 Other | | 0.3548 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 235067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235067 -3.5063694 -3.5063694 132.79607 -39.854968 35.491067 402.75212 -3.5063694 0 235100 -3.5065237 -3.5065237 0.3015893 -2.3939105 -11.390947 14.689626 -3.5065237 0 235200 -3.5065274 -3.5065274 -0.098852928 -0.12054265 -0.1219297 -0.054086432 -3.5065274 0 235247 -3.5065274 -3.5065274 0.0016643071 -0.0014612032 -0.0048998616 0.011353986 -3.5065274 0 Loop time of 0.548796 on 1 procs for 180 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50636940111 -3.5065274331 -3.5065274331 Force two-norm initial, final = 0.0364924 1.06014e-06 Force max component initial, final = 0.0296796 8.36671e-07 Final line search alpha, max atom move = 1 8.36671e-07 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47072 | 0.47072 | 0.47072 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 3.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.05 Other | | 0.05934 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 235247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235247 -3.5048953 -3.5048953 115.22589 -35.512935 30.590773 350.59982 -3.5048953 0 235300 -3.5050155 -3.5050155 -9.9074066 -23.455602 -0.45057346 -5.8160448 -3.5050155 0 235400 -3.5050158 -3.5050158 0.036567248 0.011849102 -0.015156285 0.11300893 -3.5050158 0 235500 -3.5050158 -3.5050158 -0.0081949237 -0.0045613226 -0.014884519 -0.0051389293 -3.5050158 0 235600 -3.5050158 -3.5050158 -0.00021303324 -0.00078092757 0.0010436396 -0.00090181179 -3.5050158 0 235602 -3.5050158 -3.5050158 6.2211966e-06 5.2907943e-05 -7.8282001e-05 4.4037647e-05 -3.5050158 0 Loop time of 0.786592 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50489532006 -3.50501582903 -3.50501582903 Force two-norm initial, final = 0.0317025 3.33583e-08 Force max component initial, final = 0.0258469 8.04802e-09 Final line search alpha, max atom move = 0.5 4.02401e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64287 | 0.64287 | 0.64287 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041718 | 0.041718 | 0.041718 | 0.0 | 5.30 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.101 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 235602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235602 -3.5036871 -3.5036871 93.795221 -32.590475 24.140131 289.83601 -3.5036871 0 235700 -3.5037701 -3.5037701 -1.0847126 -1.2409547 -0.91482762 -1.0983554 -3.5037701 0 235800 -3.5037701 -3.5037701 0.018556858 0.005245878 0.0072385599 0.043186137 -3.5037701 0 235900 -3.5037701 -3.5037701 -3.6137713e-05 0.0013729221 -0.00029435494 -0.0011869803 -3.5037701 0 235958 -3.5037701 -3.5037701 3.401748e-06 4.3458264e-06 3.1964986e-06 2.6629189e-06 -3.5037701 0 Loop time of 0.942299 on 1 procs for 356 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50368708578 -3.50377008218 -3.50377008218 Force two-norm initial, final = 0.0261615 9.51288e-09 Force max component initial, final = 0.021375 2.27199e-09 Final line search alpha, max atom move = 0.5 1.13599e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77309 | 0.77309 | 0.77309 | 0.0 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 4.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.1299 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 235958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235958 -3.5027502 -3.5027502 74.524528 -25.439284 19.328323 229.68455 -3.5027502 0 236000 -3.502801 -3.502801 -7.8262406 -11.895279 -10.132682 -1.4507614 -3.502801 0 236100 -3.5028016 -3.5028016 0.28858 0.32119688 0.22255113 0.321992 -3.5028016 0 236200 -3.5028016 -3.5028016 -0.0022532972 -0.0023070528 -0.0012863907 -0.0031664481 -3.5028016 0 236300 -3.5028016 -3.5028016 6.3085039e-05 2.0034366e-05 -2.447601e-05 0.00019369676 -3.5028016 0 236314 -3.5028016 -3.5028016 4.410258e-07 -1.3593671e-08 1.055339e-06 2.8133205e-07 -3.5028016 0 Loop time of 0.832512 on 1 procs for 356 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50275024721 -3.5028016148 -3.5028016148 Force two-norm initial, final = 0.0205821 4.1584e-09 Force max component initial, final = 0.0169441 7.11706e-10 Final line search alpha, max atom move = 0.5 3.55853e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67055 | 0.67055 | 0.67055 | 0.0 | 80.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041158 | 0.041158 | 0.041158 | 0.0 | 4.94 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.08 Other | | 0.1199 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 236314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236314 -3.5020838 -3.5020838 50.593188 -21.176304 12.924619 160.03125 -3.5020838 0 236400 -3.5021098 -3.5021098 -0.16439368 -0.083855498 -0.45956966 0.050244131 -3.5021098 0 236500 -3.5021098 -3.5021098 -0.0090213266 0.00021189246 -0.025159464 -0.0021164087 -3.5021098 0 236600 -3.5021098 -3.5021098 -0.00015819516 -0.00037183337 0.00021770197 -0.00032045408 -3.5021098 0 236669 -3.5021098 -3.5021098 -2.307527e-08 3.1870769e-06 -1.500082e-06 -1.7562208e-06 -3.5021098 0 Loop time of 1.22442 on 1 procs for 355 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50208381371 -3.50210980857 -3.50210980857 Force two-norm initial, final = 0.0144217 1.6404e-09 Force max component initial, final = 0.0118086 2.84024e-10 Final line search alpha, max atom move = 0.5 1.42012e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98403 | 0.98403 | 0.98403 | 0.0 | 80.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077105 | 0.077105 | 0.077105 | 0.0 | 6.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1624 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 236669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236669 -3.5016847 -3.5016847 32.43315 -8.9284515 8.4505106 97.777391 -3.5016847 0 236700 -3.5016942 -3.5016942 1.1147077 -3.8877693 -0.21161092 7.4435033 -3.5016942 0 236800 -3.5016944 -3.5016944 -0.046006724 -0.060851926 -0.056039139 -0.021129106 -3.5016944 0 236840 -3.5016944 -3.5016944 0.0082869452 0.01631885 0.0090900709 -0.00054808495 -3.5016944 0 Loop time of 0.682526 on 1 procs for 171 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50168474561 -3.50169437507 -3.50169437507 Force two-norm initial, final = 0.00873528 1.41008e-06 Force max component initial, final = 0.00721617 1.20451e-06 Final line search alpha, max atom move = 1 1.20451e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57413 | 0.57413 | 0.57413 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 4.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Other | | 0.07472 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 236840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236840 -3.5015498 -3.5015498 10.982149 -3.9947303 3.5298484 33.411328 -3.5015498 0 236900 -3.5015509 -3.5015509 0.0030123446 -0.041453246 0.2018248 -0.15133452 -3.5015509 0 237000 -3.5015509 -3.5015509 0.00016892722 -6.2968005e-05 0.0007668504 -0.00019710074 -3.5015509 0 237009 -3.5015509 -3.5015509 7.0236771e-06 5.19075e-05 1.6376189e-06 -3.2474087e-05 -3.5015509 0 Loop time of 0.347093 on 1 procs for 169 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50154975211 -3.50155090376 -3.50155090376 Force two-norm initial, final = 0.00299596 9.54402e-09 Force max component initial, final = 0.0024661 3.83147e-09 Final line search alpha, max atom move = 0.5 1.91574e-09 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28769 | 0.28769 | 0.28769 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 4.75 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.08 Other | | 0.04254 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 237009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237009 -3.5016791 -3.5016791 -9.9892489 2.962149 -2.6563934 -30.273502 -3.5016791 0 237100 -3.50168 -3.50168 -0.022204098 -0.009522641 -0.013329921 -0.043759733 -3.50168 0 237200 -3.50168 -3.50168 -0.00013889815 -0.00017970781 -0.00013851677 -9.8469864e-05 -3.50168 0 237299 -3.50168 -3.50168 5.6879697e-07 1.5007442e-06 4.1206682e-07 -2.0642008e-07 -3.50168 0 Loop time of 0.751128 on 1 procs for 290 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 = -3.50167914701 -3.50168004787 -3.50168004787 Force two-norm initial, final = 0.00266964 1.16491e-10 Force max component initial, final = 0.00223458 1.1077e-10 Final line search alpha, max atom move = 1 1.1077e-10 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59778 | 0.59778 | 0.59778 | 0.0 | 79.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035701 | 0.035701 | 0.035701 | 0.0 | 4.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.08 Other | | 0.1169 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 237299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237299 -3.5020729 -3.5020729 -27.717469 11.972971 -7.1009917 -88.024386 -3.5020729 0 237300 -3.5020736 -3.5020736 27.957646 25.482582 23.485425 34.904931 -3.5020736 0 237400 -3.5020813 -3.5020813 0.14219027 0.17447841 0.11863597 0.13345644 -3.5020813 0 237500 -3.5020813 -3.5020813 -0.00025216734 -0.00015245732 -0.00051472023 -8.9324467e-05 -3.5020813 0 237565 -3.5020813 -3.5020813 9.5817604e-06 3.3701698e-05 8.076295e-06 -1.3032712e-05 -3.5020813 0 Loop time of 0.712433 on 1 procs for 266 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50207286373 -3.5020812745 -3.5020812745 Force two-norm initial, final = 0.00792008 3.67568e-09 Force max component initial, final = 0.00649713 2.48726e-09 Final line search alpha, max atom move = 1 2.48726e-09 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6209 | 0.6209 | 0.6209 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026129 | 0.026129 | 0.026129 | 0.0 | 3.67 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.06485 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 237565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237565 -3.502733 -3.502733 -48.020993 17.230814 -13.148985 -148.14481 -3.502733 0 237600 -3.5027565 -3.5027565 -2.1504682 6.7814495 -5.6315162 -7.6013381 -3.5027565 0 237700 -3.5027569 -3.5027569 -0.065208641 -0.10652586 0.054030947 -0.14313102 -3.5027569 0 237800 -3.5027569 -3.5027569 0.00034526359 -0.00089847775 0.0019177741 1.6494413e-05 -3.5027569 0 237848 -3.5027569 -3.5027569 0.00085539032 0.00032627712 0.0016827798 0.00055711406 -3.5027569 0 Loop time of 0.591621 on 1 procs for 283 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50273303513 -3.50275687185 -3.50275687185 Force two-norm initial, final = 0.013266 1.35647e-07 Force max component initial, final = 0.0109335 1.24175e-07 Final line search alpha, max atom move = 1 1.24175e-07 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48366 | 0.48366 | 0.48366 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033674 | 0.033674 | 0.033674 | 0.0 | 5.69 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.11 Other | | 0.07345 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 237848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237848 -3.5036627 -3.5036627 -65.437685 22.453696 -16.535088 -202.23166 -3.5036627 0 237900 -3.5037088 -3.5037088 0.27495779 1.0393988 -1.466579 1.2520536 -3.5037088 0 238000 -3.5037089 -3.5037089 -0.019815993 -0.0015041826 -0.031013244 -0.026930553 -3.5037089 0 238100 -3.5037089 -3.5037089 0.0038475872 0.010788655 0.0038821911 -0.0031280846 -3.5037089 0 238200 -3.5037089 -3.5037089 -0.00028346185 -8.329483e-05 -0.0004427132 -0.00032437754 -3.5037089 0 238203 -3.5037089 -3.5037089 -3.3441491e-06 -1.3363575e-05 3.1517069e-05 -2.8185941e-05 -3.5037089 0 Loop time of 1.00577 on 1 procs for 355 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50366270257 -3.50370888659 -3.50370888659 Force two-norm initial, final = 0.0181746 1.24031e-08 Force max component initial, final = 0.0149227 3.44001e-09 Final line search alpha, max atom move = 0.5 1.72e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7959 | 0.7959 | 0.7959 | 0.0 | 79.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069911 | 0.069911 | 0.069911 | 0.0 | 6.95 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.07 Other | | 0.1389 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 238203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238203 -3.504864 -3.504864 -83.634316 25.792356 -21.388843 -255.30646 -3.504864 0 238300 -3.5049387 -3.5049387 0.17838814 1.0675871 -0.96259069 0.43016799 -3.5049387 0 238400 -3.5049387 -3.5049387 0.00063483144 0.00054747573 0.00097032918 0.00038668941 -3.5049387 0 238500 -3.5049387 -3.5049387 1.0389877e-06 -3.7789825e-06 4.4992448e-06 2.3967007e-06 -3.5049387 0 238566 -3.5049387 -3.5049387 -3.5530787e-09 8.3712124e-10 -4.0821673e-09 -7.4141899e-09 -3.5049387 0 Loop time of 0.865568 on 1 procs for 363 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5048639992 -3.50493874042 -3.50493874042 Force two-norm initial, final = 0.0229588 2.14664e-11 Force max component initial, final = 0.0188346 5.80458e-12 Final line search alpha, max atom move = 0.5 2.90229e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73182 | 0.73182 | 0.73182 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04111 | 0.04111 | 0.04111 | 0.0 | 4.75 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.09167 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 238566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238566 -3.5063284 -3.5063284 -98.840043 31.137984 -25.579713 -302.0784 -3.5063284 0 238600 -3.5064328 -3.5064328 3.397475 3.5071075 -0.34381611 7.0291337 -3.5064328 0 238700 -3.5064356 -3.5064356 0.0054932519 0.027663856 0.078781234 -0.089965334 -3.5064356 0 238800 -3.5064356 -3.5064356 -0.0021994829 -0.0037981344 0.00073512938 -0.0035354438 -3.5064356 0 238900 -3.5064356 -3.5064356 -1.8707552e-06 3.7899549e-06 -7.3456689e-06 -2.0565517e-06 -3.5064356 0 238921 -3.5064356 -3.5064356 -1.1503712e-08 5.1364978e-07 -1.8623306e-07 -3.6192786e-07 -3.5064356 0 Loop time of 0.898523 on 1 procs for 355 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50632844687 -3.50643563395 -3.50643563395 Force two-norm initial, final = 0.0272438 4.3104e-10 Force max component initial, final = 0.0222783 1.071e-10 Final line search alpha, max atom move = 0.5 5.35501e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71762 | 0.71762 | 0.71762 | 0.0 | 79.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041874 | 0.041874 | 0.041874 | 0.0 | 4.66 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.138 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 238921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238921 -3.5080299 -3.5080299 -111.11675 33.999597 -28.208936 -339.14092 -3.5080299 0 239000 -3.508169 -3.508169 0.61487916 -1.2580073 2.3873421 0.71530264 -3.508169 0 239100 -3.508169 -3.508169 0.14104907 0.1549808 0.31320995 -0.045043527 -3.508169 0 239200 -3.508169 -3.508169 0.020527128 0.0046866561 0.0070761292 0.049818598 -3.508169 0 239276 -3.508169 -3.508169 2.3022198e-05 -0.00087040215 0.001202254 -0.00026278526 -3.508169 0 Loop time of 0.789583 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50802991354 -3.50816903367 -3.50816903367 Force two-norm initial, final = 0.0307044 2.56722e-07 Force max component initial, final = 0.0250027 8.86038e-08 Final line search alpha, max atom move = 0.5 4.43019e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64502 | 0.64502 | 0.64502 | 0.0 | 81.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040238 | 0.040238 | 0.040238 | 0.0 | 5.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.1035 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 239276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239276 -3.5099119 -3.5099119 -120.93168 34.300107 -29.942224 -367.15293 -3.5099119 0 239300 -3.510068 -3.510068 -32.758765 -15.344651 -66.179138 -16.752506 -3.510068 0 239400 -3.510076 -3.510076 0.52025754 -0.11430729 1.0124633 0.66261657 -3.510076 0 239500 -3.510076 -3.510076 0.03031511 0.049471174 -0.020864614 0.062338771 -3.510076 0 239600 -3.510076 -3.510076 0.00040536789 -0.0013592657 -0.00044319901 0.0030185683 -3.510076 0 239631 -3.510076 -3.510076 3.384261e-05 -0.0001728428 0.00014121177 0.00013315886 -3.510076 0 Loop time of 0.893334 on 1 procs for 355 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50991192121 -3.51007598942 -3.51007598942 Force two-norm initial, final = 0.0332265 5.47351e-08 Force max component initial, final = 0.0270571 1.2848e-08 Final line search alpha, max atom move = 0.5 6.42399e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73274 | 0.73274 | 0.73274 | 0.0 | 82.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065981 | 0.065981 | 0.065981 | 0.0 | 7.39 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.09 Other | | 0.09352 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 239631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239631 -3.5118627 -3.5118627 -125.17671 30.579712 -36.857307 -369.25254 -3.5118627 0 239700 -3.5120314 -3.5120314 -0.49339471 -1.9031427 0.13514027 0.28781829 -3.5120314 0 239800 -3.5120315 -3.5120315 -0.019490651 -0.026375686 -0.031596021 -0.00050024725 -3.5120315 0 239900 -3.5120315 -3.5120315 -0.00013606959 0.00017304874 -0.00017777766 -0.00040347985 -3.5120315 0 240000 -3.5120315 -3.5120315 1.1049269e-06 -3.5343391e-07 2.7484461e-06 9.1976832e-07 -3.5120315 0 240100 -3.5120315 -3.5120315 5.4614848e-08 1.252535e-07 4.0061805e-08 -1.4707639e-09 -3.5120315 0 240200 -3.5120315 -3.5120315 5.1339456e-10 3.6380708e-10 -1.8390491e-10 1.3602815e-09 -3.5120315 0 240219 -3.5120315 -3.5120315 -2.3750599e-10 1.1572866e-09 -4.2874927e-10 -1.4410553e-09 -3.5120315 0 Loop time of 1.47468 on 1 procs for 588 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 = -3.5118627404 -3.51203152933 -3.51203152933 Force two-norm initial, final = 0.0335485 1.58273e-13 Force max component initial, final = 0.0272003 1.06159e-13 Final line search alpha, max atom move = 1 1.06159e-13 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071217 | 0.071217 | 0.071217 | 0.0 | 4.83 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.03 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.09 Other | | 0.1933 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 240219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240219 -3.5136859 -3.5136859 -111.67276 29.011107 -32.274159 -331.75523 -3.5136859 0 240300 -3.5138251 -3.5138251 -1.0061682 3.0558199 -7.560761 1.4864366 -3.5138251 0 240400 -3.5138257 -3.5138257 -0.11531551 0.27285477 0.097362035 -0.71616334 -3.5138257 0 240500 -3.5138257 -3.5138257 -0.01018865 -0.037145811 -0.059027099 0.06560696 -3.5138257 0 240600 -3.5138257 -3.5138257 0.0032931519 -0.0038527794 0.0010805874 0.012651648 -3.5138257 0 240700 -3.5138257 -3.5138257 1.9653627e-06 -4.6359737e-05 2.9718901e-05 2.2536924e-05 -3.5138257 0 240800 -3.5138257 -3.5138257 7.0204292e-08 -5.8422559e-08 1.1589036e-07 1.5314508e-07 -3.5138257 0 240900 -3.5138257 -3.5138257 6.6776683e-10 -1.0510037e-09 3.4229078e-09 -3.6860366e-10 -3.5138257 0 240920 -3.5138257 -3.5138257 -1.9441563e-10 -1.0546375e-09 2.0404133e-09 -1.5690227e-09 -3.5138257 0 Loop time of 2.58401 on 1 procs for 701 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51368586533 -3.51382574288 -3.51382574288 Force two-norm initial, final = 0.0303513 2.12091e-13 Force max component initial, final = 0.0244278 1.50195e-13 Final line search alpha, max atom move = 1 1.50195e-13 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1055 | 2.1055 | 2.1055 | 0.0 | 81.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 4.53 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.06 Other | | 0.3596 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 240920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240920 -3.5150948 -3.5150948 -84.53566 21.510861 -25.468244 -249.6496 -3.5150948 0 241000 -3.5151733 -3.5151733 -0.63923691 -0.65215941 -2.7642487 1.4986974 -3.5151733 0 241100 -3.5151733 -3.5151733 -0.0051708541 -0.0056137976 -0.060752094 0.05085333 -3.5151733 0 241200 -3.5151733 -3.5151733 0.00075000314 0.0011281913 0.00037687345 0.00074494471 -3.5151733 0 241275 -3.5151733 -3.5151733 1.595114e-07 1.8830283e-05 -8.0885932e-06 -1.0263155e-05 -3.5151733 0 Loop time of 0.725224 on 1 procs for 355 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51509475709 -3.51517334619 -3.51517334619 Force two-norm initial, final = 0.0229343 7.85924e-09 Force max component initial, final = 0.0183754 1.60647e-09 Final line search alpha, max atom move = 0.5 8.03234e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034896 | 0.034896 | 0.034896 | 0.0 | 4.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.0879 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 241275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241275 -3.5157589 -3.5157589 -39.091994 11.253738 -13.687202 -114.84252 -3.5157589 0 241300 -3.5157744 -3.5157744 1.7293054 -12.249334 6.608928 10.828323 -3.5157744 0 241400 -3.515775 -3.515775 -0.018958946 -0.08291884 0.0084689558 0.017573046 -3.515775 0 241500 -3.515775 -3.515775 -0.00047153299 -0.00065399168 -0.00036371634 -0.00039689094 -3.515775 0 241600 -3.515775 -3.515775 -2.397866e-06 -1.0482048e-06 -2.8593353e-06 -3.286058e-06 -3.515775 0 241700 -3.515775 -3.515775 6.8299128e-08 7.3048785e-08 1.1982547e-07 1.2023126e-08 -3.515775 0 241715 -3.515775 -3.515775 -1.8293441e-08 -2.0202528e-08 -1.7055771e-08 -1.7622025e-08 -3.515775 0 Loop time of 1.34125 on 1 procs for 440 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 = -3.51575886092 -3.5157749727 -3.5157749727 Force two-norm initial, final = 0.0105809 2.44328e-12 Force max component initial, final = 0.00845072 1.48634e-12 Final line search alpha, max atom move = 1 1.48634e-12 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 79.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 9.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.07 Other | | 0.1575 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 241715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241715 -3.5154636 -3.5154636 21.419006 1.0920422 2.8446649 60.320311 -3.5154636 0 241800 -3.5154677 -3.5154677 0.1502469 0.27848078 0.30695045 -0.13469051 -3.5154677 0 241900 -3.5154677 -3.5154677 0.0099669684 0.04279327 0.032693301 -0.045585665 -3.5154677 0 242000 -3.5154677 -3.5154677 -1.5759659e-07 0.00013897356 8.4547955e-05 -0.0002239943 -3.5154677 0 242071 -3.5154677 -3.5154677 -9.4625522e-08 1.9166653e-06 -1.4841942e-06 -7.1634762e-07 -3.5154677 0 Loop time of 0.932328 on 1 procs for 356 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51546356262 -3.51546773552 -3.51546773552 Force two-norm initial, final = 0.00550552 8.62263e-10 Force max component initial, final = 0.00443817 2.11786e-10 Final line search alpha, max atom move = 0.5 1.05893e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.788 | 0.788 | 0.788 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041839 | 0.041839 | 0.041839 | 0.0 | 4.49 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.1016 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 242071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242071 -3.5142674 -3.5142674 78.642006 -14.329478 18.38818 231.86732 -3.5142674 0 242100 -3.5143257 -3.5143257 0.78570573 -9.9817654 20.257381 -7.9184988 -3.5143257 0 242200 -3.5143273 -3.5143273 -0.76895322 -0.43589141 0.10322818 -1.9741964 -3.5143273 0 242300 -3.5143273 -3.5143273 1.8925559e-05 0.00098557579 0.0023045228 -0.0032333219 -3.5143273 0 242400 -3.5143273 -3.5143273 8.2213632e-05 0.00025082591 0.00034669641 -0.00035088143 -3.5143273 0 242426 -3.5143273 -3.5143273 1.5688583e-05 -1.6407974e-05 4.2963675e-05 2.0510049e-05 -3.5143273 0 Loop time of 1.19675 on 1 procs for 355 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51426737264 -3.51432732261 -3.51432732261 Force two-norm initial, final = 0.0213099 6.5775e-09 Force max component initial, final = 0.0170611 3.16189e-09 Final line search alpha, max atom move = 0.5 1.58094e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95508 | 0.95508 | 0.95508 | 0.0 | 79.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069307 | 0.069307 | 0.069307 | 0.0 | 5.79 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.05 Other | | 0.1715 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 242426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242426 -3.5124801 -3.5124801 123.57504 -26.072458 30.723603 366.07398 -3.5124801 0 242500 -3.5126194 -3.5126194 1.0518895 2.6531312 -0.5804913 1.0830286 -3.5126194 0 242600 -3.5126194 -3.5126194 0.00076001261 -0.0012932509 0.0088756472 -0.0053023584 -3.5126194 0 242700 -3.5126194 -3.5126194 6.3566064e-06 3.5619453e-06 9.6135144e-07 1.4546523e-05 -3.5126194 0 242800 -3.5126194 -3.5126194 -5.9519221e-08 8.2675845e-07 -1.9750001e-08 -9.8556611e-07 -3.5126194 0 242846 -3.5126194 -3.5126194 -1.5510872e-07 -5.6962817e-07 6.4434056e-08 3.9867963e-08 -3.5126194 0 Loop time of 1.12006 on 1 procs for 420 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51248008736 -3.51261942334 -3.51261942334 Force two-norm initial, final = 0.03347 4.2648e-11 Force max component initial, final = 0.0269422 4.19436e-11 Final line search alpha, max atom move = 1 4.19436e-11 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88976 | 0.88976 | 0.88976 | 0.0 | 79.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072758 | 0.072758 | 0.072758 | 0.0 | 6.50 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.1566 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 242846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242846 -3.5104585 -3.5104585 146.66721 -31.376445 36.063275 435.31479 -3.5104585 0 242900 -3.5106491 -3.5106491 -2.9179475 -3.5078396 -4.5655191 -0.68048392 -3.5106491 0 243000 -3.5106495 -3.5106495 -0.072383761 -0.15936993 0.014104732 -0.071886081 -3.5106495 0 243100 -3.5106495 -3.5106495 -0.00079762071 0.00031914811 -0.0017603393 -0.0009516709 -3.5106495 0 243200 -3.5106495 -3.5106495 -1.4728694e-08 -1.7489909e-06 1.1424313e-06 5.6237353e-07 -3.5106495 0 243300 -3.5106495 -3.5106495 5.5552589e-07 6.7850306e-07 4.683375e-07 5.1973711e-07 -3.5106495 0 243400 -3.5106495 -3.5106495 1.2788997e-09 2.1156059e-09 -1.1645428e-10 1.8375476e-09 -3.5106495 0 243443 -3.5106495 -3.5106495 4.2883224e-10 6.0184272e-10 2.6564319e-10 4.1901083e-10 -3.5106495 0 Loop time of 1.21553 on 1 procs for 597 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 = -3.5104584904 -3.51064946676 -3.51064946676 Force two-norm initial, final = 0.0397057 8.049e-14 Force max component initial, final = 0.0320491 4.4334e-14 Final line search alpha, max atom move = 1 4.4334e-14 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060309 | 0.060309 | 0.060309 | 0.0 | 4.96 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.08 Other | | 0.1475 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 243443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243443 -3.5084587 -3.5084587 149.12653 -39.15744 37.712877 448.82416 -3.5084587 0 243500 -3.5086576 -3.5086576 -5.574565 -5.8479425 -0.74591937 -10.129833 -3.5086576 0 243600 -3.5086579 -3.5086579 0.013191594 0.087671153 -0.1798269 0.13173053 -3.5086579 0 243700 -3.5086579 -3.5086579 0.00089008835 -0.00092318922 -0.013719234 0.017312688 -3.5086579 0 243798 -3.5086579 -3.5086579 1.3936116e-06 0.0002607539 -0.00016299224 -9.3580827e-05 -3.5086579 0 Loop time of 0.931683 on 1 procs for 355 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50845868551 -3.50865788901 -3.50865788901 Force two-norm initial, final = 0.0408669 5.78019e-08 Force max component initial, final = 0.0330575 1.92161e-08 Final line search alpha, max atom move = 0.5 9.60807e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76482 | 0.76482 | 0.76482 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 4.27 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.08 Other | | 0.1261 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 243798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243798 -3.5066238 -3.5066238 142.0382 -38.139797 34.235762 430.01862 -3.5066238 0 243800 -3.5066635 -3.5066635 122.86345 347.79649 261.28674 -240.49289 -3.5066635 0 243900 -3.5068022 -3.5068022 0.14991172 1.078443 0.69553543 -1.3242433 -3.5068022 0 244000 -3.5068022 -3.5068022 0.13162924 0.14211624 0.16756123 0.085210259 -3.5068022 0 244100 -3.5068022 -3.5068022 -0.0081052013 -0.0070349898 -0.0089077983 -0.008372816 -3.5068022 0 244153 -3.5068022 -3.5068022 1.6619426e-05 8.1670107e-05 -0.00024316364 0.00021135181 -3.5068022 0 Loop time of 0.881796 on 1 procs for 355 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50662384591 -3.50680222976 -3.50680222976 Force two-norm initial, final = 0.0388884 9.86523e-08 Force max component initial, final = 0.0316862 2.51806e-08 Final line search alpha, max atom move = 0.5 1.25903e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74605 | 0.74605 | 0.74605 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037705 | 0.037705 | 0.037705 | 0.0 | 4.28 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.09719 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 244153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244153 -3.5050274 -3.5050274 123.75122 -37.929111 29.974219 379.20855 -3.5050274 0 244200 -3.5051674 -3.5051674 -4.2891465 -11.794011 5.1834364 -6.2568645 -3.5051674 0 244300 -3.505168 -3.505168 -0.0057913486 -0.0019307391 0.00082374967 -0.016267057 -3.505168 0 244400 -3.505168 -3.505168 -0.00037866513 -0.00061975161 2.3202605e-05 -0.0005394464 -3.505168 0 244500 -3.505168 -3.505168 -1.0731615e-07 -5.9723262e-08 -2.1027867e-07 -5.1946523e-08 -3.505168 0 244518 -3.505168 -3.505168 1.1084629e-09 -1.0967431e-08 -1.6841261e-09 1.5976946e-08 -3.505168 0 Loop time of 0.809775 on 1 procs for 365 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5050273983 -3.50516804585 -3.50516804585 Force two-norm initial, final = 0.0343164 1.00392e-11 Force max component initial, final = 0.0279542 1.88725e-12 Final line search alpha, max atom move = 0.5 9.43625e-13 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64577 | 0.64577 | 0.64577 | 0.0 | 79.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059259 | 0.059259 | 0.059259 | 0.0 | 7.32 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.14 Other | | 0.1034 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109178 ave 109178 max 109178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109178 Ave neighs/atom = 941.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 244518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244518 -3.5036922 -3.5036922 105.16749 -31.927298 25.230484 322.19927 -3.5036922 0 244600 -3.5037938 -3.5037938 0.034193728 0.27950943 -0.036309607 -0.14061864 -3.5037938 0 244700 -3.5037938 -3.5037938 -0.017172462 -0.047511092 -0.042165049 0.038158757 -3.5037938 0 244800 -3.5037938 -3.5037938 0.016990557 0.013842609 0.018298643 0.01883042 -3.5037938 0 244874 -3.5037938 -3.5037938 1.6995618e-07 5.606151e-06 -5.5893785e-06 4.9309598e-07 -3.5037938 0 Loop time of 0.68688 on 1 procs for 356 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50369217373 -3.50379380529 -3.50379380529 Force two-norm initial, final = 0.0290445 1.32986e-08 Force max component initial, final = 0.0237608 2.56578e-09 Final line search alpha, max atom move = 0.5 1.28289e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57345 | 0.57345 | 0.57345 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 4.49 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.07 Other | | 0.08195 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 244874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244874 -3.5026283 -3.5026283 84.820683 -27.466691 19.931447 261.99729 -3.5026283 0 244900 -3.5026924 -3.5026924 -18.614167 -2.6221346 -38.309094 -14.911272 -3.5026924 0 245000 -3.5026947 -3.5026947 -0.030564317 0.29976985 0.0054399269 -0.39690272 -3.5026947 0 245058 -3.5026947 -3.5026947 0.0026187544 0.0074671396 0.0033366615 -0.0029475379 -3.5026947 0 Loop time of 0.546833 on 1 procs for 184 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50262825098 -3.50269471308 -3.50269471308 Force two-norm initial, final = 0.0234725 6.88196e-07 Force max component initial, final = 0.0193277 5.51028e-07 Final line search alpha, max atom move = 1 5.51028e-07 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47659 | 0.47659 | 0.47659 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.04 Other | | 0.05316 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 245058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245058 -3.5018352 -3.5018352 61.160863 -22.985107 14.245058 192.22264 -3.5018352 0 245100 -3.5018722 -3.5018722 0.17802094 -1.3192075 0.10145989 1.7518104 -3.5018722 0 245200 -3.5018724 -3.5018724 0.0065373335 0.012817396 -0.0078494929 0.014644098 -3.5018724 0 245274 -3.5018724 -3.5018724 -1.8099766e-06 0.00011215939 -4.8514082e-05 -6.907524e-05 -3.5018724 0 Loop time of 0.935559 on 1 procs for 216 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5018352239 -3.50187239623 -3.50187239623 Force two-norm initial, final = 0.0172923 1.41046e-08 Force max component initial, final = 0.0141843 8.27831e-09 Final line search alpha, max atom move = 1 8.27831e-09 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70434 | 0.70434 | 0.70434 | 0.0 | 75.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051088 | 0.051088 | 0.051088 | 0.0 | 5.46 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.1796 | | | 19.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 245274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245274 -3.5013087 -3.5013087 40.922214 -16.130824 10.037291 128.86017 -3.5013087 0 245300 -3.5013249 -3.5013249 -0.083975672 -2.7861992 0.61908744 1.9151848 -3.5013249 0 245400 -3.5013254 -3.5013254 0.029113181 0.020647587 -0.052049493 0.11874145 -3.5013254 0 245500 -3.5013254 -3.5013254 0.0006327733 0.00066142926 0.00032287279 0.00091401786 -3.5013254 0 245600 -3.5013254 -3.5013254 1.6613552e-06 8.2069135e-06 -1.2234052e-06 -1.9994428e-06 -3.5013254 0 245630 -3.5013254 -3.5013254 4.2360689e-08 5.3341867e-08 2.0422282e-08 5.3317919e-08 -3.5013254 0 Loop time of 1.57732 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50130872253 -3.50132538059 -3.50132538059 Force two-norm initial, final = 0.011546 1.12957e-10 Force max component initial, final = 0.00951074 2.0847e-11 Final line search alpha, max atom move = 0.5 1.04235e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 77.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074536 | 0.074536 | 0.074536 | 0.0 | 4.73 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.285 | | | 18.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 245630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245630 -3.5010458 -3.5010458 21.211999 -5.6500358 4.8377977 64.448236 -3.5010458 0 245700 -3.5010501 -3.5010501 -0.14416418 -0.53889565 -0.027985326 0.13438844 -3.5010501 0 245800 -3.5010501 -3.5010501 0.063406549 0.15054041 0.064638258 -0.02495902 -3.5010501 0 245900 -3.5010501 -3.5010501 -0.00042689454 -0.00046909427 -0.0013407173 0.00052912793 -3.5010501 0 245987 -3.5010501 -3.5010501 3.1775291e-08 1.8357555e-07 -4.9239972e-08 -3.9009701e-08 -3.5010501 0 Loop time of 1.04899 on 1 procs for 357 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50104581072 -3.50105007087 -3.50105007087 Force two-norm initial, final = 0.00575893 2.95915e-09 Force max component initial, final = 0.00475739 4.52806e-10 Final line search alpha, max atom move = 0.5 2.26403e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9061 | 0.9061 | 0.9061 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042587 | 0.042587 | 0.042587 | 0.0 | 4.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.0993 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 245987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245987 -3.501044 -3.501044 0.14063718 -0.67178421 0.61254642 0.48114933 -3.501044 0 246000 -3.501044 -3.501044 -0.0057771316 0.014429385 -0.042863403 0.011102622 -3.501044 0 246100 -3.501044 -3.501044 -1.0865098e-05 8.7966466e-05 -9.7862969e-05 -2.2698792e-05 -3.501044 0 246200 -3.501044 -3.501044 -2.2445857e-08 -9.3554072e-09 1.9203394e-09 -5.9902502e-08 -3.501044 0 246236 -3.501044 -3.501044 -7.6016761e-09 4.8943873e-09 -2.0889733e-08 -6.8096824e-09 -3.501044 0 Loop time of 0.964322 on 1 procs for 249 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50104398585 -3.50104398815 -3.50104398815 Force two-norm initial, final = 0.000113701 1.96507e-12 Force max component initial, final = 4.95929e-05 1.54214e-12 Final line search alpha, max atom move = 1 1.54214e-12 Iterations, force evaluations = 249 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78975 | 0.78975 | 0.78975 | 0.0 | 81.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057941 | 0.057941 | 0.057941 | 0.0 | 6.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.116 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 246236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246236 -3.5013045 -3.5013045 -18.129395 8.411086 -4.3137028 -58.485568 -3.5013045 0 246300 -3.5013081 -3.5013081 0.73321269 0.86950612 1.1454852 0.18464676 -3.5013081 0 246400 -3.5013081 -3.5013081 0.0027131239 -0.0018114707 0.002520008 0.0074308345 -3.5013081 0 246500 -3.5013081 -3.5013081 1.2179147e-05 4.8000441e-05 0.00012664458 -0.00013810758 -3.5013081 0 246600 -3.5013081 -3.5013081 2.7668669e-07 8.1677395e-07 6.8043082e-07 -6.6714471e-07 -3.5013081 0 246700 -3.5013081 -3.5013081 9.4888115e-09 2.4822932e-08 6.5743058e-09 -2.9308038e-09 -3.5013081 0 246713 -3.5013081 -3.5013081 -3.039046e-09 -4.2694095e-09 -5.5408678e-09 6.931392e-10 -3.5013081 0 Loop time of 1.7729 on 1 procs for 477 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50130445433 -3.50130813019 -3.50130813019 Force two-norm initial, final = 0.00526073 8.16083e-13 Force max component initial, final = 0.00431757 4.09018e-13 Final line search alpha, max atom move = 1 4.09018e-13 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4116 | 1.4116 | 1.4116 | 0.0 | 79.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085153 | 0.085153 | 0.085153 | 0.0 | 4.80 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.07 Other | | 0.2746 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 246713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246713 -3.5018274 -3.5018274 -37.414631 14.20839 -8.6512262 -117.80106 -3.5018274 0 246800 -3.5018425 -3.5018425 0.087388004 0.0081635846 0.34236319 -0.088362762 -3.5018425 0 246900 -3.5018425 -3.5018425 0.0010971114 0.0012947837 0.0010091141 0.00098743648 -3.5018425 0 247000 -3.5018425 -3.5018425 -1.2805257e-07 -1.5626663e-07 -6.1402929e-07 3.8613822e-07 -3.5018425 0 247098 -3.5018425 -3.5018425 -2.32728e-08 -2.0160118e-08 -5.0178479e-09 -4.4640434e-08 -3.5018425 0 Loop time of 1.43251 on 1 procs for 385 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50182742256 -3.50184252457 -3.50184252457 Force two-norm initial, final = 0.0105617 5.29229e-12 Force max component initial, final = 0.00869582 3.29527e-12 Final line search alpha, max atom move = 1 3.29527e-12 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 7.06 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.07 Other | | 0.137 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 247098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247098 -3.5026165 -3.5026165 -57.382676 18.607374 -14.251952 -176.50345 -3.5026165 0 247100 -3.502623 -3.502623 -95.026949 -171.80188 -137.42731 24.148342 -3.502623 0 247200 -3.5026507 -3.5026507 -0.21034358 -0.50004454 -0.53832658 0.40734037 -3.5026507 0 247300 -3.5026507 -3.5026507 -0.021049749 -0.02723969 -0.029307387 -0.0066021692 -3.5026507 0 247400 -3.5026507 -3.5026507 -0.0034593483 -0.0033621395 -0.0029571757 -0.0040587297 -3.5026507 0 247500 -3.5026507 -3.5026507 0.00026034974 0.00028870291 0.00028713532 0.00020521099 -3.5026507 0 247600 -3.5026507 -3.5026507 4.7533229e-06 7.1810628e-06 2.2797244e-06 4.7991815e-06 -3.5026507 0 247700 -3.5026507 -3.5026507 4.5615006e-08 4.8095791e-08 4.1015342e-08 4.7733884e-08 -3.5026507 0 247733 -3.5026507 -3.5026507 -1.2887133e-09 -1.4486859e-09 -7.3503984e-10 -1.6824141e-09 -3.5026507 0 Loop time of 1.71852 on 1 procs for 635 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50261654807 -3.50265073904 -3.50265073904 Force two-norm initial, final = 0.0157879 2.51879e-13 Force max component initial, final = 0.0130273 1.24175e-13 Final line search alpha, max atom move = 1 1.24175e-13 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 81.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079392 | 0.079392 | 0.079392 | 0.0 | 4.62 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.08 Other | | 0.2398 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 247733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247733 -3.5036761 -3.5036761 -74.08565 23.921543 -16.872538 -229.30595 -3.5036761 0 247800 -3.5037356 -3.5037356 3.0453431 2.9534585 5.604859 0.57771164 -3.5037356 0 247900 -3.5037359 -3.5037359 0.2488089 0.17441579 0.053156333 0.51885459 -3.5037359 0 248000 -3.5037359 -3.5037359 0.016276196 0.028951049 0.031108692 -0.011231155 -3.5037359 0 248100 -3.5037359 -3.5037359 -0.00028894651 0.0020934547 0.0015076096 -0.0044679039 -3.5037359 0 248117 -3.5037359 -3.5037359 0.0014743522 0.0013609606 0.0013873456 0.0016747505 -3.5037359 0 Loop time of 1.03736 on 1 procs for 384 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50367608275 -3.50373592706 -3.50373592706 Force two-norm initial, final = 0.0205862 1.97573e-07 Force max component initial, final = 0.016921 1.23585e-07 Final line search alpha, max atom move = 1 1.23585e-07 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88461 | 0.88461 | 0.88461 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037493 | 0.037493 | 0.037493 | 0.0 | 3.61 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.05 Other | | 0.1144 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 248117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248117 -3.5050063 -3.5050063 -91.827838 27.073503 -21.829648 -280.72737 -3.5050063 0 248200 -3.5050974 -3.5050974 0.10131413 -0.0012702828 0.47485333 -0.16964066 -3.5050974 0 248300 -3.5050975 -3.5050975 0.02870123 -0.0009346364 0.033492206 0.053546122 -3.5050975 0 248400 -3.5050975 -3.5050975 0.00022589162 0.00027735484 0.00010805478 0.00029226523 -3.5050975 0 248472 -3.5050975 -3.5050975 -9.0426882e-09 -2.6158087e-07 7.3818889e-08 1.6063392e-07 -3.5050975 0 Loop time of 0.753058 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.5050062881 -3.50509746021 -3.50509746021 Force two-norm initial, final = 0.0252322 2.55349e-10 Force max component initial, final = 0.0207098 5.36608e-11 Final line search alpha, max atom move = 0.5 2.68304e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6188 | 0.6188 | 0.6188 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 5.02 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.09572 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 248472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248472 -3.5065942 -3.5065942 -106.30925 31.125455 -25.099203 -324.95399 -3.5065942 0 248500 -3.5067144 -3.5067144 -2.2925584 -6.5525616 7.2969668 -7.6220805 -3.5067144 0 248600 -3.5067193 -3.5067193 0.12519204 0.21540444 0.57613781 -0.41596614 -3.5067193 0 248700 -3.5067193 -3.5067193 -0.00025560017 0.003394337 0.0015936435 -0.0057547809 -3.5067193 0 248800 -3.5067193 -3.5067193 4.3667009e-06 6.2030909e-05 2.2696086e-05 -7.1626893e-05 -3.5067193 0 248900 -3.5067193 -3.5067193 -1.8344921e-06 1.2424505e-06 -6.3921493e-06 -3.5377759e-07 -3.5067193 0 249000 -3.5067193 -3.5067193 -7.9434297e-09 -7.7128479e-09 -1.5464902e-08 -6.5253956e-10 -3.5067193 0 249054 -3.5067193 -3.5067193 1.0068404e-09 1.3449414e-09 4.6397341e-10 1.2116063e-09 -3.5067193 0 Loop time of 2.05401 on 1 procs for 582 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 = -3.50659421271 -3.50671934834 -3.50671934834 Force two-norm initial, final = 0.0292903 1.57987e-13 Force max component initial, final = 0.0239644 9.91407e-14 Final line search alpha, max atom move = 1 9.91407e-14 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6131 | 1.6131 | 1.6131 | 0.0 | 78.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 5.43 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.05 Other | | 0.3278 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 249054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249054 -3.508406 -3.508406 -118.15702 32.360463 -26.973263 -359.85825 -3.508406 0 249100 -3.5085612 -3.5085612 0.20172864 8.2915137 4.7666045 -12.452932 -3.5085612 0 249200 -3.5085631 -3.5085631 0.26778804 0.45001657 0.62345356 -0.270106 -3.5085631 0 249297 -3.5085631 -3.5085631 -0.0018165834 -0.0040258582 -0.0032421407 0.0018182488 -3.5085631 0 Loop time of 0.850437 on 1 procs for 243 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50840600337 -3.50856314728 -3.50856314728 Force two-norm initial, final = 0.0325109 5.40675e-07 Force max component initial, final = 0.0265283 2.96628e-07 Final line search alpha, max atom move = 1 2.96628e-07 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72091 | 0.72091 | 0.72091 | 0.0 | 84.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040406 | 0.040406 | 0.040406 | 0.0 | 4.75 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.06 Other | | 0.08856 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 249297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249297 -3.5103722 -3.5103722 -124.83499 31.552119 -29.871288 -376.18579 -3.5103722 0 249300 -3.510473 -3.510473 -141.61127 -387.03802 -212.56212 174.76632 -3.510473 0 249400 -3.510548 -3.510548 0.083924356 -0.23388421 0.11618761 0.36946967 -3.510548 0 249500 -3.5105481 -3.5105481 -0.038528848 -0.048741605 -0.0058534715 -0.060991466 -3.5105481 0 249600 -3.5105481 -3.5105481 -0.00032788592 -0.00059796817 -0.00047010279 8.44132e-05 -3.5105481 0 249700 -3.5105481 -3.5105481 -7.7562945e-06 -2.5484822e-05 2.637278e-05 -2.4156842e-05 -3.5105481 0 249800 -3.5105481 -3.5105481 -1.4029778e-09 1.0313635e-09 -1.784491e-09 -3.4558059e-09 -3.5105481 0 249900 -3.5105481 -3.5105481 1.5290923e-10 -2.3345611e-10 -4.5755587e-12 6.9675935e-10 -3.5105481 0 249913 -3.5105481 -3.5105481 -3.2441967e-10 -1.965665e-10 -1.5875718e-10 -6.1793533e-10 -3.5105481 0 Loop time of 1.88137 on 1 procs for 616 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51037222303 -3.51054805038 -3.51054805038 Force two-norm initial, final = 0.0341446 7.20496e-14 Force max component initial, final = 0.0277202 4.55364e-14 Final line search alpha, max atom move = 1 4.55364e-14 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5771 | 1.5771 | 1.5771 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094543 | 0.094543 | 0.094543 | 0.0 | 5.03 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.06 Other | | 0.2082 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 249913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249913 -3.5123531 -3.5123531 -123.78605 27.649367 -30.577137 -368.43038 -3.5123531 0 250000 -3.5125237 -3.5125237 1.1013283 -0.91216024 2.6475109 1.5686343 -3.5125237 0 250100 -3.5125238 -3.5125238 0.025046136 0.047083284 -0.033611556 0.06166668 -3.5125238 0 250200 -3.5125238 -3.5125238 0.0011109711 0.000230097 0.0022430638 0.00085975259 -3.5125238 0 250268 -3.5125238 -3.5125238 -7.6970554e-08 -9.5851993e-07 1.7445175e-06 -1.0169092e-06 -3.5125238 0 Loop time of 0.974923 on 1 procs for 355 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51235307353 -3.51252376874 -3.51252376874 Force two-norm initial, final = 0.0335285 1.42759e-09 Force max component initial, final = 0.0271368 3.6126e-10 Final line search alpha, max atom move = 0.5 1.8063e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80968 | 0.80968 | 0.80968 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060388 | 0.060388 | 0.060388 | 0.0 | 6.19 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.08 Other | | 0.1039 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 250268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250268 -3.5141216 -3.5141216 -109.14259 21.160906 -26.219516 -322.36917 -3.5141216 0 250300 -3.5142482 -3.5142482 -1.9993817 -2.1249798 19.18419 -23.057355 -3.5142482 0 250400 -3.5142511 -3.5142511 -0.33075029 -0.26092801 0.24160163 -0.97292449 -3.5142511 0 250500 -3.5142511 -3.5142511 -0.042782801 0.021745239 -0.012381756 -0.13771188 -3.5142511 0 250600 -3.5142511 -3.5142511 -0.02142113 0.012954314 -0.037058712 -0.040158992 -3.5142511 0 250700 -3.5142511 -3.5142511 0.0009909633 0.0013552025 -0.00016852633 0.0017862137 -3.5142511 0 250800 -3.5142511 -3.5142511 -0.00043697978 -1.1318991e-05 -0.00071356831 -0.00058605204 -3.5142511 0 250900 -3.5142511 -3.5142511 1.0038212e-05 1.3731515e-05 7.3072709e-06 9.0758485e-06 -3.5142511 0 250948 -3.5142511 -3.5142511 4.7445096e-07 -8.6031678e-07 1.1456485e-06 1.1380211e-06 -3.5142511 0 Loop time of 1.90361 on 1 procs for 680 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 = -3.51412163566 -3.5142511167 -3.5142511167 Force two-norm initial, final = 0.0293522 1.39144e-10 Force max component initial, final = 0.0237343 8.43236e-11 Final line search alpha, max atom move = 1 8.43236e-11 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.542 | 1.542 | 1.542 | 0.0 | 81.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 6.37 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.02 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.07 Other | | 0.2386 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 250948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250948 -3.5153665 -3.5153665 -74.968343 12.070005 -17.265814 -219.70922 -3.5153665 0 251000 -3.5154265 -3.5154265 9.0720635 3.2180205 12.362226 11.635944 -3.5154265 0 251100 -3.5154266 -3.5154266 -0.013884841 -0.065627431 0.074539904 -0.050566997 -3.5154266 0 251149 -3.5154266 -3.5154266 -0.00087675186 -0.0050272377 0.00037855165 0.0020184304 -3.5154266 0 Loop time of 0.46179 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 = -3.515366549 -3.51542661065 -3.51542661065 Force two-norm initial, final = 0.0201061 4.0663e-07 Force max component initial, final = 0.0161703 3.69874e-07 Final line search alpha, max atom move = 1 3.69874e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37702 | 0.37702 | 0.37702 | 0.0 | 81.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 5.40 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.05936 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 251149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251149 -3.5157732 -3.5157732 -23.331627 0.95669069 -3.2037731 -67.747798 -3.5157732 0 251200 -3.5157787 -3.5157787 1.1546501 1.7452209 0.96925301 0.74947632 -3.5157787 0 251300 -3.5157787 -3.5157787 0.0017230291 0.0072153318 -0.00099439666 -0.001051848 -3.5157787 0 251400 -3.5157787 -3.5157787 0.00014583135 0.0002784452 0.00010446254 5.4586313e-05 -3.5157787 0 251500 -3.5157787 -3.5157787 3.8110162e-07 3.9647804e-07 3.8957078e-07 3.5725604e-07 -3.5157787 0 251508 -3.5157787 -3.5157787 -1.2245561e-08 -2.1676799e-07 -2.7561822e-07 4.5564953e-07 -3.5157787 0 Loop time of 1.06505 on 1 procs for 359 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51577320822 -3.5157787452 -3.5157787452 Force two-norm initial, final = 0.00620562 7.28708e-11 Force max component initial, final = 0.004985 3.35281e-11 Final line search alpha, max atom move = 0.5 1.6764e-11 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91099 | 0.91099 | 0.91099 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034002 | 0.034002 | 0.034002 | 0.0 | 3.19 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.1193 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 251508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251508 -3.5152064 -3.5152064 38.577542 -9.7865684 14.017112 111.50208 -3.5152064 0 251600 -3.5152206 -3.5152206 -0.36411847 0.18426101 -0.40693176 -0.86968468 -3.5152206 0 251700 -3.5152206 -3.5152206 0.0020814162 -0.0052764027 0.012956707 -0.0014360556 -3.5152206 0 251800 -3.5152206 -3.5152206 4.2039212e-05 4.6829081e-05 3.1986506e-05 4.7302049e-05 -3.5152206 0 251831 -3.5152206 -3.5152206 6.0753911e-07 6.0483258e-07 -1.8085306e-07 1.3986378e-06 -3.5152206 0 Loop time of 1.11504 on 1 procs for 323 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51520638648 -3.51522056027 -3.51522056027 Force two-norm initial, final = 0.0102611 3.46044e-10 Force max component initial, final = 0.00820395 1.02904e-10 Final line search alpha, max atom move = 0.5 5.14521e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88849 | 0.88849 | 0.88849 | 0.0 | 79.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068888 | 0.068888 | 0.068888 | 0.0 | 6.18 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.1567 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 251831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251831 -3.5138226 -3.5138226 91.376929 -25.527578 28.538375 271.11999 -3.5138226 0 251900 -3.5139032 -3.5139032 -0.083101382 -0.23937574 -0.075247934 0.065319531 -3.5139032 0 252000 -3.5139033 -3.5139033 0.012607796 -0.00026877744 0.026372945 0.011719219 -3.5139033 0 252100 -3.5139033 -3.5139033 0.0010039653 -0.00015499575 0.0012625489 0.0019043429 -3.5139033 0 252161 -3.5139033 -3.5139033 0.0001540223 -0.0002851718 0.00027640701 0.0004708317 -3.5139033 0 Loop time of 1.48939 on 1 procs for 330 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51382259804 -3.51390326869 -3.51390326869 Force two-norm initial, final = 0.0249894 5.1306e-08 Force max component initial, final = 0.0199503 3.46438e-08 Final line search alpha, max atom move = 1 3.46438e-08 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1972 | 1.1972 | 1.1972 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042144 | 0.042144 | 0.042144 | 0.0 | 2.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.2492 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 252161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252161 -3.5119708 -3.5119708 130.68688 -32.118086 37.570105 386.60863 -3.5119708 0 252200 -3.5121207 -3.5121207 -37.095139 -35.7541 -40.938155 -34.593163 -3.5121207 0 252300 -3.5121239 -3.5121239 0.47742649 0.6283611 0.75649634 0.047422036 -3.5121239 0 252400 -3.5121239 -3.5121239 -0.0025222338 -0.00019706963 -0.0023494376 -0.0050201942 -3.5121239 0 252500 -3.5121239 -3.5121239 -6.819311e-06 -8.8294831e-06 -3.0876039e-05 1.9247589e-05 -3.5121239 0 252600 -3.5121239 -3.5121239 -2.8970532e-07 -4.765642e-07 -4.8341562e-07 9.0863858e-08 -3.5121239 0 252700 -3.5121239 -3.5121239 -1.519935e-09 -8.0294264e-10 -7.7689704e-09 4.0121082e-09 -3.5121239 0 252712 -3.5121239 -3.5121239 -5.4998423e-11 -7.5128415e-10 1.1886287e-10 4.6742602e-10 -3.5121239 0 Loop time of 1.57666 on 1 procs for 551 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51197080315 -3.51212388989 -3.51212388989 Force two-norm initial, final = 0.0353275 1.42431e-13 Force max component initial, final = 0.0284558 5.53254e-14 Final line search alpha, max atom move = 1 5.53254e-14 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2792 | 1.2792 | 1.2792 | 0.0 | 81.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071031 | 0.071031 | 0.071031 | 0.0 | 4.51 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.09 Other | | 0.2247 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 252712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252712 -3.5099821 -3.5099821 146.5325 -36.579149 41.903606 434.27304 -3.5099821 0 252800 -3.5101701 -3.5101701 2.4952923 -1.6744743 6.5602138 2.6001374 -3.5101701 0 252900 -3.5101708 -3.5101708 0.59046969 1.5811658 0.31381423 -0.12357092 -3.5101708 0 253000 -3.5101708 -3.5101708 0.18649653 0.18705066 0.26461457 0.10782438 -3.5101708 0 253100 -3.5101708 -3.5101708 -0.01245278 -0.011516398 0.0027242057 -0.028566148 -3.5101708 0 253200 -3.5101708 -3.5101708 -0.00013897932 -0.00016617323 -0.00013071546 -0.00012004926 -3.5101708 0 253300 -3.5101708 -3.5101708 -1.1364244e-05 -1.3871704e-05 -1.1226624e-05 -8.9944058e-06 -3.5101708 0 253345 -3.5101708 -3.5101708 3.6777266e-07 7.2708289e-07 -4.0404049e-08 4.1663913e-07 -3.5101708 0 Loop time of 1.45978 on 1 procs for 633 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50998210012 -3.51017082921 -3.51017082921 Force two-norm initial, final = 0.0396188 2.2627e-10 Force max component initial, final = 0.0319757 5.35649e-11 Final line search alpha, max atom move = 1 5.35649e-11 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066888 | 0.066888 | 0.066888 | 0.0 | 4.58 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.03 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.08 Other | | 0.1748 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 253345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253345 -3.5090582 -3.5090582 75.838726 17.178976 -17.320915 227.65812 -3.5090582 0 253400 -3.5091122 -3.5091122 2.316026 5.4987329 -0.78978706 2.2391321 -3.5091122 0 253500 -3.5091124 -3.5091124 0.038014376 -0.019050403 0.080678445 0.052415087 -3.5091124 0 253600 -3.5091124 -3.5091124 0.00080327248 0.0013772965 0.00062166449 0.00041085643 -3.5091124 0 253676 -3.5091124 -3.5091124 5.1461756e-05 0.00014454235 0.00011577149 -0.00010592858 -3.5091124 0 Loop time of 0.907453 on 1 procs for 331 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5090581643 -3.50911236273 -3.50911236273 Force two-norm initial, final = 0.0207007 1.67607e-08 Force max component initial, final = 0.0167696 1.06496e-08 Final line search alpha, max atom move = 1 1.06496e-08 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73639 | 0.73639 | 0.73639 | 0.0 | 81.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062892 | 0.062892 | 0.062892 | 0.0 | 6.93 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.1073 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 253676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253676 -3.5069573 -3.5069573 147.95612 -38.152291 33.263708 448.75694 -3.5069573 0 253700 -3.5071458 -3.5071458 7.6261324 -74.336073 34.778211 62.436259 -3.5071458 0 253800 -3.5071543 -3.5071543 0.27170193 -0.067574581 0.34336331 0.53931706 -3.5071543 0 253900 -3.5071543 -3.5071543 0.0014796049 0.0023578301 0.00025330741 0.001827677 -3.5071543 0 254000 -3.5071543 -3.5071543 6.6841076e-07 7.6765796e-06 -2.1738744e-06 -3.4974729e-06 -3.5071543 0 254043 -3.5071543 -3.5071543 -6.9517356e-08 -2.6922094e-07 7.2042058e-08 -1.1373188e-08 -3.5071543 0 Loop time of 0.932662 on 1 procs for 367 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50695731702 -3.50715426253 -3.50715426253 Force two-norm initial, final = 0.0407183 5.15736e-11 Force max component initial, final = 0.0330637 1.98467e-11 Final line search alpha, max atom move = 0.5 9.92333e-12 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78077 | 0.78077 | 0.78077 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046763 | 0.046763 | 0.046763 | 0.0 | 5.01 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.1041 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 254043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254043 -3.5052375 -3.5052375 133.66158 -36.721791 29.088029 408.61851 -3.5052375 0 254100 -3.5053994 -3.5053994 -2.5147998 -9.4053117 1.1113568 0.74955554 -3.5053994 0 254200 -3.5053996 -3.5053996 -0.062132396 -0.88436433 0.36132249 0.33664466 -3.5053996 0 254300 -3.5053997 -3.5053997 -0.017145247 -0.026198306 -0.010043124 -0.01519431 -3.5053997 0 254398 -3.5053997 -3.5053997 3.4094139e-06 0.00022218117 -0.00024204155 3.0088614e-05 -3.5053997 0 Loop time of 0.968799 on 1 procs for 355 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50523745913 -3.50539965291 -3.50539965291 Force two-norm initial, final = 0.0369445 6.94687e-08 Force max component initial, final = 0.0301197 1.78476e-08 Final line search alpha, max atom move = 0.5 8.92382e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83958 | 0.83958 | 0.83958 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039569 | 0.039569 | 0.039569 | 0.0 | 4.08 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.07 Other | | 0.08889 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 254398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254398 -3.5037757 -3.5037757 115.35913 -32.816915 25.198612 353.69569 -3.5037757 0 254400 -3.503802 -3.503802 102.39667 284.8361 215.64053 -193.28662 -3.503802 0 254500 -3.5038973 -3.5038973 2.1969658 1.0719384 0.18331078 5.3356483 -3.5038973 0 254600 -3.5038974 -3.5038974 0.29033155 0.085410597 0.32577933 0.45980472 -3.5038974 0 254700 -3.5038974 -3.5038974 0.023849831 0.034933148 0.017811455 0.018804889 -3.5038974 0 254754 -3.5038974 -3.5038974 -2.0845954e-06 5.0807208e-05 -2.6454752e-05 -3.0606243e-05 -3.5038974 0 Loop time of 1.15516 on 1 procs for 356 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50377572145 -3.50389738811 -3.50389738811 Force two-norm initial, final = 0.0318737 2.69277e-07 Force max component initial, final = 0.0260821 4.89515e-08 Final line search alpha, max atom move = 0.5 2.44758e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92651 | 0.92651 | 0.92651 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046227 | 0.046227 | 0.046227 | 0.0 | 4.00 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.07 Other | | 0.1814 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 254754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254754 -3.5025845 -3.5025845 95.170869 -29.659704 20.774645 294.39767 -3.5025845 0 254800 -3.5026674 -3.5026674 5.4743958 5.2515566 8.5058756 2.6657553 -3.5026674 0 254900 -3.5026679 -3.5026679 0.2303465 0.10073833 0.27281972 0.31748144 -3.5026679 0 255000 -3.5026679 -3.5026679 -0.004654421 0.0065102157 -0.0038227917 -0.016650687 -3.5026679 0 255100 -3.5026679 -3.5026679 2.9569011e-06 -8.6342823e-05 -0.00024661377 0.00034182729 -3.5026679 0 255109 -3.5026679 -3.5026679 1.0506714e-06 -5.7037021e-05 0.00014261173 -8.24227e-05 -3.5026679 0 Loop time of 1.04081 on 1 procs for 355 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50258449266 -3.50266792803 -3.50266792803 Force two-norm initial, final = 0.0263779 2.78984e-08 Force max component initial, final = 0.0217173 1.05232e-08 Final line search alpha, max atom move = 0.5 5.26161e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85715 | 0.85715 | 0.85715 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083045 | 0.083045 | 0.083045 | 0.0 | 7.98 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.09979 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 255109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255109 -3.5016655 -3.5016655 72.171042 -23.737692 15.155523 225.0953 -3.5016655 0 255200 -3.5017157 -3.5017157 0.1706831 0.17395712 0.29602677 0.042065406 -3.5017157 0 255300 -3.5017158 -3.5017158 0.00090497574 -0.00024393315 0.001063075 0.0018957854 -3.5017158 0 255400 -3.5017158 -3.5017158 -2.650777e-06 -1.2316121e-06 -1.1867595e-05 5.1468767e-06 -3.5017158 0 255472 -3.5017158 -3.5017158 1.9923133e-10 -8.5609755e-09 7.7421113e-09 1.4165582e-09 -3.5017158 0 Loop time of 0.733162 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50166546702 -3.50171575298 -3.50171575298 Force two-norm initial, final = 0.0202075 1.4073e-11 Force max component initial, final = 0.0166102 2.97693e-12 Final line search alpha, max atom move = 0.5 1.48846e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60513 | 0.60513 | 0.60513 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037034 | 0.037034 | 0.037034 | 0.0 | 5.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.09009 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 255472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255472 -3.5010126 -3.5010126 49.849953 -20.116916 10.59688 159.0699 -3.5010126 0 255500 -3.5010374 -3.5010374 4.6592018 6.5606249 2.3425881 5.0743925 -3.5010374 0 255600 -3.5010381 -3.5010381 0.0029899974 0.016302449 -0.027676344 0.020343887 -3.5010381 0 255700 -3.5010381 -3.5010381 -8.1102206e-05 0.00024394785 -0.00010923794 -0.00037801653 -3.5010381 0 255800 -3.5010381 -3.5010381 1.1196818e-06 1.7872168e-06 5.1626941e-07 1.055559e-06 -3.5010381 0 255829 -3.5010381 -3.5010381 -4.2519231e-08 -3.7962035e-08 -4.4032478e-08 -4.5563181e-08 -3.5010381 0 Loop time of 1.34021 on 1 procs for 357 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50101256854 -3.50103809769 -3.50103809769 Force two-norm initial, final = 0.0142903 9.91315e-12 Force max component initial, final = 0.0117409 3.36299e-12 Final line search alpha, max atom move = 0.5 1.68149e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085611 | 0.085611 | 0.085611 | 0.0 | 6.39 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.1641 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 255829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255829 -3.5006229 -3.5006229 32.2675 -7.9405108 7.3025382 97.440471 -3.5006229 0 255900 -3.5006323 -3.5006323 0.0041867754 0.19518709 0.096989465 -0.27961623 -3.5006323 0 256000 -3.5006323 -3.5006323 0.0022132136 -0.00097087769 0.00072679162 0.0068837267 -3.5006323 0 256100 -3.5006323 -3.5006323 -6.9083122e-05 -4.7582775e-05 -6.2077327e-05 -9.7589263e-05 -3.5006323 0 256200 -3.5006323 -3.5006323 -5.107477e-09 4.9478997e-08 -2.6626912e-08 -3.8174516e-08 -3.5006323 0 256204 -3.5006323 -3.5006323 1.9444744e-10 -2.4613726e-08 3.8500884e-08 -1.3303815e-08 -3.5006323 0 Loop time of 1.32946 on 1 procs for 375 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50062285443 -3.5006322949 -3.5006322949 Force two-norm initial, final = 0.00866195 8.81932e-12 Force max component initial, final = 0.0071933 2.84252e-12 Final line search alpha, max atom move = 1 2.84252e-12 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 82.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 8.37 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1223 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 256204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256204 -3.5004927 -3.5004927 10.653624 -2.5909993 2.2420287 32.309842 -3.5004927 0 256300 -3.5004938 -3.5004938 -0.07797327 -0.08455979 -0.079860656 -0.069499365 -3.5004938 0 256400 -3.5004938 -3.5004938 -0.0018186614 -0.0033897259 -0.0040645329 0.0019982746 -3.5004938 0 256500 -3.5004938 -3.5004938 1.5632476e-05 -0.00010716616 -0.00013915163 0.00029321522 -3.5004938 0 256600 -3.5004938 -3.5004938 -3.0074311e-07 -2.4956954e-07 -3.6097099e-07 -2.9168879e-07 -3.5004938 0 256604 -3.5004938 -3.5004938 6.9930788e-07 2.4140397e-07 2.5253423e-07 1.6039855e-06 -3.5004938 0 Loop time of 1.16014 on 1 procs for 400 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50049274362 -3.50049383044 -3.50049383044 Force two-norm initial, final = 0.00288785 1.22236e-10 Force max component initial, final = 0.00238546 1.18424e-10 Final line search alpha, max atom move = 1 1.18424e-10 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92031 | 0.92031 | 0.92031 | 0.0 | 79.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066942 | 0.066942 | 0.066942 | 0.0 | 5.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.07 Other | | 0.1719 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 256604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256604 -3.5006222 -3.5006222 -9.2896331 3.4767435 -1.5105478 -29.835095 -3.5006222 0 256700 -3.5006231 -3.5006231 -0.029764389 -0.081115809 0.028428671 -0.036606028 -3.5006231 0 256800 -3.5006231 -3.5006231 -0.00031446001 0.0014289423 -0.0015245837 -0.00084773869 -3.5006231 0 256810 -3.5006231 -3.5006231 0.00062300631 0.00031073593 -0.0018542182 0.0034125012 -3.5006231 0 Loop time of 0.667909 on 1 procs for 206 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5006222324 -3.50062313165 -3.50062313165 Force two-norm initial, final = 0.00264557 2.9444e-07 Force max component initial, final = 0.00220283 2.51957e-07 Final line search alpha, max atom move = 1 2.51957e-07 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5446 | 0.5446 | 0.5446 | 0.0 | 81.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036846 | 0.036846 | 0.036846 | 0.0 | 5.52 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.08586 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 256810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256810 -3.5010115 -3.5010115 -28.331321 9.7015619 -5.9260524 -88.769471 -3.5010115 0 256900 -3.5010199 -3.5010199 -0.47249165 -0.26519477 -0.57385844 -0.57842173 -3.5010199 0 257000 -3.5010199 -3.5010199 0.00067042425 0.0012933251 0.00063598802 8.1959646e-05 -3.5010199 0 257100 -3.5010199 -3.5010199 1.0246972e-07 -1.5112875e-06 3.3899616e-07 1.4797005e-06 -3.5010199 0 257165 -3.5010199 -3.5010199 1.0168093e-09 -3.1100442e-09 1.550819e-08 -9.3477179e-09 -3.5010199 0 Loop time of 1.05749 on 1 procs for 355 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5010114796 -3.50101994816 -3.50101994816 Force two-norm initial, final = 0.00793871 2.9437e-12 Force max component initial, final = 0.00655395 1.14488e-12 Final line search alpha, max atom move = 0.5 5.72439e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84982 | 0.84982 | 0.84982 | 0.0 | 80.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060197 | 0.060197 | 0.060197 | 0.0 | 5.69 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.08 Other | | 0.1464 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 257165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257165 -3.5016627 -3.5016627 -46.523852 16.829904 -9.815809 -146.58565 -3.5016627 0 257200 -3.5016859 -3.5016859 0.40138338 -2.5859484 9.8666902 -6.0765917 -3.5016859 0 257300 -3.5016863 -3.5016863 0.062962444 0.077192525 0.045737325 0.065957483 -3.5016863 0 257400 -3.5016863 -3.5016863 2.1404524e-05 1.2234659e-05 3.0023814e-05 2.1955099e-05 -3.5016863 0 257500 -3.5016863 -3.5016863 -1.744763e-08 -4.0190147e-10 -2.6593272e-08 -2.5347716e-08 -3.5016863 0 257502 -3.5016863 -3.5016863 1.1910627e-09 -2.2509075e-10 -5.8618642e-09 9.660143e-09 -3.5016863 0 Loop time of 1.32387 on 1 procs for 337 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50166271541 -3.50168629099 -3.50168629099 Force two-norm initial, final = 0.0131272 9.93183e-13 Force max component initial, final = 0.0108215 7.13147e-13 Final line search alpha, max atom move = 1 7.13147e-13 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 77.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091064 | 0.091064 | 0.091064 | 0.0 | 6.88 Output | 0.012576 | 0.012576 | 0.012576 | 0.0 | 0.95 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1935 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 257502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257502 -3.5025805 -3.5025805 -66.185089 20.375549 -14.691044 -204.23977 -3.5025805 0 257600 -3.5026267 -3.5026267 -0.24983286 0.22720627 -0.92021162 -0.056493237 -3.5026267 0 257700 -3.5026267 -3.5026267 0.011368699 -0.02047015 0.05294893 0.0016273157 -3.5026267 0 257800 -3.5026267 -3.5026267 -7.4099708e-05 0.00030806722 -0.00058441563 5.4049293e-05 -3.5026267 0 257900 -3.5026267 -3.5026267 -5.9478256e-06 4.4641459e-05 -2.4974375e-05 -3.7510561e-05 -3.5026267 0 258000 -3.5026267 -3.5026267 -4.2609617e-07 7.4525057e-07 -9.0195261e-07 -1.1215865e-06 -3.5026267 0 258100 -3.5026267 -3.5026267 -1.18501e-06 -8.6285028e-07 -1.0016409e-06 -1.6905389e-06 -3.5026267 0 258200 -3.5026267 -3.5026267 3.8911698e-08 7.2405458e-08 2.5000705e-08 1.9328932e-08 -3.5026267 0 258300 -3.5026267 -3.5026267 -1.782947e-10 -2.4503591e-10 2.9566378e-10 -5.8551197e-10 -3.5026267 0 258382 -3.5026267 -3.5026267 -1.4578942e-10 -5.6527746e-10 -4.3084575e-10 5.5875495e-10 -3.5026267 0 Loop time of 3.22007 on 1 procs for 880 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50258046561 -3.50262670796 -3.50262670796 Force two-norm initial, final = 0.018256 9.6433e-14 Force max component initial, final = 0.0150751 4.17122e-14 Final line search alpha, max atom move = 1 4.17122e-14 Iterations, force evaluations = 880 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4723 | 2.4723 | 2.4723 | 0.0 | 76.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2166 | 0.2166 | 0.2166 | 0.0 | 6.73 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.01 Modify | 0.01409 | 0.01409 | 0.01409 | 0.0 | 0.44 Other | | 0.5167 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 258382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258382 -3.5037698 -3.5037698 -82.561489 25.544846 -17.472843 -255.75647 -3.5037698 0 258400 -3.5038399 -3.5038399 -5.5305716 0.71866774 -6.9039018 -10.406481 -3.5038399 0 258500 -3.5038448 -3.5038448 -0.20938792 -0.29907027 -0.16129894 -0.16779456 -3.5038448 0 258546 -3.5038448 -3.5038448 0.017520834 0.016113652 0.021359096 0.015089754 -3.5038448 0 Loop time of 0.52433 on 1 procs for 164 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5037697529 -3.50384484794 -3.50384484794 Force two-norm initial, final = 0.0229481 2.43523e-06 Force max component initial, final = 0.018873 1.57571e-06 Final line search alpha, max atom move = 1 1.57571e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43458 | 0.43458 | 0.43458 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 4.55 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.07 Other | | 0.0654 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 258546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258546 -3.5052281 -3.5052281 -99.793463 27.53083 -21.586125 -305.3251 -3.5052281 0 258600 -3.5053367 -3.5053367 0.1114286 1.1942642 0.36564929 -1.2256277 -3.5053367 0 258700 -3.5053369 -3.5053369 -0.028208706 0.25373646 -0.3944066 0.05604402 -3.5053369 0 258800 -3.5053369 -3.5053369 -0.0064542392 -0.035365534 0.034594764 -0.018591948 -3.5053369 0 258900 -3.5053369 -3.5053369 -1.4969531e-05 0.0064409475 0.00089532698 -0.007381183 -3.5053369 0 258904 -3.5053369 -3.5053369 0.00034757711 0.00036339857 0.00033440666 0.00034492611 -3.5053369 0 Loop time of 0.963718 on 1 procs for 358 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50522806105 -3.5053369012 -3.5053369012 Force two-norm initial, final = 0.0274301 2.20111e-07 Force max component initial, final = 0.0225238 5.39243e-08 Final line search alpha, max atom move = 0.5 2.69621e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76287 | 0.76287 | 0.76287 | 0.0 | 79.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08342 | 0.08342 | 0.08342 | 0.0 | 8.66 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.07 Other | | 0.1166 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 258904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258904 -3.5069372 -3.5069372 -113.47277 30.437382 -24.216503 -346.63919 -3.5069372 0 259000 -3.5070809 -3.5070809 -0.42531528 -0.3105841 -0.67920753 -0.2861542 -3.5070809 0 259100 -3.5070809 -3.5070809 -0.0031343844 -0.0067182837 -0.0017134707 -0.00097139877 -3.5070809 0 259200 -3.5070809 -3.5070809 -0.000100882 4.4524484e-05 -0.00022695098 -0.0001202195 -3.5070809 0 259282 -3.5070809 -3.5070809 2.6723795e-07 1.068009e-06 -1.6527345e-07 -1.0102169e-07 -3.5070809 0 Loop time of 0.761954 on 1 procs for 378 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 = -3.50693723404 -3.50708091577 -3.50708091577 Force two-norm initial, final = 0.0312329 8.41505e-11 Force max component initial, final = 0.0255622 7.87198e-11 Final line search alpha, max atom move = 1 7.87198e-11 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63101 | 0.63101 | 0.63101 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041169 | 0.041169 | 0.041169 | 0.0 | 5.40 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.23 Other | | 0.08791 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 259282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259282 -3.5088545 -3.5088545 -125.10467 29.709516 -26.169071 -378.85447 -3.5088545 0 259300 -3.5090133 -3.5090133 36.103387 -29.166748 36.501264 100.97565 -3.5090133 0 259400 -3.5090287 -3.5090287 -0.024736296 0.28208727 -0.60059063 0.24429448 -3.5090287 0 259500 -3.5090287 -3.5090287 -0.00014793847 0.00036386306 -0.0018144495 0.001006771 -3.5090287 0 259600 -3.5090287 -3.5090287 -2.9180095e-06 -5.8827071e-06 -8.8744491e-06 6.0031276e-06 -3.5090287 0 259700 -3.5090287 -3.5090287 -1.7640219e-07 -7.6538202e-07 1.1445778e-06 -9.0840232e-07 -3.5090287 0 259800 -3.5090287 -3.5090287 -3.313434e-08 1.2140245e-07 -1.3583516e-07 -8.4970309e-08 -3.5090287 0 259900 -3.5090287 -3.5090287 -9.5431821e-09 -3.6982502e-08 -3.582042e-08 4.4173376e-08 -3.5090287 0 259926 -3.5090287 -3.5090287 -3.758338e-08 -3.7380476e-08 3.1177164e-08 -1.0654683e-07 -3.5090287 0 Loop time of 1.73396 on 1 procs for 644 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 = -3.50885450888 -3.50902872313 -3.50902872313 Force two-norm initial, final = 0.0341603 1.04506e-11 Force max component initial, final = 0.0279264 7.85416e-12 Final line search alpha, max atom move = 1 7.85416e-12 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 81.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091627 | 0.091627 | 0.091627 | 0.0 | 5.28 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.07 Other | | 0.2241 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 259926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259926 -3.5108917 -3.5108917 -127.8518 27.753884 -25.308636 -386.00066 -3.5108917 0 260000 -3.5110778 -3.5110778 0.47580947 2.0189325 0.1754259 -0.76692994 -3.5110778 0 260100 -3.5110778 -3.5110778 0.00033071699 0.00045382846 -0.0011358782 0.0016742007 -3.5110778 0 260138 -3.5110778 -3.5110778 1.9450104e-05 0.00019287971 -3.2112052e-05 -0.00010241735 -3.5110778 0 Loop time of 0.506939 on 1 procs for 212 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51089173619 -3.51107783159 -3.51107783159 Force two-norm initial, final = 0.0350049 2.46537e-08 Force max component initial, final = 0.0284404 1.42033e-08 Final line search alpha, max atom move = 1 1.42033e-08 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41651 | 0.41651 | 0.41651 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02459 | 0.02459 | 0.02459 | 0.0 | 4.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.06538 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 260138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260138 -3.5128812 -3.5128812 -122.57849 22.720663 -25.678576 -364.77756 -3.5128812 0 260200 -3.5130496 -3.5130496 0.7625442 1.1950353 -0.37821218 1.4708094 -3.5130496 0 260300 -3.5130498 -3.5130498 0.023041675 0.043381353 -0.027410804 0.053154476 -3.5130498 0 260339 -3.5130498 -3.5130498 -0.00034090377 -0.002017333 0.00042091565 0.00057370601 -3.5130498 0 Loop time of 0.522218 on 1 procs for 201 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51288123103 -3.5130497763 -3.5130497763 Force two-norm initial, final = 0.0332174 3.33385e-07 Force max component initial, final = 0.0268648 1.48489e-07 Final line search alpha, max atom move = 1 1.48489e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4 | 0.4 | 0.4 | 0.0 | 76.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 3.68 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.05 Other | | 0.1026 | | | 19.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 260339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260339 -3.5145628 -3.5145628 -104.36861 11.738731 -19.762881 -305.08168 -3.5145628 0 260400 -3.5146771 -3.5146771 -2.7762245 -0.55767442 -4.4361222 -3.334877 -3.5146771 0 260500 -3.5146778 -3.5146778 -1.0665132 0.35535502 -1.6992477 -1.855647 -3.5146778 0 260600 -3.5146778 -3.5146778 -0.11143646 -0.28835745 -0.092210133 0.046258221 -3.5146778 0 260700 -3.5146778 -3.5146778 -0.066816713 -0.096888205 -0.083451923 -0.02011001 -3.5146778 0 260753 -3.5146778 -3.5146778 -5.0819598e-05 -0.00029601112 8.2258774e-05 6.1293554e-05 -3.5146778 0 Loop time of 1.12393 on 1 procs for 414 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51456276235 -3.5146778242 -3.5146778242 Force two-norm initial, final = 0.0277095 1.92895e-07 Force max component initial, final = 0.0224592 5.41557e-08 Final line search alpha, max atom move = 0.5 2.70778e-08 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93558 | 0.93558 | 0.93558 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073715 | 0.073715 | 0.073715 | 0.0 | 6.56 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.1136 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 260753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260753 -3.5156107 -3.5156107 -62.790702 2.3217215 -7.9519518 -182.74188 -3.5156107 0 260800 -3.5156517 -3.5156517 -0.045281606 0.15444645 1.3558775 -1.6461688 -3.5156517 0 260900 -3.5156519 -3.5156519 -0.0038192099 0.051725729 -0.020663202 -0.042520156 -3.5156519 0 260941 -3.5156519 -3.5156519 -0.00087476663 0.0011404313 -0.0017389791 -0.002025752 -3.5156519 0 Loop time of 0.420861 on 1 procs for 188 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 = -3.51561067677 -3.51565193243 -3.51565193243 Force two-norm initial, final = 0.0167005 2.67446e-07 Force max component initial, final = 0.0134484 1.49088e-07 Final line search alpha, max atom move = 1 1.49088e-07 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33487 | 0.33487 | 0.33487 | 0.0 | 79.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 4.98 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.08 Other | | 0.06462 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 260941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260941 -3.5157472 -3.5157472 -5.9908331 -8.5236355 8.3382923 -17.787156 -3.5157472 0 261000 -3.5157476 -3.5157476 0.034836998 -0.057182019 0.09332679 0.068366221 -3.5157476 0 261100 -3.5157476 -3.5157476 -8.2226349e-05 0.00010608219 -6.6116607e-05 -0.00028664463 -3.5157476 0 261200 -3.5157476 -3.5157476 -7.0677656e-07 1.3396064e-06 -6.0924832e-08 -3.3990113e-06 -3.5157476 0 261263 -3.5157476 -3.5157476 3.3191244e-08 9.547688e-09 6.7665928e-08 2.2360115e-08 -3.5157476 0 Loop time of 1.35835 on 1 procs for 322 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51574715537 -3.51574755228 -3.51574755228 Force two-norm initial, final = 0.00186476 6.0615e-12 Force max component initial, final = 0.00130875 4.9786e-12 Final line search alpha, max atom move = 1 4.9786e-12 Iterations, force evaluations = 322 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053528 | 0.053528 | 0.053528 | 0.0 | 3.94 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.2145 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 261263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261263 -3.5149292 -3.5149292 52.809952 -23.589907 24.419016 157.60075 -3.5149292 0 261300 -3.5149574 -3.5149574 2.1371077 5.6105621 2.7520828 -1.9513218 -3.5149574 0 261400 -3.5149578 -3.5149578 -0.0078907225 -0.02310639 -0.035422726 0.034856948 -3.5149578 0 261500 -3.5149578 -3.5149578 -0.00037602185 -0.00019771762 0.00030674436 -0.0012370923 -3.5149578 0 261600 -3.5149578 -3.5149578 2.3059169e-06 2.6167617e-06 1.8744465e-06 2.4265425e-06 -3.5149578 0 261618 -3.5149578 -3.5149578 3.8692298e-09 3.9495367e-07 -4.9246348e-07 1.091175e-07 -3.5149578 0 Loop time of 0.824503 on 1 procs for 355 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51492919922 -3.51495782949 -3.51495782949 Force two-norm initial, final = 0.0146717 8.50493e-11 Force max component initial, final = 0.0115958 3.62377e-11 Final line search alpha, max atom move = 0.5 1.81189e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68183 | 0.68183 | 0.68183 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037338 | 0.037338 | 0.037338 | 0.0 | 4.53 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.08 Other | | 0.1045 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 261618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261618 -3.5134007 -3.5134007 101.69807 -35.422493 37.313482 303.20322 -3.5134007 0 261700 -3.5135006 -3.5135006 -0.32996937 -1.0953777 -0.20648383 0.31195345 -3.5135006 0 261800 -3.5135006 -3.5135006 -0.0025341211 -0.0060591655 -0.0012930096 -0.00025018809 -3.5135006 0 261900 -3.5135006 -3.5135006 -3.8578783e-05 -1.0966062e-05 -8.9971512e-05 -1.4798776e-05 -3.5135006 0 261973 -3.5135006 -3.5135006 -9.5033502e-09 1.5696266e-07 -8.0685468e-08 -1.0478724e-07 -3.5135006 0 Loop time of 0.824129 on 1 procs for 355 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51340065085 -3.51350059169 -3.51350059169 Force two-norm initial, final = 0.0280175 2.31771e-10 Force max component initial, final = 0.0223123 4.50126e-11 Final line search alpha, max atom move = 0.5 2.25063e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68904 | 0.68904 | 0.68904 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048587 | 0.048587 | 0.048587 | 0.0 | 5.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.06 Other | | 0.08584 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 261973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261973 -3.5115209 -3.5115209 134.50085 -37.405709 44.906814 396.00145 -3.5115209 0 262000 -3.5116744 -3.5116744 0.33429607 8.9069077 -0.42418383 -7.4798356 -3.5116744 0 262100 -3.5116816 -3.5116816 0.13628047 0.260181 0.39370521 -0.2450448 -3.5116816 0 262200 -3.5116816 -3.5116816 0.028469281 0.0029566983 0.11456792 -0.032116776 -3.5116816 0 262300 -3.5116816 -3.5116816 0.0020491744 -0.00055104654 -0.00056447711 0.0072630469 -3.5116816 0 262400 -3.5116816 -3.5116816 -0.00050398595 -0.0004403034 -0.0005631899 -0.00050846454 -3.5116816 0 262413 -3.5116816 -3.5116816 -3.5312136e-05 -2.8850683e-05 -4.049254e-05 -3.6593185e-05 -3.5116816 0 Loop time of 1.07205 on 1 procs for 440 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51152094339 -3.51168161665 -3.51168161665 Force two-norm initial, final = 0.0362794 1.83889e-08 Force max component initial, final = 0.0291495 4.0279e-09 Final line search alpha, max atom move = 0.5 2.01395e-09 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88888 | 0.88888 | 0.88888 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063846 | 0.063846 | 0.063846 | 0.0 | 5.96 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.08 Other | | 0.1182 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 262413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262413 -3.5095864 -3.5095864 141.4571 -44.765794 44.522122 424.61496 -3.5095864 0 262500 -3.5097673 -3.5097673 -1.0289236 2.5189872 0.50025164 -6.1060096 -3.5097673 0 262600 -3.5097674 -3.5097674 -0.30747311 0.32938422 -0.70139099 -0.55041255 -3.5097674 0 262700 -3.5097674 -3.5097674 -0.0053409636 0.010113198 -0.018501714 -0.0076343747 -3.5097674 0 262768 -3.5097674 -3.5097674 -3.1569828e-06 3.3135124e-05 -7.4220109e-05 3.1614037e-05 -3.5097674 0 Loop time of 1.44868 on 1 procs for 355 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50958639217 -3.50976743094 -3.50976743094 Force two-norm initial, final = 0.0388316 7.15308e-08 Force max component initial, final = 0.0312675 1.41316e-08 Final line search alpha, max atom move = 0.5 7.0658e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05455 | 0.05455 | 0.05455 | 0.0 | 3.77 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.04 Other | | 0.1568 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 262768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262768 -3.5077729 -3.5077729 137.75763 -42.796984 41.390939 414.67893 -3.5077729 0 262800 -3.5079359 -3.5079359 14.928652 2.2090238 -0.42812365 43.005057 -3.5079359 0 262900 -3.5079421 -3.5079421 1.4913506 4.199599 0.70483529 -0.43038246 -3.5079421 0 263000 -3.5079422 -3.5079422 0.17793032 0.1694233 0.16804759 0.19632006 -3.5079422 0 263100 -3.5079422 -3.5079422 0.050060426 -0.030063793 0.07657079 0.10367428 -3.5079422 0 263200 -3.5079422 -3.5079422 -0.00056186546 -2.6033041e-05 -0.0011129028 -0.00054666058 -3.5079422 0 263281 -3.5079422 -3.5079422 6.6296142e-07 3.2560452e-06 -1.3693633e-06 1.0220237e-07 -3.5079422 0 Loop time of 1.34794 on 1 procs for 513 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50777286966 -3.50794217631 -3.50794217631 Force two-norm initial, final = 0.0377024 3.75334e-10 Force max component initial, final = 0.0305483 2.39987e-10 Final line search alpha, max atom move = 1 2.39987e-10 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1082 | 1.1082 | 1.1082 | 0.0 | 82.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061937 | 0.061937 | 0.061937 | 0.0 | 4.59 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.08 Other | | 0.1764 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 263281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263281 -3.5061759 -3.5061759 122.82092 -40.672073 36.239423 372.89542 -3.5061759 0 263300 -3.5063032 -3.5063032 -25.768673 -16.199211 -20.725183 -40.381624 -3.5063032 0 263400 -3.5063129 -3.5063129 -0.74867587 0.53958345 -1.2531821 -1.5324289 -3.5063129 0 263500 -3.506313 -3.506313 -0.18519693 -0.31253282 0.10488507 -0.34794304 -3.506313 0 263600 -3.506313 -3.506313 -0.039256835 -0.015693481 -0.070480754 -0.031596271 -3.506313 0 263684 -3.506313 -3.506313 -0.00011441475 -2.2988332e-05 -0.0001458442 -0.00017441173 -3.506313 0 Loop time of 1.06402 on 1 procs for 403 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50617593202 -3.50631300175 -3.50631300175 Force two-norm initial, final = 0.0338558 7.24872e-08 Force max component initial, final = 0.0274815 1.28534e-08 Final line search alpha, max atom move = 0.5 6.42669e-09 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85327 | 0.85327 | 0.85327 | 0.0 | 80.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047883 | 0.047883 | 0.047883 | 0.0 | 4.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.08 Other | | 0.1619 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 263684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263684 -3.504831 -3.504831 104.58333 -35.053435 29.919344 318.88407 -3.504831 0 263700 -3.5049208 -3.5049208 29.621869 -12.738767 74.991654 26.612719 -3.5049208 0 263800 -3.5049314 -3.5049314 0.052688594 -0.013452579 -0.032993264 0.20451163 -3.5049314 0 263900 -3.5049314 -3.5049314 0.00018539728 0.00036507352 -0.00024667673 0.00043779504 -3.5049314 0 264000 -3.5049314 -3.5049314 4.7534162e-06 1.9348174e-05 3.2627547e-06 -8.3506801e-06 -3.5049314 0 264039 -3.5049314 -3.5049314 5.8022565e-09 -3.7292619e-07 2.7820867e-07 1.1212429e-07 -3.5049314 0 Loop time of 1.05933 on 1 procs for 355 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50483104159 -3.50493140477 -3.50493140477 Force two-norm initial, final = 0.0288518 1.49313e-10 Force max component initial, final = 0.0235099 2.9188e-11 Final line search alpha, max atom move = 0.5 1.4594e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86741 | 0.86741 | 0.86741 | 0.0 | 81.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040467 | 0.040467 | 0.040467 | 0.0 | 3.82 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.06 Other | | 0.1506 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 264039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264039 -3.5037552 -3.5037552 83.929816 -28.859939 23.835561 256.81382 -3.5037552 0 264100 -3.5038209 -3.5038209 -2.5058745 -3.4556393 -1.7576522 -2.3043319 -3.5038209 0 264200 -3.5038209 -3.5038209 -0.0056264828 -0.0084065698 -0.0042963934 -0.0041764852 -3.5038209 0 264300 -3.5038209 -3.5038209 -2.071651e-05 0.00025460867 -0.00016216018 -0.00015459802 -3.5038209 0 264394 -3.5038209 -3.5038209 6.7418439e-10 1.1307332e-07 -1.7898828e-08 -9.3151937e-08 -3.5038209 0 Loop time of 0.757828 on 1 procs for 355 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50375524214 -3.50382093825 -3.50382093825 Force two-norm initial, final = 0.0231901 1.0955e-10 Force max component initial, final = 0.01894 2.65372e-11 Final line search alpha, max atom move = 0.5 1.32686e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61823 | 0.61823 | 0.61823 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048547 | 0.048547 | 0.048547 | 0.0 | 6.41 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.07 Other | | 0.09031 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 264394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264394 -3.5029505 -3.5029505 63.878366 -22.550062 17.976236 196.20892 -3.5029505 0 264400 -3.5029777 -3.5029777 27.641156 17.881253 0.93251949 64.109694 -3.5029777 0 264500 -3.5029882 -3.5029882 -0.66691773 -0.29718763 -0.42917337 -1.2743922 -3.5029882 0 264600 -3.5029882 -3.5029882 -0.0085343154 0.012691761 0.033772134 -0.072066842 -3.5029882 0 264700 -3.5029882 -3.5029882 0.00057841632 0.0016542823 0.00088318129 -0.00080221466 -3.5029882 0 264750 -3.5029882 -3.5029882 1.9769474e-08 -2.5100347e-06 1.8707309e-06 6.9861226e-07 -3.5029882 0 Loop time of 0.925429 on 1 procs for 356 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50295053198 -3.50298821631 -3.50298821631 Force two-norm initial, final = 0.0175824 1.34996e-08 Force max component initial, final = 0.0144743 2.89615e-09 Final line search alpha, max atom move = 0.5 1.44807e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77033 | 0.77033 | 0.77033 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040998 | 0.040998 | 0.040998 | 0.0 | 4.43 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.1133 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 264750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264750 -3.5024178 -3.5024178 41.181293 -16.905073 11.937036 128.51192 -3.5024178 0 264800 -3.5024344 -3.5024344 0.39790116 -2.5670915 3.0689315 0.69186348 -3.5024344 0 264900 -3.5024344 -3.5024344 0.0036538381 0.032444117 -0.012013433 -0.0094691691 -3.5024344 0 265000 -3.5024344 -3.5024344 0.0022736795 0.0024639033 -0.0037772801 0.0081344152 -3.5024344 0 265100 -3.5024344 -3.5024344 -0.0013851084 -0.0029684917 -0.0023878069 0.0012009732 -3.5024344 0 265200 -3.5024344 -3.5024344 -2.4979807e-05 -9.2345495e-06 -4.8016506e-05 -1.7688365e-05 -3.5024344 0 265300 -3.5024344 -3.5024344 -3.6957751e-07 -1.2162566e-06 2.590762e-07 -1.5155218e-07 -3.5024344 0 265321 -3.5024344 -3.5024344 5.3578932e-08 -2.3927885e-08 1.8041885e-07 4.2458251e-09 -3.5024344 0 Loop time of 1.26848 on 1 procs for 571 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 = -3.50241777779 -3.50243444911 -3.50243444911 Force two-norm initial, final = 0.0115541 1.36269e-11 Force max component initial, final = 0.00948234 1.3314e-11 Final line search alpha, max atom move = 1 1.3314e-11 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068987 | 0.068987 | 0.068987 | 0.0 | 5.44 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.04 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.09 Other | | 0.1595 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 265321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265321 -3.5021525 -3.5021525 21.270134 -5.990236 5.7607635 64.039875 -3.5021525 0 265400 -3.5021567 -3.5021567 -0.16038497 -0.091276566 0.064724305 -0.45460265 -3.5021567 0 265500 -3.5021567 -3.5021567 0.0059963412 0.076232418 -0.0026122962 -0.055631098 -3.5021567 0 265567 -3.5021567 -3.5021567 -0.0019452061 -0.0012335477 -4.3026748e-05 -0.0045590439 -3.5021567 0 Loop time of 0.507336 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 = -3.50215247828 -3.50215670937 -3.50215670937 Force two-norm initial, final = 0.00574079 4.31094e-07 Force max component initial, final = 0.00472589 3.3644e-07 Final line search alpha, max atom move = 1 3.3644e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41827 | 0.41827 | 0.41827 | 0.0 | 82.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027412 | 0.027412 | 0.027412 | 0.0 | 5.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.06104 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 265567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265567 -3.5021535 -3.5021535 -0.057680239 -0.61936118 0.57888157 -0.13256111 -3.5021535 0 265600 -3.5021535 -3.5021535 0.0026836512 0.013254482 -0.011714762 0.0065112334 -3.5021535 0 265700 -3.5021535 -3.5021535 0.00013783793 6.1072825e-05 0.0002077115 0.00014472947 -3.5021535 0 265800 -3.5021535 -3.5021535 6.6051671e-08 1.2016487e-08 1.4899779e-07 3.7140738e-08 -3.5021535 0 265808 -3.5021535 -3.5021535 -1.0234426e-07 -1.4674636e-07 -1.6614414e-07 5.8577163e-09 -3.5021535 0 Loop time of 0.741334 on 1 procs for 241 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50215352419 -3.50215352514 -3.50215352514 Force two-norm initial, final = 8.42118e-05 1.82753e-11 Force max component initial, final = 4.57098e-05 1.22617e-11 Final line search alpha, max atom move = 1 1.22617e-11 Iterations, force evaluations = 241 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6408 | 0.6408 | 0.6408 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 5.27 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.06 Other | | 0.06088 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 265808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265808 -3.5024213 -3.5024213 -18.554795 8.8870296 -5.2447491 -59.306664 -3.5024213 0 265900 -3.5024251 -3.5024251 0.20239834 -0.092568027 0.33582027 0.36394277 -3.5024251 0 266000 -3.5024251 -3.5024251 -0.0034200053 -0.0027734505 -0.0036072402 -0.0038793251 -3.5024251 0 266100 -3.5024251 -3.5024251 2.2148255e-05 1.5946833e-05 3.7485946e-05 1.3011987e-05 -3.5024251 0 266164 -3.5024251 -3.5024251 3.2495281e-09 7.866271e-09 3.5698201e-09 -1.6875067e-09 -3.5024251 0 Loop time of 1.03605 on 1 procs for 356 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50242134488 -3.50242514439 -3.50242514439 Force two-norm initial, final = 0.00535209 1.65406e-11 Force max component initial, final = 0.00437692 4.44926e-12 Final line search alpha, max atom move = 0.5 2.22463e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82942 | 0.82942 | 0.82942 | 0.0 | 80.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061193 | 0.061193 | 0.061193 | 0.0 | 5.91 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.08 Other | | 0.1444 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 266164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266164 -3.5029569 -3.5029569 -39.216781 14.582878 -11.786892 -120.44633 -3.5029569 0 266200 -3.5029723 -3.5029723 0.7091187 3.1508277 5.9623886 -6.9858602 -3.5029723 0 266300 -3.5029725 -3.5029725 -0.060342817 -0.13426915 -0.026086215 -0.020673085 -3.5029725 0 266400 -3.5029725 -3.5029725 0.00023089244 8.2470893e-05 0.00032690401 0.00028330243 -3.5029725 0 266490 -3.5029725 -3.5029725 1.9555626e-06 3.8271072e-06 4.3366052e-06 -2.2970246e-06 -3.5029725 0 Loop time of 0.71589 on 1 procs for 326 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 = -3.50295694314 -3.50297253047 -3.50297253047 Force two-norm initial, final = 0.0107933 4.69617e-10 Force max component initial, final = 0.00888853 3.19986e-10 Final line search alpha, max atom move = 1 3.19986e-10 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58545 | 0.58545 | 0.58545 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036982 | 0.036982 | 0.036982 | 0.0 | 5.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.09269 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 266490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266490 -3.5037625 -3.5037625 -56.988668 20.366678 -15.677705 -175.65498 -3.5037625 0 266500 -3.5037922 -3.5037922 -3.5120579 37.979981 -55.238395 6.7222407 -3.5037922 0 266600 -3.5037971 -3.5037971 0.25631602 0.26133737 0.022101816 0.48550887 -3.5037971 0 266700 -3.5037971 -3.5037971 8.4894673e-05 -2.0811878e-05 0.00043146559 -0.00015596969 -3.5037971 0 266800 -3.5037971 -3.5037971 5.8717538e-07 8.8872756e-07 1.0761669e-06 -2.0336832e-07 -3.5037971 0 266821 -3.5037971 -3.5037971 -3.5665314e-07 1.6227158e-07 6.3090187e-07 -1.8631329e-06 -3.5037971 0 Loop time of 0.719058 on 1 procs for 331 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 = -3.50376247574 -3.50379714492 -3.50379714492 Force two-norm initial, final = 0.0158038 1.47606e-10 Force max component initial, final = 0.0129609 1.37474e-10 Final line search alpha, max atom move = 1 1.37474e-10 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58721 | 0.58721 | 0.58721 | 0.0 | 81.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040463 | 0.040463 | 0.040463 | 0.0 | 5.63 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.09049 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 266821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266821 -3.5048394 -3.5048394 -75.181907 25.090124 -20.928414 -229.70743 -3.5048394 0 266900 -3.5048995 -3.5048995 1.5260945 -0.50996622 2.5710616 2.517188 -3.5048995 0 267000 -3.5048995 -3.5048995 0.19362194 0.1714291 0.00075536404 0.40868136 -3.5048995 0 267060 -3.5048995 -3.5048995 0.0024301827 0.0030456363 -1.855651e-05 0.0042634685 -3.5048995 0 Loop time of 0.511982 on 1 procs for 239 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 = -3.50483936354 -3.50489953955 -3.50489953955 Force two-norm initial, final = 0.0206896 4.64696e-07 Force max component initial, final = 0.0169457 3.14521e-07 Final line search alpha, max atom move = 1 3.14521e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42884 | 0.42884 | 0.42884 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022933 | 0.022933 | 0.022933 | 0.0 | 4.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.07 Other | | 0.05973 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 267060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267060 -3.5061837 -3.5061837 -91.013464 31.310977 -25.383549 -278.96782 -3.5061837 0 267100 -3.5062727 -3.5062727 -0.90736669 11.020026 9.1192062 -22.861332 -3.5062727 0 267200 -3.5062744 -3.5062744 -0.79543769 -0.78894234 -0.78047068 -0.81690004 -3.5062744 0 267300 -3.5062744 -3.5062744 -0.0092795637 -0.022927244 -0.020947571 0.016036125 -3.5062744 0 267400 -3.5062744 -3.5062744 0.00019356728 9.6839423e-05 0.00011432397 0.00036953845 -3.5062744 0 267416 -3.5062744 -3.5062744 2.1049266e-07 -5.9477545e-06 6.4777843e-06 1.0144822e-07 -3.5062744 0 Loop time of 0.935884 on 1 procs for 356 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50618368772 -3.50627442731 -3.50627442731 Force two-norm initial, final = 0.0251827 7.64467e-09 Force max component initial, final = 0.020574 1.95196e-09 Final line search alpha, max atom move = 0.5 9.75978e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76334 | 0.76334 | 0.76334 | 0.0 | 81.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 4.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.1277 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 267416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267416 -3.5077749 -3.5077749 -104.66277 34.610261 -29.153708 -319.44486 -3.5077749 0 267500 -3.5078973 -3.5078973 0.066422733 0.11010111 0.61853665 -0.52936955 -3.5078973 0 267600 -3.5078973 -3.5078973 0.0018199997 0.0019956156 -0.0020973906 0.005561774 -3.5078973 0 267700 -3.5078973 -3.5078973 -8.2064228e-06 -1.1634336e-05 -1.8621354e-05 5.6364214e-06 -3.5078973 0 267800 -3.5078973 -3.5078973 1.7486197e-07 -7.2190658e-08 3.8686736e-07 2.099092e-07 -3.5078973 0 267856 -3.5078973 -3.5078973 3.6748572e-08 6.3617641e-08 3.1887259e-08 1.4740816e-08 -3.5078973 0 Loop time of 1.04267 on 1 procs for 440 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50777489682 -3.50789731793 -3.50789731793 Force two-norm initial, final = 0.0289438 5.40339e-12 Force max component initial, final = 0.0235515 4.68818e-12 Final line search alpha, max atom move = 1 4.68818e-12 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82813 | 0.82813 | 0.82813 | 0.0 | 79.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047166 | 0.047166 | 0.047166 | 0.0 | 4.52 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.08 Other | | 0.1663 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 267856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267856 -3.509567 -3.509567 -116.09367 36.278632 -31.82499 -352.73465 -3.509567 0 267900 -3.509716 -3.509716 -17.497747 -33.511361 -13.909111 -5.0727695 -3.509716 0 268000 -3.5097171 -3.5097171 0.027828445 0.054659642 -0.0078070869 0.03663278 -3.5097171 0 268100 -3.5097171 -3.5097171 2.65301e-05 -0.00020718571 0.00032420228 -3.7426275e-05 -3.5097171 0 268200 -3.5097171 -3.5097171 5.5441293e-07 1.4182808e-06 4.7829834e-06 -4.5380255e-06 -3.5097171 0 268211 -3.5097171 -3.5097171 1.7880923e-08 -1.1186493e-07 -3.4598705e-07 5.1149475e-07 -3.5097171 0 Loop time of 0.925974 on 1 procs for 355 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5095670334 -3.50971713887 -3.50971713887 Force two-norm initial, final = 0.0319398 2.29212e-10 Force max component initial, final = 0.0259961 6.47797e-11 Final line search alpha, max atom move = 0.5 3.23899e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74974 | 0.74974 | 0.74974 | 0.0 | 80.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045856 | 0.045856 | 0.045856 | 0.0 | 4.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.1294 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 268211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268211 -3.5114683 -3.5114683 -121.86052 34.944408 -37.770435 -362.75555 -3.5114683 0 268300 -3.5116304 -3.5116304 -2.2030051 -3.3925738 -0.0352773 -3.1811644 -3.5116304 0 268400 -3.5116304 -3.5116304 -0.0066971601 -0.00023996042 -0.024154645 0.0043031254 -3.5116304 0 268500 -3.5116304 -3.5116304 -3.3576944e-05 -2.4148106e-05 -4.1838452e-05 -3.4744275e-05 -3.5116304 0 268566 -3.5116304 -3.5116304 2.577387e-08 -4.6786243e-07 1.883858e-06 -1.3386739e-06 -3.5116304 0 Loop time of 1.22796 on 1 procs for 355 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51146829126 -3.51163042656 -3.51163042656 Force two-norm initial, final = 0.0329814 3.59019e-10 Force max component initial, final = 0.0267238 1.38734e-10 Final line search alpha, max atom move = 0.5 6.93669e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 81.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062641 | 0.062641 | 0.062641 | 0.0 | 5.10 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.07 Other | | 0.1604 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 268566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268566 -3.513311 -3.513311 -115.60849 32.937501 -39.228507 -340.53446 -3.513311 0 268600 -3.5134527 -3.5134527 8.335757 12.933328 5.5559137 6.518029 -3.5134527 0 268700 -3.5134562 -3.5134562 0.30250861 0.4389373 0.24127195 0.22731658 -3.5134562 0 268800 -3.5134562 -3.5134562 0.016181428 0.0027412813 0.020347483 0.025455521 -3.5134562 0 268900 -3.5134562 -3.5134562 0.00093952657 0.0019636235 0.0019698139 -0.0011148577 -3.5134562 0 269000 -3.5134562 -3.5134562 -2.7729e-08 -7.0733818e-06 7.9336339e-06 -9.4343905e-07 -3.5134562 0 269100 -3.5134562 -3.5134562 -5.5526827e-07 -3.8510751e-07 -7.1368634e-07 -5.6701096e-07 -3.5134562 0 269200 -3.5134562 -3.5134562 1.5369431e-08 2.3052657e-08 3.3090254e-08 -1.0034619e-08 -3.5134562 0 269300 -3.5134562 -3.5134562 1.7702559e-09 -6.9201986e-10 1.53915e-09 4.4636376e-09 -3.5134562 0 269354 -3.5134562 -3.5134562 -7.4852373e-10 -9.9277152e-10 -5.9366769e-10 -6.5913197e-10 -3.5134562 0 Loop time of 1.73232 on 1 procs for 788 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 = -3.51331096313 -3.51345623959 -3.51345623959 Force two-norm initial, final = 0.0311281 1.38725e-13 Force max component initial, final = 0.0250764 7.30676e-14 Final line search alpha, max atom move = 1 7.30676e-14 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4133 | 1.4133 | 1.4133 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093195 | 0.093195 | 0.093195 | 0.0 | 5.38 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.03 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.09 Other | | 0.2238 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 269354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269354 -3.5148347 -3.5148347 -93.96657 28.095851 -33.543872 -276.45169 -3.5148347 0 269400 -3.514928 -3.514928 -2.0486878 -10.327866 1.2690723 2.9127306 -3.514928 0 269500 -3.5149294 -3.5149294 -1.0586867 -1.6756866 -2.2801324 0.77975878 -3.5149294 0 269600 -3.5149294 -3.5149294 -0.029831522 0.0522666 0.12351889 -0.26528006 -3.5149294 0 269700 -3.5149294 -3.5149294 -0.0021114584 0.00047999008 0.0006649621 -0.0074793274 -3.5149294 0 269800 -3.5149294 -3.5149294 0.00025109839 -0.0001214074 0.00031441537 0.0005602872 -3.5149294 0 269894 -3.5149294 -3.5149294 1.990143e-07 4.5328294e-07 -4.0448976e-07 5.4824971e-07 -3.5149294 0 Loop time of 1.24799 on 1 procs for 540 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 = -3.51483470128 -3.51492939867 -3.51492939867 Force two-norm initial, final = 0.0253214 6.15683e-11 Force max component initial, final = 0.0203497 4.03596e-11 Final line search alpha, max atom move = 1 4.03596e-11 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 81.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068244 | 0.068244 | 0.068244 | 0.0 | 5.47 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.09 Other | | 0.1561 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 269894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269894 -3.5157144 -3.5157144 -51.515874 21.723789 -22.98661 -153.2848 -3.5157144 0 269900 -3.5157357 -3.5157357 7.9419377 70.782778 -59.60049 12.643525 -3.5157357 0 270000 -3.5157436 -3.5157436 0.1198429 -0.31691679 1.0239494 -0.34750392 -3.5157436 0 270100 -3.5157437 -3.5157437 0.0031386127 0.013691073 0.0060467102 -0.010321945 -3.5157437 0 270200 -3.5157437 -3.5157437 0.00018406252 0.00043765688 0.00020607615 -9.1545469e-05 -3.5157437 0 270250 -3.5157437 -3.5157437 1.6191369e-07 1.3739111e-07 2.0474449e-07 1.4360546e-07 -3.5157437 0 Loop time of 0.849106 on 1 procs for 356 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51571440521 -3.51574365321 -3.51574365321 Force two-norm initial, final = 0.0142254 1.08328e-09 Force max component initial, final = 0.01128 2.6647e-10 Final line search alpha, max atom move = 0.5 1.33235e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70647 | 0.70647 | 0.70647 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036194 | 0.036194 | 0.036194 | 0.0 | 4.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.1057 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 270250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270250 -3.515676 -3.515676 4.650289 10.387826 -8.5379692 12.10101 -3.515676 0 270300 -3.5156762 -3.5156762 0.0041009391 -0.01456787 0.036845509 -0.0099748211 -3.5156762 0 270400 -3.5156762 -3.5156762 0.0036889761 0.0050163782 0.004900817 0.001149733 -3.5156762 0 270500 -3.5156762 -3.5156762 0.00032691598 0.00023670015 0.00025700223 0.00048704555 -3.5156762 0 270600 -3.5156762 -3.5156762 1.9504418e-06 -1.2410722e-05 3.7703406e-06 1.4491707e-05 -3.5156762 0 270700 -3.5156762 -3.5156762 -4.0117621e-07 -5.8892481e-07 1.3444838e-07 -7.490522e-07 -3.5156762 0 270799 -3.5156762 -3.5156762 8.9277159e-10 1.8358592e-09 -2.1077229e-10 1.0532279e-09 -3.5156762 0 Loop time of 1.30834 on 1 procs for 549 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 = -3.51567597644 -3.51567615497 -3.51567615497 Force two-norm initial, final = 0.00148031 1.96237e-13 Force max component initial, final = 0.000890358 1.35077e-13 Final line search alpha, max atom move = 1 1.35077e-13 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 79.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064506 | 0.064506 | 0.064506 | 0.0 | 4.93 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.03 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.08 Other | | 0.2058 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 270799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270799 -3.5146843 -3.5146843 66.839821 -0.51897822 8.5992191 192.43922 -3.5146843 0 270800 -3.5146881 -3.5146881 -85.524026 -72.612808 -68.787422 -115.17185 -3.5146881 0 270900 -3.5147255 -3.5147255 0.30680004 0.39521736 0.22638458 0.29879819 -3.5147255 0 271000 -3.5147255 -3.5147255 0.00026950964 0.00037446208 -0.00067472497 0.0011087918 -3.5147255 0 271100 -3.5147255 -3.5147255 8.2952407e-05 0.00014152603 -9.9216684e-06 0.00011725286 -3.5147255 0 271130 -3.5147255 -3.5147255 2.9909731e-06 1.457229e-05 -1.1270983e-06 -4.472272e-06 -3.5147255 0 Loop time of 0.994475 on 1 procs for 331 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51468430406 -3.51472549156 -3.51472549156 Force two-norm initial, final = 0.0175971 1.24441e-09 Force max component initial, final = 0.0141593 1.07248e-09 Final line search alpha, max atom move = 1 1.07248e-09 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77958 | 0.77958 | 0.77958 | 0.0 | 78.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089361 | 0.089361 | 0.089361 | 0.0 | 8.99 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.1244 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 271130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271130 -3.5129887 -3.5129887 114.51691 -17.354666 22.285387 338.62 -3.5129887 0 271200 -3.5131115 -3.5131115 0.56823538 0.46205578 0.38936023 0.85329013 -3.5131115 0 271300 -3.5131115 -3.5131115 0.019855394 0.022238978 0.022686633 0.01464057 -3.5131115 0 271400 -3.5131115 -3.5131115 1.4589896e-05 1.2799645e-05 1.7943923e-05 1.3026119e-05 -3.5131115 0 271485 -3.5131115 -3.5131115 -3.6162305e-10 -1.5400733e-08 2.4953942e-08 -1.0638079e-08 -3.5131115 0 Loop time of 0.882044 on 1 procs for 355 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51298870594 -3.51311153047 -3.51311153047 Force two-norm initial, final = 0.0310388 1.99688e-11 Force max component initial, final = 0.0249197 5.73821e-12 Final line search alpha, max atom move = 0.5 2.86911e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72257 | 0.72257 | 0.72257 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037587 | 0.037587 | 0.037587 | 0.0 | 4.26 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.07 Other | | 0.1211 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 271485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271485 -3.5109556 -3.5109556 144.45086 -26.376328 29.605629 430.12329 -3.5109556 0 271500 -3.5111237 -3.5111237 18.286641 9.5594651 11.526914 33.773545 -3.5111237 0 271600 -3.5111444 -3.5111444 -0.43583304 -1.3508728 -1.2359755 1.2793492 -3.5111444 0 271700 -3.5111444 -3.5111444 0.043366684 -0.13642078 0.12045736 0.14606348 -3.5111444 0 271800 -3.5111444 -3.5111444 -0.0037273095 -0.0067577396 0.0099464639 -0.014370653 -3.5111444 0 271840 -3.5111444 -3.5111444 -5.205126e-05 -0.0015198973 0.00048089984 0.00088284368 -3.5111444 0 Loop time of 0.735877 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51095559328 -3.51114442885 -3.51114442885 Force two-norm initial, final = 0.0392674 3.88333e-07 Force max component initial, final = 0.0316638 1.11949e-07 Final line search alpha, max atom move = 0.5 5.59746e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60549 | 0.60549 | 0.60549 | 0.0 | 82.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037255 | 0.037255 | 0.037255 | 0.0 | 5.06 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.04 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.08 Other | | 0.09224 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 271840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271840 -3.5088813 -3.5088813 153.65483 -33.473496 33.158982 461.279 -3.5088813 0 271900 -3.5090918 -3.5090918 11.428376 12.157954 5.2678558 16.859318 -3.5090918 0 272000 -3.5090921 -3.5090921 0.00068298683 0.15523722 -0.20363679 0.05044853 -3.5090921 0 272100 -3.5090921 -3.5090921 0.0024579778 0.012334567 0.00073050453 -0.0056911379 -3.5090921 0 272195 -3.5090921 -3.5090921 3.34574e-07 2.0639205e-05 -3.5104997e-06 -1.6124983e-05 -3.5090921 0 Loop time of 0.729132 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50888131064 -3.50909209459 -3.50909209459 Force two-norm initial, final = 0.0419817 8.06529e-09 Force max component initial, final = 0.0339713 1.76505e-09 Final line search alpha, max atom move = 0.5 8.82524e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59879 | 0.59879 | 0.59879 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039103 | 0.039103 | 0.039103 | 0.0 | 5.36 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.09039 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 272195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272195 -3.5080677 -3.5080677 70.41484 16.255084 -17.421972 212.41141 -3.5080677 0 272200 -3.5081013 -3.5081013 -7.6824535 12.728596 -1.5510627 -34.224894 -3.5081013 0 272300 -3.5081147 -3.5081147 0.29378709 -0.49681358 0.7881305 0.59004434 -3.5081147 0 272400 -3.5081147 -3.5081147 0.030101913 0.015414436 0.046677353 0.028213952 -3.5081147 0 272500 -3.5081147 -3.5081147 0.0013439858 -1.4876895e-05 0.0048520004 -0.00080516619 -3.5081147 0 272551 -3.5081147 -3.5081147 1.5248729e-06 2.3648881e-05 -6.825788e-06 -1.2248475e-05 -3.5081147 0 Loop time of 0.732062 on 1 procs for 356 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50806772366 -3.50811474801 -3.50811474801 Force two-norm initial, final = 0.0192835 2.15255e-08 Force max component initial, final = 0.0156502 4.43078e-09 Final line search alpha, max atom move = 0.5 2.21539e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60638 | 0.60638 | 0.60638 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 5.20 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.08674 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 272551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272551 -3.5059211 -3.5059211 150.28077 -35.556738 25.174192 461.22486 -3.5059211 0 272600 -3.5061235 -3.5061235 15.083025 7.5009104 32.896226 4.8519396 -3.5061235 0 272700 -3.5061275 -3.5061275 -3.3591991 -2.0146007 -3.2559768 -4.8070197 -3.5061275 0 272800 -3.5061276 -3.5061276 -0.0069647918 0.30412892 0.27827782 -0.60330112 -3.5061276 0 272900 -3.5061276 -3.5061276 0.086258528 0.080985975 0.1191194 0.058670211 -3.5061276 0 272951 -3.5061276 -3.5061276 0.0015092359 1.4789263e-05 0.0034218616 0.0010910568 -3.5061276 0 Loop time of 1.58826 on 1 procs for 400 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 = -3.50592113826 -3.50612757365 -3.50612757365 Force two-norm initial, final = 0.0417311 4.45512e-07 Force max component initial, final = 0.0339899 2.52276e-07 Final line search alpha, max atom move = 1 2.52276e-07 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3554 | 1.3554 | 1.3554 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068171 | 0.068171 | 0.068171 | 0.0 | 4.29 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.04 Other | | 0.164 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 272951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272951 -3.5042051 -3.5042051 134.02632 -35.385287 24.446799 413.01744 -3.5042051 0 273000 -3.5043691 -3.5043691 -5.1145646 -4.0567719 4.5769526 -15.863875 -3.5043691 0 273100 -3.5043707 -3.5043707 -0.63456213 0.82342635 -1.5114732 -1.2156396 -3.5043707 0 273200 -3.5043707 -3.5043707 -0.067334191 0.051112275 -0.15983362 -0.093281231 -3.5043707 0 273300 -3.5043707 -3.5043707 -0.0027443945 -0.0027036532 -0.0057411511 0.00021162078 -3.5043707 0 273400 -3.5043707 -3.5043707 0.00084733647 0.00025365577 0.00070318151 0.0015851721 -3.5043707 0 273500 -3.5043707 -3.5043707 1.1038116e-06 4.3237079e-07 4.4177745e-07 2.4372865e-06 -3.5043707 0 273600 -3.5043707 -3.5043707 2.4605708e-08 3.1442414e-08 -9.5336807e-09 5.1908391e-08 -3.5043707 0 273700 -3.5043707 -3.5043707 -5.5308416e-10 -2.694256e-09 3.408977e-09 -2.3739734e-09 -3.5043707 0 273701 -3.5043707 -3.5043707 9.0288087e-10 3.1287786e-09 5.1683099e-10 -9.3696701e-10 -3.5043707 0 Loop time of 2.53107 on 1 procs for 750 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50420514512 -3.50437068547 -3.50437068547 Force two-norm initial, final = 0.0372865 3.38363e-13 Force max component initial, final = 0.0304513 2.30796e-13 Final line search alpha, max atom move = 1 2.30796e-13 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0706 | 2.0706 | 2.0706 | 0.0 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 4.74 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.05 Other | | 0.3389 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 273701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273701 -3.5027584 -3.5027584 115.61252 -32.009738 20.941918 357.90537 -3.5027584 0 273800 -3.5028809 -3.5028809 -0.18457052 0.20492106 -0.41530122 -0.3433314 -3.5028809 0 273900 -3.5028809 -3.5028809 -0.003895351 -0.022843707 -0.0096124526 0.020770107 -3.5028809 0 274000 -3.5028809 -3.5028809 -0.0041161458 -0.0026084469 -0.0090544284 -0.00068556192 -3.5028809 0 274055 -3.5028809 -3.5028809 1.2103921e-05 5.0773996e-05 1.1825294e-05 -2.6287528e-05 -3.5028809 0 Loop time of 0.77749 on 1 procs for 354 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50275837543 -3.50288093954 -3.50288093954 Force two-norm initial, final = 0.0321075 7.68243e-08 Force max component initial, final = 0.0263992 1.66965e-08 Final line search alpha, max atom move = 0.5 8.34825e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63105 | 0.63105 | 0.63105 | 0.0 | 81.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049348 | 0.049348 | 0.049348 | 0.0 | 6.35 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.07 Other | | 0.09635 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 274055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274055 -3.5015855 -3.5015855 92.942885 -28.036839 16.466458 290.39904 -3.5015855 0 274100 -3.5016671 -3.5016671 -0.83135915 -3.0934732 -2.3742599 2.9736557 -3.5016671 0 274200 -3.5016678 -3.5016678 -0.16603828 0.24982418 0.80362104 -1.55156 -3.5016678 0 274300 -3.5016678 -3.5016678 0.023751831 -0.0044115051 0.02063459 0.055032409 -3.5016678 0 274341 -3.5016678 -3.5016678 -0.0068500879 -0.0041854524 -0.0049659955 -0.011398816 -3.5016678 0 Loop time of 0.853857 on 1 procs for 286 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50158552023 -3.5016678418 -3.5016678418 Force two-norm initial, final = 0.0260523 1.03651e-06 Force max component initial, final = 0.0214279 8.41088e-07 Final line search alpha, max atom move = 1 8.41088e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70614 | 0.70614 | 0.70614 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034669 | 0.034669 | 0.034669 | 0.0 | 4.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Other | | 0.1125 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 274341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274341 -3.5006816 -3.5006816 71.394777 -22.395766 12.307137 224.27296 -3.5006816 0 274400 -3.5007312 -3.5007312 2.8170237 2.0041407 3.7728272 2.6741034 -3.5007312 0 274500 -3.5007313 -3.5007313 -0.0079643427 0.091981116 -0.12968792 0.013813773 -3.5007313 0 274600 -3.5007313 -3.5007313 0.0032119848 0.013550597 -0.0050229926 0.0011083496 -3.5007313 0 274700 -3.5007313 -3.5007313 -5.0514584e-05 -7.4519185e-05 -0.00014950877 7.2484198e-05 -3.5007313 0 274800 -3.5007313 -3.5007313 -1.3842674e-05 -6.2380952e-06 -1.200729e-05 -2.3282636e-05 -3.5007313 0 274900 -3.5007313 -3.5007313 4.6200648e-07 5.1284433e-07 4.2162499e-07 4.5155014e-07 -3.5007313 0 275000 -3.5007313 -3.5007313 -6.4755361e-08 -6.9938701e-08 -9.5830387e-08 -2.8496995e-08 -3.5007313 0 275091 -3.5007313 -3.5007313 -3.9707487e-09 -4.5187133e-09 -2.3615124e-09 -5.0320203e-09 -3.5007313 0 Loop time of 1.97704 on 1 procs for 750 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50068158581 -3.50073125672 -3.50073125672 Force two-norm initial, final = 0.0200801 5.42771e-13 Force max component initial, final = 0.0165537 3.71416e-13 Final line search alpha, max atom move = 1 3.71416e-13 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6534 | 1.6534 | 1.6534 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094586 | 0.094586 | 0.094586 | 0.0 | 4.78 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.06 Other | | 0.2275 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 275091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275091 -3.5000421 -3.5000421 49.129261 -19.212308 8.6093374 157.99075 -3.5000421 0 275100 -3.5000631 -3.5000631 10.913508 4.2774672 9.7193305 18.743727 -3.5000631 0 275200 -3.5000672 -3.5000672 0.027549295 -0.81659938 0.65755975 0.24168751 -3.5000672 0 275300 -3.5000672 -3.5000672 -0.00041147946 -0.011204592 0.0026026907 0.0073674632 -3.5000672 0 275309 -3.5000672 -3.5000672 -0.00030615553 -0.00041889728 7.7364425e-06 -0.00050730574 -3.5000672 0 Loop time of 0.5042 on 1 procs for 218 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5000421479 -3.50006721729 -3.50006721729 Force two-norm initial, final = 0.0141559 1.40318e-07 Force max component initial, final = 0.0116642 3.74536e-08 Final line search alpha, max atom move = 0.5 1.87268e-08 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.423 | 0.423 | 0.423 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 4.34 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.07 Other | | 0.05883 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 275309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275309 -3.4996613 -3.4996613 31.738458 -7.3675698 6.0974218 96.485523 -3.4996613 0 275400 -3.4996705 -3.4996705 0.13777461 -0.31265276 -0.056834253 0.78281083 -3.4996705 0 275500 -3.4996705 -3.4996705 0.00033920734 0.00046582038 0.0005488592 2.9424321e-06 -3.4996705 0 275600 -3.4996705 -3.4996705 -1.7901651e-06 -1.3680708e-06 -1.6904342e-06 -2.3119902e-06 -3.4996705 0 275690 -3.4996705 -3.4996705 -1.2205799e-08 -1.0167201e-08 -4.5866245e-09 -2.186357e-08 -3.4996705 0 Loop time of 0.757822 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49966130524 -3.49967051642 -3.49967051642 Force two-norm initial, final = 0.00855423 2.65886e-12 Force max component initial, final = 0.00712463 1.61444e-12 Final line search alpha, max atom move = 1 1.61444e-12 Iterations, force evaluations = 381 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62882 | 0.62882 | 0.62882 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03433 | 0.03433 | 0.03433 | 0.0 | 4.53 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.09405 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 275690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275690 -3.4995361 -3.4995361 10.337307 -2.3774823 1.8184138 31.570989 -3.4995361 0 275700 -3.499537 -3.499537 0.30532659 0.99560004 2.4013139 -2.4809342 -3.499537 0 275800 -3.4995372 -3.4995372 0.0509181 -0.050235782 0.0086115625 0.19437852 -3.4995372 0 275900 -3.4995372 -3.4995372 -0.00038244174 -0.0015649013 -0.00073800233 0.0011555784 -3.4995372 0 276000 -3.4995372 -3.4995372 -7.8382263e-05 -9.7533247e-05 -9.1563029e-05 -4.6050514e-05 -3.4995372 0 276046 -3.4995372 -3.4995372 3.4347874e-09 -1.073106e-07 1.0973463e-07 7.8803239e-09 -3.4995372 0 Loop time of 1.04216 on 1 procs for 356 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49953611769 -3.49953715087 -3.49953715087 Force two-norm initial, final = 0.00281462 3.5539e-10 Force max component initial, final = 0.00233151 6.78628e-11 Final line search alpha, max atom move = 0.5 3.39314e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84924 | 0.84924 | 0.84924 | 0.0 | 81.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045898 | 0.045898 | 0.045898 | 0.0 | 4.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.1463 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 276046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276046 -3.4996656 -3.4996656 -9.3605831 3.3934479 -1.1901827 -30.285015 -3.4996656 0 276100 -3.4996665 -3.4996665 0.063103744 -0.096986398 0.051557679 0.23473995 -3.4996665 0 276200 -3.4996665 -3.4996665 8.1356584e-05 1.588735e-05 0.00010113014 0.00012705226 -3.4996665 0 276276 -3.4996665 -3.4996665 -1.5980299e-06 -3.4862452e-06 1.2673274e-06 -2.5751718e-06 -3.4996665 0 Loop time of 0.965218 on 1 procs for 230 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49966561896 -3.49966654257 -3.49966654257 Force two-norm initial, final = 0.00267968 3.7716e-10 Force max component initial, final = 0.00223662 2.57458e-10 Final line search alpha, max atom move = 1 2.57458e-10 Iterations, force evaluations = 230 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79337 | 0.79337 | 0.79337 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052076 | 0.052076 | 0.052076 | 0.0 | 5.40 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.04 Other | | 0.1193 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 276276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276276 -3.5000506 -3.5000506 -28.189759 9.2948249 -4.899769 -88.964334 -3.5000506 0 276300 -3.5000587 -3.5000587 -11.782337 -18.817193 -5.1003111 -11.429508 -3.5000587 0 276400 -3.5000591 -3.5000591 0.020268375 0.083142186 -7.1695811e-05 -0.022265366 -3.5000591 0 276500 -3.5000591 -3.5000591 3.2515494e-07 -3.2346801e-06 1.8016536e-06 2.4084913e-06 -3.5000591 0 276600 -3.5000591 -3.5000591 -4.3188796e-09 -5.5373356e-09 -4.914232e-09 -2.5050712e-09 -3.5000591 0 276608 -3.5000591 -3.5000591 -2.8984127e-09 3.9953234e-10 6.5846028e-10 -9.7532308e-09 -3.5000591 0 Loop time of 0.669288 on 1 procs for 332 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 = -3.5000506026 -3.50005907546 -3.50005907546 Force two-norm initial, final = 0.00793637 7.8512e-13 Force max component initial, final = 0.00657001 7.20275e-13 Final line search alpha, max atom move = 1 7.20275e-13 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56325 | 0.56325 | 0.56325 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 4.28 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.07674 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 276608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276608 -3.5006938 -3.5006938 -46.217433 16.089404 -8.0834694 -146.65823 -3.5006938 0 276700 -3.5007173 -3.5007173 0.053188282 0.12105953 0.1820762 -0.14357089 -3.5007173 0 276800 -3.5007173 -3.5007173 -0.0001951895 -0.00065559873 -0.001483902 0.0015539323 -3.5007173 0 276900 -3.5007173 -3.5007173 -4.089097e-05 -3.2478784e-06 -3.2891826e-05 -8.6533205e-05 -3.5007173 0 277000 -3.5007173 -3.5007173 2.0139538e-08 7.1170878e-08 -4.2615864e-08 3.18636e-08 -3.5007173 0 277100 -3.5007173 -3.5007173 -1.4231504e-08 3.0333627e-09 -1.1816855e-08 -3.3911019e-08 -3.5007173 0 277140 -3.5007173 -3.5007173 2.7694249e-09 4.0995463e-09 2.1787282e-09 2.0300001e-09 -3.5007173 0 Loop time of 1.27295 on 1 procs for 532 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 = -3.50069375594 -3.50071726417 -3.50071726417 Force two-norm initial, final = 0.0131003 4.01754e-13 Force max component initial, final = 0.0108296 3.02662e-13 Final line search alpha, max atom move = 1 3.02662e-13 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04948 | 0.04948 | 0.04948 | 0.0 | 3.89 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1313 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 277140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277140 -3.5016009 -3.5016009 -64.654301 19.686481 -10.910497 -202.73889 -3.5016009 0 277200 -3.5016467 -3.5016467 0.17117937 1.008392 -1.4250966 0.93024278 -3.5016467 0 277300 -3.5016468 -3.5016468 0.0035055289 0.023487499 -0.024682074 0.011711162 -3.5016468 0 277400 -3.5016468 -3.5016468 0.0001376886 -0.00021448821 7.2980009e-05 0.000554574 -3.5016468 0 277494 -3.5016468 -3.5016468 -5.3548274e-08 -3.2727079e-08 -1.6672104e-07 3.8803301e-08 -3.5016468 0 Loop time of 0.766267 on 1 procs for 354 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50160087962 -3.50164675334 -3.50164675334 Force two-norm initial, final = 0.0181155 1.27552e-10 Force max component initial, final = 0.0149681 2.54909e-11 Final line search alpha, max atom move = 0.5 1.27455e-11 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64035 | 0.64035 | 0.64035 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034131 | 0.034131 | 0.034131 | 0.0 | 4.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.07 Other | | 0.09116 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 277494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277494 -3.5027778 -3.5027778 -83.396966 23.592943 -15.635729 -258.14811 -3.5027778 0 277500 -3.5028306 -3.5028306 22.258832 142.23768 -5.1580765 -70.303109 -3.5028306 0 277600 -3.5028532 -3.5028532 0.4400023 0.27172925 0.59264127 0.45563639 -3.5028532 0 277700 -3.5028532 -3.5028532 0.021858859 0.0059898161 0.056554331 0.0030324288 -3.5028532 0 277800 -3.5028532 -3.5028532 -0.00014387923 3.3122581e-05 -0.00024688209 -0.00021787817 -3.5028532 0 277803 -3.5028532 -3.5028532 -0.00047912836 -0.00035477241 -0.0001767228 -0.00090588986 -3.5028532 0 Loop time of 1.29532 on 1 procs for 309 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50277780848 -3.50285317071 -3.50285317071 Force two-norm initial, final = 0.0230615 7.98202e-08 Force max component initial, final = 0.0190543 6.68653e-08 Final line search alpha, max atom move = 1 6.68653e-08 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99273 | 0.99273 | 0.99273 | 0.0 | 76.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063841 | 0.063841 | 0.063841 | 0.0 | 4.93 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.238 | | | 18.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 277803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277803 -3.5042267 -3.5042267 -99.80897 25.526217 -17.709867 -307.24326 -3.5042267 0 277900 -3.504337 -3.504337 0.069910867 -0.55994798 -0.86616484 1.6358454 -3.504337 0 278000 -3.504337 -3.504337 0.020791949 0.050522376 0.021834906 -0.009981434 -3.504337 0 278100 -3.504337 -3.504337 -0.016431681 -0.01671551 -0.017668552 -0.01491098 -3.504337 0 278200 -3.504337 -3.504337 -0.00084874026 -0.00040345407 -0.0012817047 -0.000861062 -3.504337 0 278300 -3.504337 -3.504337 -4.9559395e-07 -3.7530964e-07 -4.3991959e-07 -6.7155261e-07 -3.504337 0 278400 -3.504337 -3.504337 -1.7505089e-09 -2.8512318e-09 -3.5622949e-09 1.162e-09 -3.504337 0 278477 -3.504337 -3.504337 -4.458459e-10 -1.1073187e-09 7.5672516e-10 -9.8694413e-10 -3.504337 0 Loop time of 1.70286 on 1 procs for 674 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50422672112 -3.50433700613 -3.50433700613 Force two-norm initial, final = 0.0275285 1.71258e-13 Force max component initial, final = 0.022671 8.16725e-14 Final line search alpha, max atom move = 1 8.16725e-14 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 81.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078851 | 0.078851 | 0.078851 | 0.0 | 4.63 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.2317 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 278477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278477 -3.5059396 -3.5059396 -114.74633 27.673097 -20.551506 -351.36058 -3.5059396 0 278500 -3.5060793 -3.5060793 32.603341 50.623025 4.5693723 42.617626 -3.5060793 0 278600 -3.5060867 -3.5060867 -0.88337515 -0.75377596 -0.99132622 -0.90502326 -3.5060867 0 278700 -3.5060867 -3.5060867 -0.0021004192 -0.015299696 0.017250216 -0.0082517772 -3.5060867 0 278800 -3.5060867 -3.5060867 0.0001680454 0.00023183412 0.0001478005 0.00012450157 -3.5060867 0 278900 -3.5060867 -3.5060867 2.7874747e-07 5.4017375e-07 5.2544008e-07 -2.2937142e-07 -3.5060867 0 278979 -3.5060867 -3.5060867 2.992576e-08 1.7744851e-08 2.3375734e-08 4.8656697e-08 -3.5060867 0 Loop time of 1.30298 on 1 procs for 502 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50593959171 -3.50608665755 -3.50608665755 Force two-norm initial, final = 0.0315706 4.65391e-12 Force max component initial, final = 0.0259166 3.58903e-12 Final line search alpha, max atom move = 1 3.58903e-12 Iterations, force evaluations = 502 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059989 | 0.059989 | 0.059989 | 0.0 | 4.60 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.153 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 278979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278979 -3.507883 -3.507883 -129.05855 25.562978 -22.65768 -390.08093 -3.507883 0 279000 -3.508051 -3.508051 -1.4587655 -58.540844 35.685985 18.478562 -3.508051 0 279100 -3.5080653 -3.5080653 2.2542745 0.82437712 1.0235939 4.9148526 -3.5080653 0 279200 -3.5080654 -3.5080654 0.085893105 0.27757037 -0.43143913 0.41154807 -3.5080654 0 279300 -3.5080654 -3.5080654 0.0054870563 0.022515614 -0.007262544 0.0012080987 -3.5080654 0 279334 -3.5080654 -3.5080654 -2.1739985e-05 0.00018835624 -0.0010900806 0.00083650437 -3.5080654 0 Loop time of 1.19236 on 1 procs for 355 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50788299224 -3.50806538605 -3.50806538605 Force two-norm initial, final = 0.0350209 4.32635e-07 Force max component initial, final = 0.0287606 9.84481e-08 Final line search alpha, max atom move = 0.5 4.92241e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99266 | 0.99266 | 0.99266 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 3.42 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.06 Other | | 0.158 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 279334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279334 -3.5099887 -3.5099887 -132.10729 24.688379 -20.595688 -400.41455 -3.5099887 0 279400 -3.5101902 -3.5101902 1.6139462 -1.155362 3.7730497 2.2241509 -3.5101902 0 279500 -3.5101904 -3.5101904 0.18226606 0.12626613 0.17985986 0.24067219 -3.5101904 0 279600 -3.5101904 -3.5101904 0.0012200467 -0.0021588776 -0.00022183539 0.006040853 -3.5101904 0 279631 -3.5101904 -3.5101904 -0.0005601067 0.00091870176 -0.0027027105 0.00010368861 -3.5101904 0 Loop time of 0.593628 on 1 procs for 297 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 = -3.50998867222 -3.51019036453 -3.51019036453 Force two-norm initial, final = 0.0362704 3.86709e-07 Force max component initial, final = 0.0295088 1.99097e-07 Final line search alpha, max atom move = 1 1.99097e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49563 | 0.49563 | 0.49563 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 4.29 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.06 Other | | 0.07208 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 279631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279631 -3.5121149 -3.5121149 -131.71884 16.558286 -17.792458 -393.92234 -3.5121149 0 279700 -3.5123107 -3.5123107 -7.6206749 -5.7210162 -8.4077694 -8.7332391 -3.5123107 0 279800 -3.5123108 -3.5123108 0.31240061 0.24039181 0.24139093 0.45541909 -3.5123108 0 279900 -3.5123108 -3.5123108 0.0066517439 0.0069737719 -0.013246323 0.026227783 -3.5123108 0 279986 -3.5123108 -3.5123108 1.7657274e-05 -0.00079499143 0.00053157333 0.00031638992 -3.5123108 0 Loop time of 0.719022 on 1 procs for 355 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51211489698 -3.5123108039 -3.5123108039 Force two-norm initial, final = 0.0357165 1.49104e-07 Force max component initial, final = 0.0290167 5.85258e-08 Final line search alpha, max atom move = 0.5 2.92629e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59074 | 0.59074 | 0.59074 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038355 | 0.038355 | 0.038355 | 0.0 | 5.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.08913 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 279986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279986 -3.5140343 -3.5140343 -117.02915 6.4328664 -11.804584 -345.71574 -3.5140343 0 280000 -3.5141685 -3.5141685 -4.7368546 -15.24203 -10.332585 11.364051 -3.5141685 0 280100 -3.5141856 -3.5141856 -0.0040569804 -0.037398189 -0.20735683 0.23258408 -3.5141856 0 280200 -3.5141856 -3.5141856 0.00024562059 0.00022344462 0.00027894304 0.0002344741 -3.5141856 0 280275 -3.5141856 -3.5141856 2.5176386e-07 8.2738943e-06 7.4769173e-07 -8.2662945e-06 -3.5141856 0 Loop time of 0.596454 on 1 procs for 289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51403427915 -3.51418564825 -3.51418564825 Force two-norm initial, final = 0.0314278 8.86858e-10 Force max component initial, final = 0.0254543 6.08881e-10 Final line search alpha, max atom move = 1 6.08881e-10 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49067 | 0.49067 | 0.49067 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032079 | 0.032079 | 0.032079 | 0.0 | 5.38 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.07298 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 280275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280275 -3.5154328 -3.5154328 -83.599808 -4.4484999 -2.0355481 -244.31538 -3.5154328 0 280300 -3.5155045 -3.5155045 -16.615767 -28.500838 -8.7730523 -12.57341 -3.5155045 0 280400 -3.5155076 -3.5155076 -1.1882962 -1.8580108 -0.78527102 -0.92160674 -3.5155076 0 280500 -3.5155076 -3.5155076 -0.0011015715 -0.003977834 0.00074754069 -7.4421333e-05 -3.5155076 0 280600 -3.5155076 -3.5155076 2.1053038e-07 -1.8418012e-05 8.7832789e-06 1.0266324e-05 -3.5155076 0 280635 -3.5155076 -3.5155076 -5.6531571e-09 -4.1245149e-07 4.4441451e-07 -4.8922486e-08 -3.5155076 0 Loop time of 0.728356 on 1 procs for 360 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51543279164 -3.51550759707 -3.51550759707 Force two-norm initial, final = 0.0223039 2.35585e-10 Force max component initial, final = 0.0179815 5.08982e-11 Final line search alpha, max atom move = 0.5 2.54491e-11 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60382 | 0.60382 | 0.60382 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035909 | 0.035909 | 0.035909 | 0.0 | 4.93 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.08 Other | | 0.08785 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 280635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280635 -3.5159941 -3.5159941 -33.195732 -19.050443 13.044959 -93.581712 -3.5159941 0 280700 -3.5160047 -3.5160047 0.014690604 0.3310586 -0.1163098 -0.17067699 -3.5160047 0 280800 -3.5160047 -3.5160047 -0.00021121669 0.00084706602 -0.0040869049 0.0026061888 -3.5160047 0 280900 -3.5160047 -3.5160047 9.6273947e-05 9.9230044e-06 0.00021019668 6.8702162e-05 -3.5160047 0 281000 -3.5160047 -3.5160047 -3.5424778e-07 7.3816373e-07 -2.826215e-07 -1.5182856e-06 -3.5160047 0 281092 -3.5160047 -3.5160047 -3.2758698e-09 3.3368301e-08 2.310878e-08 -6.630469e-08 -3.5160047 0 Loop time of 0.949803 on 1 procs for 457 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 = -3.51599411469 -3.51600473881 -3.51600473881 Force two-norm initial, final = 0.00873156 6.32324e-12 Force max component initial, final = 0.00688581 4.87886e-12 Final line search alpha, max atom move = 1 4.87886e-12 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78117 | 0.78117 | 0.78117 | 0.0 | 82.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049673 | 0.049673 | 0.049673 | 0.0 | 5.23 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.09 Other | | 0.1179 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 281092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281092 -3.5155805 -3.5155805 25.85178 -33.527406 29.492138 81.590607 -3.5155805 0 281100 -3.5155873 -3.5155873 1.4100655 0.78610256 6.3292947 -2.8852008 -3.5155873 0 281200 -3.5155886 -3.5155886 -0.11568037 -0.88547083 0.56941264 -0.030982912 -3.5155886 0 281300 -3.5155886 -3.5155886 -0.0013900346 0.0014607439 -0.010984923 0.0053540753 -3.5155886 0 281351 -3.5155886 -3.5155886 0.0014294313 0.00088943281 0.00076721217 0.002631649 -3.5155886 0 Loop time of 0.684223 on 1 procs for 259 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51558045638 -3.51558856463 -3.51558856463 Force two-norm initial, final = 0.00818901 2.19667e-07 Force max component initial, final = 0.00600291 1.93615e-07 Final line search alpha, max atom move = 1 1.93615e-07 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57501 | 0.57501 | 0.57501 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026903 | 0.026903 | 0.026903 | 0.0 | 3.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.08177 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 281351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281351 -3.5143506 -3.5143506 80.714574 -43.656707 45.59533 240.2051 -3.5143506 0 281400 -3.5144147 -3.5144147 10.712385 14.763629 9.7368784 7.636649 -3.5144147 0 281500 -3.5144149 -3.5144149 -0.016658595 -0.015564604 -0.010119836 -0.024291344 -3.5144149 0 281600 -3.5144149 -3.5144149 1.1327843e-05 -0.00030748395 6.2050332e-05 0.00027941715 -3.5144149 0 281700 -3.5144149 -3.5144149 2.8984495e-06 1.3276206e-06 9.6690056e-06 -2.3012777e-06 -3.5144149 0 281800 -3.5144149 -3.5144149 -6.4326135e-08 -3.6907567e-07 -4.3653795e-07 6.1263522e-07 -3.5144149 0 281803 -3.5144149 -3.5144149 1.1012605e-07 -4.9744822e-08 -6.9360588e-08 4.4948357e-07 -3.5144149 0 Loop time of 1.39717 on 1 procs for 452 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51435056022 -3.51441485956 -3.51441485956 Force two-norm initial, final = 0.0225061 4.03434e-11 Force max component initial, final = 0.0176741 3.30706e-11 Final line search alpha, max atom move = 1 3.30706e-11 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 81.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098638 | 0.098638 | 0.098638 | 0.0 | 7.06 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.1642 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 281803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281803 -3.5126448 -3.5126448 119.74441 -46.340268 52.27136 353.30213 -3.5126448 0 281900 -3.5127742 -3.5127742 0.57060027 -0.22348325 1.1808005 0.75448362 -3.5127742 0 282000 -3.5127742 -3.5127742 0.039266985 0.040091614 0.071315041 0.0063942991 -3.5127742 0 282100 -3.5127742 -3.5127742 0.00011246822 0.00024571633 0.00027920574 -0.00018751742 -3.5127742 0 282158 -3.5127742 -3.5127742 -1.0694348e-06 -2.2723345e-05 1.5153542e-05 4.3614984e-06 -3.5127742 0 Loop time of 1.00182 on 1 procs for 355 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51264484821 -3.51277423677 -3.51277423677 Force two-norm initial, final = 0.0325311 3.5537e-09 Force max component initial, final = 0.0260015 1.67316e-09 Final line search alpha, max atom move = 0.5 8.36582e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84402 | 0.84402 | 0.84402 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043368 | 0.043368 | 0.043368 | 0.0 | 4.33 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.07 Other | | 0.1136 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 282158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282158 -3.5107962 -3.5107962 131.62567 -52.83436 52.912506 394.79886 -3.5107962 0 282200 -3.5109549 -3.5109549 3.910457 -23.856496 27.438255 8.1496116 -3.5109549 0 282300 -3.5109564 -3.5109564 0.12426124 -0.51790875 0.14354827 0.7471442 -3.5109564 0 282400 -3.5109564 -3.5109564 0.11797872 0.040851031 0.078558898 0.23452622 -3.5109564 0 282500 -3.5109564 -3.5109564 0.10871025 0.081143232 0.073693766 0.17129374 -3.5109564 0 282600 -3.5109564 -3.5109564 0.00067725732 0.00073862411 0.00092891919 0.00036422864 -3.5109564 0 282692 -3.5109564 -3.5109564 2.0258484e-05 3.5531066e-05 1.1533944e-05 1.3710443e-05 -3.5109564 0 Loop time of 1.51597 on 1 procs for 534 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51079622374 -3.51095638159 -3.51095638159 Force two-norm initial, final = 0.0363851 3.9709e-09 Force max component initial, final = 0.0290653 2.61718e-09 Final line search alpha, max atom move = 0.5 1.30859e-09 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089565 | 0.089565 | 0.089565 | 0.0 | 5.91 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.07 Other | | 0.179 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 282692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282692 -3.5090146 -3.5090146 131.84632 -49.424296 49.411092 395.55217 -3.5090146 0 282700 -3.509143 -3.509143 -12.103833 60.711659 -60.649759 -36.3734 -3.509143 0 282800 -3.5091727 -3.5091727 0.25574729 2.0380937 0.64428476 -1.9151366 -3.5091727 0 282900 -3.5091728 -3.5091728 0.010337993 0.0096371519 0.014225003 0.0071518245 -3.5091728 0 282964 -3.5091728 -3.5091728 8.455096e-05 -0.00031183122 -0.00061587044 0.0011813545 -3.5091728 0 Loop time of 0.537851 on 1 procs for 272 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50901459173 -3.50917276144 -3.50917276144 Force two-norm initial, final = 0.03625 1.08646e-07 Force max component initial, final = 0.0291318 8.70006e-08 Final line search alpha, max atom move = 1 8.70006e-08 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44591 | 0.44591 | 0.44591 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 4.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.07 Other | | 0.06581 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 282964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282964 -3.507422 -3.507422 121.04484 -44.545188 43.304796 364.37491 -3.507422 0 283000 -3.507552 -3.507552 -2.9984087 -7.3303256 -23.810371 22.14547 -3.507552 0 283100 -3.5075543 -3.5075543 0.13208803 0.20482488 0.096694579 0.094744622 -3.5075543 0 283200 -3.5075543 -3.5075543 -0.0069415753 -0.0030065336 -0.0076181357 -0.010200057 -3.5075543 0 283300 -3.5075543 -3.5075543 0.0001279804 -0.00022047386 0.00019991612 0.00040449894 -3.5075543 0 283319 -3.5075543 -3.5075543 -4.0715251e-07 -6.7397571e-06 4.441002e-05 -3.8891721e-05 -3.5075543 0 Loop time of 0.819811 on 1 procs for 355 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50742196497 -3.5075543329 -3.5075543329 Force two-norm initial, final = 0.0332403 2.95202e-08 Force max component initial, final = 0.0268461 8.80131e-09 Final line search alpha, max atom move = 0.5 4.40065e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63522 | 0.63522 | 0.63522 | 0.0 | 77.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078175 | 0.078175 | 0.078175 | 0.0 | 9.54 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.1055 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 283319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283319 -3.5060695 -3.5060695 104.17304 -37.969833 35.782402 314.70655 -3.5060695 0 283400 -3.5061682 -3.5061682 1.2674121 1.111991 0.77863319 1.911612 -3.5061682 0 283500 -3.5061682 -3.5061682 0.017255298 0.051730588 0.016767029 -0.016731722 -3.5061682 0 283600 -3.5061682 -3.5061682 6.5237118e-05 0.00025695897 0.00014732309 -0.0002085707 -3.5061682 0 283674 -3.5061682 -3.5061682 -1.3511274e-08 7.6519507e-07 -9.6534163e-07 1.5961274e-07 -3.5061682 0 Loop time of 0.814679 on 1 procs for 355 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50606951083 -3.50616819315 -3.50616819315 Force two-norm initial, final = 0.0285995 5.14022e-10 Force max component initial, final = 0.0231952 1.39701e-10 Final line search alpha, max atom move = 0.5 6.98504e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69294 | 0.69294 | 0.69294 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036135 | 0.036135 | 0.036135 | 0.0 | 4.44 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.08482 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 283674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283674 -3.5049826 -3.5049826 84.117376 -31.012594 28.451619 254.9131 -3.5049826 0 283700 -3.5050451 -3.5050451 -2.994943 12.338134 -37.110562 15.7876 -3.5050451 0 283800 -3.5050478 -3.5050478 -0.26758962 -0.3109456 -0.32787862 -0.16394464 -3.5050478 0 283900 -3.5050479 -3.5050479 -0.0038116188 0.0098283099 0.0085355469 -0.029798713 -3.5050479 0 284000 -3.5050479 -3.5050479 0.0034061725 0.0026671167 0.0028769489 0.0046744519 -3.5050479 0 284030 -3.5050479 -3.5050479 8.5899433e-06 2.3159241e-05 -6.1058202e-06 8.7164093e-06 -3.5050479 0 Loop time of 1.28565 on 1 procs for 356 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50498258317 -3.50504785201 -3.50504785201 Force two-norm initial, final = 0.0231156 4.66215e-08 Force max component initial, final = 0.0187942 9.28749e-09 Final line search alpha, max atom move = 0.5 4.64374e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054519 | 0.054519 | 0.054519 | 0.0 | 4.24 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.1474 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 284030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284030 -3.504167 -3.504167 62.699728 -24.231676 20.830216 191.50064 -3.504167 0 284100 -3.5042042 -3.5042042 0.025295449 1.1930345 0.11619172 -1.2333399 -3.5042042 0 284200 -3.5042042 -3.5042042 0.019749246 0.034800366 0.071529919 -0.047082546 -3.5042042 0 284300 -3.5042042 -3.5042042 0.0012684078 0.0041794261 0.0014699972 -0.0018441998 -3.5042042 0 284385 -3.5042042 -3.5042042 2.0179142e-07 -4.6585719e-05 2.54927e-05 2.1698393e-05 -3.5042042 0 Loop time of 0.931178 on 1 procs for 355 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50416697851 -3.50420419278 -3.50420419278 Force two-norm initial, final = 0.0173339 1.84593e-08 Force max component initial, final = 0.0141228 3.4364e-09 Final line search alpha, max atom move = 0.5 1.7182e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7632 | 0.7632 | 0.7632 | 0.0 | 81.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 5.61 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.115 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 284385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284385 -3.5036261 -3.5036261 43.021942 -17.60658 14.644651 132.02775 -3.5036261 0 284400 -3.5036417 -3.5036417 12.710766 17.915573 8.1570909 12.059635 -3.5036417 0 284500 -3.5036431 -3.5036431 0.040614359 0.37098075 0.036935404 -0.28607308 -3.5036431 0 284600 -3.5036431 -3.5036431 -0.00018041375 -0.00019794212 -0.00029153199 -5.1767147e-05 -3.5036431 0 284700 -3.5036431 -3.5036431 2.223176e-06 -1.6438231e-06 1.9303696e-06 6.3829814e-06 -3.5036431 0 284800 -3.5036431 -3.5036431 1.9893344e-08 3.3857236e-10 9.8170087e-09 4.952445e-08 -3.5036431 0 284857 -3.5036431 -3.5036431 6.9450383e-11 -1.5602031e-09 1.1775563e-09 5.90998e-10 -3.5036431 0 Loop time of 1.02521 on 1 procs for 472 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 = -3.50362614917 -3.50364311731 -3.50364311731 Force two-norm initial, final = 0.0118106 1.71013e-13 Force max component initial, final = 0.00973877 1.15104e-13 Final line search alpha, max atom move = 1 1.15104e-13 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83864 | 0.83864 | 0.83864 | 0.0 | 81.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051727 | 0.051727 | 0.051727 | 0.0 | 5.05 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.1337 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 284857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284857 -3.503359 -3.503359 21.325728 -5.5104894 5.9243363 63.563338 -3.503359 0 284900 -3.5033631 -3.5033631 0.82987884 1.1176561 2.2305087 -0.85852826 -3.5033631 0 285000 -3.5033632 -3.5033632 0.0018386177 -0.048986052 -0.049416927 0.10391883 -3.5033632 0 285100 -3.5033632 -3.5033632 -0.00065409194 0.0010466951 -0.0006953674 -0.0023136036 -3.5033632 0 285200 -3.5033632 -3.5033632 9.2822323e-05 7.1414701e-05 0.00010370349 0.00010334878 -3.5033632 0 285300 -3.5033632 -3.5033632 -5.2769274e-08 -5.0677087e-08 -8.8369679e-08 -1.9261056e-08 -3.5033632 0 285391 -3.5033632 -3.5033632 2.7627914e-10 6.1646665e-10 4.3849156e-10 -2.261208e-10 -3.5033632 0 Loop time of 1.19063 on 1 procs for 534 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50335895455 -3.50336318621 -3.50336318621 Force two-norm initial, final = 0.0057095 9.51863e-14 Force max component initial, final = 0.0046893 4.54826e-14 Final line search alpha, max atom move = 1 4.54826e-14 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99585 | 0.99585 | 0.99585 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051784 | 0.051784 | 0.051784 | 0.0 | 4.35 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.1418 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 285391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285391 -3.5033628 -3.5033628 -1.795819 -1.4604967 -2.1482608 -1.7786995 -3.5033628 0 285400 -3.5033628 -3.5033628 0.013248971 0.0091665003 0.00069941437 0.029880997 -3.5033628 0 285500 -3.5033628 -3.5033628 0.00054026335 -7.5264478e-05 0.0013051549 0.00039089966 -3.5033628 0 285600 -3.5033628 -3.5033628 4.0391044e-08 8.3526909e-08 1.9171345e-08 1.8474878e-08 -3.5033628 0 285688 -3.5033628 -3.5033628 9.0474009e-10 1.357496e-09 1.6307901e-10 1.1936453e-09 -3.5033628 0 Loop time of 1.32962 on 1 procs for 297 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 = -3.5033627994 -3.50336280056 -3.50336280056 Force two-norm initial, final = 0.000233525 1.62686e-13 Force max component initial, final = 0.000158497 1.00155e-13 Final line search alpha, max atom move = 1 1.00155e-13 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 79.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098745 | 0.098745 | 0.098745 | 0.0 | 7.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.05 Other | | 0.1718 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 285688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285688 -3.5036392 -3.5036392 -20.18009 8.9281241 -7.6467542 -61.82164 -3.5036392 0 285700 -3.5036427 -3.5036427 4.9091925 4.2700789 3.9946853 6.4628132 -3.5036427 0 285800 -3.5036432 -3.5036432 -0.0064664663 -0.01223075 -0.0038171732 -0.0033514755 -3.5036432 0 285900 -3.5036432 -3.5036432 -4.9125839e-06 -1.7306349e-05 1.7182349e-07 2.3967734e-06 -3.5036432 0 285963 -3.5036432 -3.5036432 4.4735316e-07 -7.0608155e-07 1.3640072e-06 6.8413383e-07 -3.5036432 0 Loop time of 0.773944 on 1 procs for 275 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 = -3.50363918367 -3.50364319155 -3.50364319155 Force two-norm initial, final = 0.00555869 1.36323e-10 Force max component initial, final = 0.00456113 1.00629e-10 Final line search alpha, max atom move = 1 1.00629e-10 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.631 | 0.631 | 0.631 | 0.0 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047073 | 0.047073 | 0.047073 | 0.0 | 6.08 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.07 Other | | 0.09515 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 285963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285963 -3.5041882 -3.5041882 -40.281838 15.875643 -13.163592 -123.55756 -3.5041882 0 286000 -3.5042039 -3.5042039 -0.23505876 -3.0574753 -0.0044608455 2.3567598 -3.5042039 0 286100 -3.5042042 -3.5042042 0.037189791 0.011890316 -0.0050426016 0.10472166 -3.5042042 0 286159 -3.5042042 -3.5042042 0.0006155849 0.00018957273 0.00082730321 0.00082987876 -3.5042042 0 Loop time of 0.571549 on 1 procs for 196 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50418815865 -3.50420419175 -3.50420419175 Force two-norm initial, final = 0.0110488 8.86972e-08 Force max component initial, final = 0.00911529 6.12235e-08 Final line search alpha, max atom move = 1 6.12235e-08 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47484 | 0.47484 | 0.47484 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025493 | 0.025493 | 0.025493 | 0.0 | 4.46 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.08 Other | | 0.07064 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 286159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286159 -3.5050107 -3.5050107 -57.77547 21.90385 -18.867211 -176.36305 -3.5050107 0 286200 -3.5050452 -3.5050452 -12.237969 -19.948261 -9.446787 -7.3188578 -3.5050452 0 286300 -3.5050456 -3.5050456 0.57224757 0.37694104 0.36558899 0.97421269 -3.5050456 0 286400 -3.5050456 -3.5050456 -0.0033416471 0.0067646371 -0.012242251 -0.0045473279 -3.5050456 0 286500 -3.5050456 -3.5050456 -7.2360428e-05 -0.00014011829 0.00019010835 -0.00026707135 -3.5050456 0 286564 -3.5050456 -3.5050456 2.8004269e-06 1.4577741e-06 2.7520233e-06 4.1914832e-06 -3.5050456 0 Loop time of 1.19356 on 1 procs for 405 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50501072718 -3.50504563713 -3.50504563713 Force two-norm initial, final = 0.0159291 7.50937e-10 Force max component initial, final = 0.0130091 3.09179e-10 Final line search alpha, max atom move = 1 3.09179e-10 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97153 | 0.97153 | 0.97153 | 0.0 | 81.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06802 | 0.06802 | 0.06802 | 0.0 | 5.70 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.05 Other | | 0.1533 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 286564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286564 -3.5061039 -3.5061039 -76.58978 25.869768 -25.654755 -229.98435 -3.5061039 0 286600 -3.5061634 -3.5061634 -9.5884138 -10.632231 -27.907807 9.7747965 -3.5061634 0 286700 -3.5061645 -3.5061645 -0.00066209809 -0.025696731 0.0025843867 0.02112605 -3.5061645 0 286800 -3.5061645 -3.5061645 -6.4027661e-06 -1.1655945e-05 -2.9959983e-05 2.2407631e-05 -3.5061645 0 286819 -3.5061645 -3.5061645 6.0599452e-07 1.5588108e-06 -5.5885123e-06 5.847685e-06 -3.5061645 0 Loop time of 0.535585 on 1 procs for 255 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 = -3.50610394564 -3.50616447885 -3.50616447885 Force two-norm initial, final = 0.0207825 9.24639e-10 Force max component initial, final = 0.0169609 4.3126e-10 Final line search alpha, max atom move = 1 4.3126e-10 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42592 | 0.42592 | 0.42592 | 0.0 | 79.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 5.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.08146 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 286819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286819 -3.5074597 -3.5074597 -90.019691 34.548937 -29.267613 -275.3404 -3.5074597 0 286900 -3.5075493 -3.5075493 0.57064195 0.21273552 0.89864829 0.60054205 -3.5075493 0 287000 -3.5075493 -3.5075493 -0.05524179 -0.060489102 -0.041744863 -0.063491406 -3.5075493 0 287100 -3.5075493 -3.5075493 0.00012088604 0.0013580305 0.00130024 -0.0022956124 -3.5075493 0 287174 -3.5075493 -3.5075493 -3.95154e-08 -5.6041474e-07 1.1158887e-06 -6.7402014e-07 -3.5075493 0 Loop time of 0.752989 on 1 procs for 355 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5074597168 -3.50754928866 -3.50754928866 Force two-norm initial, final = 0.0250039 2.18955e-09 Force max component initial, final = 0.0203003 4.21554e-10 Final line search alpha, max atom move = 0.5 2.10777e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03823 | 0.03823 | 0.03823 | 0.0 | 5.08 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.09 Other | | 0.08785 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 287174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287174 -3.5090479 -3.5090479 -104.15609 38.158997 -35.362758 -315.26451 -3.5090479 0 287200 -3.5091615 -3.5091615 -28.594751 -11.072961 -44.952973 -29.75832 -3.5091615 0 287300 -3.5091672 -3.5091672 -0.15082215 -0.33468315 0.31085485 -0.42863815 -3.5091672 0 287400 -3.5091672 -3.5091672 0.0032066078 0.0067651633 0.0027340409 0.00012061921 -3.5091672 0 287500 -3.5091672 -3.5091672 1.3144039e-05 3.5933802e-06 -1.3101773e-05 4.8940511e-05 -3.5091672 0 287529 -3.5091672 -3.5091672 -4.3351151e-09 -1.7936028e-06 -1.0648953e-06 2.8454928e-06 -3.5091672 0 Loop time of 0.793761 on 1 procs for 355 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50904788775 -3.50916721551 -3.50916721551 Force two-norm initial, final = 0.0286654 6.84762e-10 Force max component initial, final = 0.0232365 2.09734e-10 Final line search alpha, max atom move = 0.5 1.04867e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66392 | 0.66392 | 0.66392 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046205 | 0.046205 | 0.046205 | 0.0 | 5.82 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.08291 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 287529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287529 -3.5108081 -3.5108081 -115.17596 39.81955 -41.524365 -343.82307 -3.5108081 0 287600 -3.5109505 -3.5109505 1.0102773 1.0872697 1.1795494 0.76401264 -3.5109505 0 287700 -3.5109506 -3.5109506 0.082472132 0.1574623 -0.087044674 0.17699877 -3.5109506 0 287800 -3.5109506 -3.5109506 0.00012283493 0.00058663866 0.00010127565 -0.00031940953 -3.5109506 0 287885 -3.5109506 -3.5109506 -3.0351576e-08 -9.5897756e-07 9.6037724e-07 -9.2454405e-08 -3.5109506 0 Loop time of 0.754939 on 1 procs for 356 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51080811052 -3.51095059932 -3.51095059932 Force two-norm initial, final = 0.0312421 3.18527e-09 Force max component initial, final = 0.0253322 7.32674e-10 Final line search alpha, max atom move = 0.5 3.66337e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62701 | 0.62701 | 0.62701 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 5.11 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.08843 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 287885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287885 -3.5126259 -3.5126259 -114.60986 41.768284 -44.639149 -340.95872 -3.5126259 0 287900 -3.5127566 -3.5127566 42.079804 60.765556 -44.064101 109.53796 -3.5127566 0 288000 -3.5127704 -3.5127704 3.3096061 3.1620796 2.8970015 3.8697371 -3.5127704 0 288100 -3.5127705 -3.5127705 0.25311111 0.079102422 0.24313348 0.43709742 -3.5127705 0 288200 -3.5127705 -3.5127705 0.034811979 0.0065553372 0.015193057 0.082687543 -3.5127705 0 288300 -3.5127705 -3.5127705 0.001149143 0.00090110464 0.0010961879 0.0014501365 -3.5127705 0 288400 -3.5127705 -3.5127705 0.00026645948 0.00016265629 0.00046671764 0.00017000452 -3.5127705 0 288500 -3.5127705 -3.5127705 9.2107432e-07 4.5351729e-06 -1.6459595e-07 -1.607354e-06 -3.5127705 0 288591 -3.5127705 -3.5127705 -6.3935036e-09 -9.274125e-09 -5.3512828e-09 -4.5551029e-09 -3.5127705 0 Loop time of 1.49281 on 1 procs for 706 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5126258961 -3.51277048742 -3.51277048742 Force two-norm initial, final = 0.0312316 2.31712e-12 Force max component initial, final = 0.0251112 6.82673e-13 Final line search alpha, max atom move = 0.5 3.41336e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1872 | 1.1872 | 1.1872 | 0.0 | 79.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 6.73 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.03 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.08 Other | | 0.2036 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 288591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288591 -3.5142966 -3.5142966 -103.96529 40.27233 -46.008925 -306.15926 -3.5142966 0 288600 -3.514394 -3.514394 13.440184 8.1497624 49.862685 -17.691896 -3.514394 0 288700 -3.5144145 -3.5144145 -0.30696044 -1.0335122 1.5562274 -1.4435965 -3.5144145 0 288800 -3.5144145 -3.5144145 -0.00051232525 -0.00052813688 0.0012600726 -0.0022689115 -3.5144145 0 288900 -3.5144145 -3.5144145 -2.8550455e-05 1.4005301e-05 -5.6046211e-05 -4.3610454e-05 -3.5144145 0 288951 -3.5144145 -3.5144145 7.2734006e-07 -2.0401895e-06 2.7995283e-06 1.4226813e-06 -3.5144145 0 Loop time of 0.704348 on 1 procs for 360 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51429655605 -3.514414536 -3.514414536 Force two-norm initial, final = 0.0282006 3.58703e-10 Force max component initial, final = 0.0225397 2.06052e-10 Final line search alpha, max atom move = 0.5 1.03026e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58359 | 0.58359 | 0.58359 | 0.0 | 82.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035082 | 0.035082 | 0.035082 | 0.0 | 4.98 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.08482 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 288951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288951 -3.5155353 -3.5155353 -75.589647 36.140679 -41.252533 -221.65709 -3.5155353 0 289000 -3.5155966 -3.5155966 0.7457279 1.4774147 0.079857201 0.67991177 -3.5155966 0 289100 -3.5155967 -3.5155967 0.0065552855 0.055744798 0.075040434 -0.11111938 -3.5155967 0 289200 -3.5155967 -3.5155967 -6.7919001e-05 0.00025799411 0.00047669813 -0.00093844925 -3.5155967 0 289300 -3.5155967 -3.5155967 -7.2581964e-06 -1.5108196e-07 -5.9718408e-06 -1.5651667e-05 -3.5155967 0 289306 -3.5155967 -3.5155967 -1.1335877e-07 1.6859159e-06 -1.3265202e-06 -6.9947211e-07 -3.5155967 0 Loop time of 0.810492 on 1 procs for 355 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51553525049 -3.51559665928 -3.51559665928 Force two-norm initial, final = 0.0206275 9.21031e-10 Force max component initial, final = 0.0163131 1.45091e-10 Final line search alpha, max atom move = 0.5 7.25454e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65551 | 0.65551 | 0.65551 | 0.0 | 80.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 5.35 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.04 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.1107 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 289306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289306 -3.5160138 -3.5160138 -26.514626 31.464713 -29.810052 -81.19854 -3.5160138 0 289400 -3.5160222 -3.5160222 -0.029840017 -0.08753054 0.081847887 -0.083837399 -3.5160222 0 289500 -3.5160222 -3.5160222 0.00020316805 -0.00062377147 0.00063118553 0.00060209009 -3.5160222 0 289600 -3.5160222 -3.5160222 -2.8102864e-06 -7.8688177e-06 5.3068289e-06 -5.8688702e-06 -3.5160222 0 289660 -3.5160222 -3.5160222 1.4999527e-09 -8.4016417e-10 -3.3777657e-09 8.7177881e-09 -3.5160222 0 Loop time of 0.759616 on 1 procs for 354 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51601381069 -3.51602221096 -3.51602221096 Force two-norm initial, final = 0.00812898 1.15069e-11 Force max component initial, final = 0.0059745 2.5709e-12 Final line search alpha, max atom move = 0.5 1.28545e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62754 | 0.62754 | 0.62754 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040636 | 0.040636 | 0.040636 | 0.0 | 5.35 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.09063 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 289660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289660 -3.5155247 -3.5155247 33.579342 20.201018 -14.00394 94.540948 -3.5155247 0 289700 -3.5155349 -3.5155349 -0.91748124 -2.5627562 -0.43174051 0.24205299 -3.5155349 0 289800 -3.515535 -3.515535 0.016801563 0.026837075 -0.10090017 0.12446778 -3.515535 0 289900 -3.515535 -3.515535 0.00020961703 0.00017290917 0.00018418212 0.0002717598 -3.515535 0 289937 -3.515535 -3.515535 -6.5910068e-06 2.6107095e-05 -3.7735682e-06 -4.2106547e-05 -3.515535 0 Loop time of 0.595957 on 1 procs for 277 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51552473763 -3.51553500064 -3.51553500064 Force two-norm initial, final = 0.00883556 4.54451e-09 Force max component initial, final = 0.00695568 3.09785e-09 Final line search alpha, max atom move = 1 3.09785e-09 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48706 | 0.48706 | 0.48706 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030903 | 0.030903 | 0.030903 | 0.0 | 5.19 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.07731 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 289937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289937 -3.5141392 -3.5141392 94.095243 8.4062811 3.1497375 270.72971 -3.5141392 0 290000 -3.5142188 -3.5142188 -4.2879501 -2.4141353 -4.9829111 -5.4668038 -3.5142188 0 290100 -3.5142188 -3.5142188 0.00026236465 0.0033512355 -0.0011422345 -0.0014219071 -3.5142188 0 290141 -3.5142188 -3.5142188 0.00027199038 0.00038797606 -0.00065511385 0.0010831089 -3.5142188 0 Loop time of 0.409235 on 1 procs for 204 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51413917168 -3.51421880849 -3.51421880849 Force two-norm initial, final = 0.0247492 1.26229e-07 Force max component initial, final = 0.0199203 7.96905e-08 Final line search alpha, max atom move = 0.5 3.98453e-08 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33887 | 0.33887 | 0.33887 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 4.63 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.08 Other | | 0.05106 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 290141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290141 -3.5121782 -3.5121782 136.9763 -9.3538487 16.419034 403.86372 -3.5121782 0 290200 -3.5123445 -3.5123445 7.9847635 5.9827029 8.2928395 9.6787482 -3.5123445 0 290300 -3.5123459 -3.5123459 2.1940587 2.3215529 1.9947268 2.2658963 -3.5123459 0 290400 -3.5123459 -3.5123459 0.12623436 0.20815991 0.20116884 -0.030625666 -3.5123459 0 290500 -3.5123459 -3.5123459 0.00013588966 -0.0060839978 0.0026645909 0.0038270758 -3.5123459 0 290600 -3.5123459 -3.5123459 0.0011307459 0.00070647891 0.0015783228 0.0011074359 -3.5123459 0 290700 -3.5123459 -3.5123459 -2.2076406e-06 -3.8455989e-06 -3.2314547e-06 4.5413175e-07 -3.5123459 0 290713 -3.5123459 -3.5123459 -6.8263155e-07 -1.7289785e-06 -6.6004776e-07 3.4113161e-07 -3.5123459 0 Loop time of 1.15555 on 1 procs for 572 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 = -3.51217815287 -3.5123459036 -3.5123459036 Force two-norm initial, final = 0.036804 2.02476e-10 Force max component initial, final = 0.0297241 1.27316e-10 Final line search alpha, max atom move = 1 1.27316e-10 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94253 | 0.94253 | 0.94253 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063042 | 0.063042 | 0.063042 | 0.0 | 5.46 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.08 Other | | 0.1488 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 290713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290713 -3.5100015 -3.5100015 159.85395 -17.890946 23.994311 473.45849 -3.5100015 0 290800 -3.5102243 -3.5102243 -0.1115458 -0.0070579956 -0.42059505 0.093015655 -3.5102243 0 290882 -3.5102243 -3.5102243 0.00027894518 0.00042209074 -0.0029433734 0.0033581182 -3.5102243 0 Loop time of 0.367805 on 1 procs for 169 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51000154855 -3.51022433169 -3.51022433169 Force two-norm initial, final = 0.0430404 7.26586e-07 Force max component initial, final = 0.0348594 2.47232e-07 Final line search alpha, max atom move = 0.5 1.23616e-07 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30017 | 0.30017 | 0.30017 | 0.0 | 81.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 5.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.11 Other | | 0.04562 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 290882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290882 -3.5078635 -3.5078635 161.12027 -28.809715 26.45194 485.71858 -3.5078635 0 290900 -3.5080789 -3.5080789 -0.047118757 60.473968 -29.545101 -31.070223 -3.5080789 0 291000 -3.5080939 -3.5080939 -0.096282056 1.2266436 -0.22262496 -1.2928648 -3.5080939 0 291100 -3.5080939 -3.5080939 0.00095056157 0.00029795185 0.0032256519 -0.00067191902 -3.5080939 0 291108 -3.5080939 -3.5080939 4.8308014e-05 0.00040136936 -3.8082604e-05 -0.00021836271 -3.5080939 0 Loop time of 0.452801 on 1 procs for 226 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50786349836 -3.50809392055 -3.50809392055 Force two-norm initial, final = 0.0440717 5.46849e-08 Force max component initial, final = 0.0357782 2.95824e-08 Final line search alpha, max atom move = 1 2.95824e-08 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37881 | 0.37881 | 0.37881 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 4.80 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.09 Other | | 0.05169 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 291108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291108 -3.5071626 -3.5071626 64.597647 14.531924 -16.645177 195.90619 -3.5071626 0 291200 -3.5072023 -3.5072023 0.26566464 0.50381801 0.27092071 0.022255192 -3.5072023 0 291300 -3.5072023 -3.5072023 -0.00055231496 -0.0016875826 -0.0017762878 0.0018069256 -3.5072023 0 291400 -3.5072023 -3.5072023 -1.6932787e-05 3.3289735e-06 2.7142125e-05 -8.1269461e-05 -3.5072023 0 291500 -3.5072023 -3.5072023 -1.6248219e-07 -1.2256646e-07 -1.3019194e-06 9.370393e-07 -3.5072023 0 291566 -3.5072023 -3.5072023 2.4823533e-08 2.1666823e-08 4.9264011e-09 4.7877376e-08 -3.5072023 0 Loop time of 1.00574 on 1 procs for 458 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50716261881 -3.50720233773 -3.50720233773 Force two-norm initial, final = 0.0177431 5.92384e-12 Force max component initial, final = 0.0144373 3.52827e-12 Final line search alpha, max atom move = 1 3.52827e-12 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82666 | 0.82666 | 0.82666 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053261 | 0.053261 | 0.053261 | 0.0 | 5.30 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.08 Other | | 0.1248 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 291566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291566 -3.5049817 -3.5049817 154.87363 -31.226498 20.321476 475.52592 -3.5049817 0 291600 -3.5051909 -3.5051909 12.981388 13.375138 30.05146 -4.4824348 -3.5051909 0 291700 -3.505196 -3.505196 1.3345134 4.3120407 0.94348813 -1.2519888 -3.505196 0 291800 -3.5051961 -3.5051961 -0.47693022 -0.50916832 -0.84271593 -0.078906398 -3.5051961 0 291900 -3.5051961 -3.5051961 0.02681371 -0.0059897851 0.033195687 0.053235227 -3.5051961 0 291953 -3.5051961 -3.5051961 -0.00074897788 0.00017071643 -0.0021034189 -0.00031423116 -3.5051961 0 Loop time of 0.880059 on 1 procs for 387 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 = -3.50498171734 -3.50519607202 -3.50519607202 Force two-norm initial, final = 0.0428061 1.79943e-07 Force max component initial, final = 0.0350511 1.55109e-07 Final line search alpha, max atom move = 1 1.55109e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71772 | 0.71772 | 0.71772 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047382 | 0.047382 | 0.047382 | 0.0 | 5.38 Output | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.08 Other | | 0.1136 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 291953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291953 -3.5032746 -3.5032746 134.70263 -32.554352 18.177809 418.48442 -3.5032746 0 292000 -3.5034422 -3.5034422 3.267549 2.844422 6.7319154 0.22630954 -3.5034422 0 292100 -3.503443 -3.503443 -0.021588923 -0.038122851 -0.039037448 0.012393529 -3.503443 0 292200 -3.503443 -3.503443 0.0003558878 0.00018636601 0.00045507164 0.00042622574 -3.503443 0 292300 -3.503443 -3.503443 -4.9904303e-07 6.0405327e-07 -1.1563004e-07 -1.9855523e-06 -3.503443 0 292308 -3.503443 -3.503443 -1.8978589e-08 -1.6930328e-07 7.4038473e-08 3.8329036e-08 -3.503443 0 Loop time of 1.50119 on 1 procs for 355 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50327458803 -3.50344295796 -3.50344295796 Force two-norm initial, final = 0.0376471 3.07001e-11 Force max component initial, final = 0.0308614 1.24916e-11 Final line search alpha, max atom move = 0.5 6.24581e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64243 | 0.64243 | 0.64243 | 0.0 | 42.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032441 | 0.032441 | 0.032441 | 0.0 | 2.16 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.10 Other | | 0.8246 | | | 54.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 292308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292308 -3.5018438 -3.5018438 113.37711 -31.504808 16.980798 354.65534 -3.5018438 0 292400 -3.5019655 -3.5019655 -0.57109858 0.95919698 -2.4669045 -0.20558825 -3.5019655 0 292500 -3.5019655 -3.5019655 -0.0053543625 0.0064947704 -0.022345776 -0.00021208162 -3.5019655 0 292600 -3.5019655 -3.5019655 -0.00012749836 -9.3065949e-05 -0.0003229163 3.3487162e-05 -3.5019655 0 292663 -3.5019655 -3.5019655 -7.8044158e-09 1.5332081e-06 -3.2699928e-07 -1.229622e-06 -3.5019655 0 Loop time of 0.682153 on 1 procs for 355 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50184375323 -3.50196551972 -3.50196551972 Force two-norm initial, final = 0.0318643 3.9504e-10 Force max component initial, final = 0.0261655 1.13164e-10 Final line search alpha, max atom move = 0.5 5.6582e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5676 | 0.5676 | 0.5676 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030304 | 0.030304 | 0.030304 | 0.0 | 4.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.07 Other | | 0.08367 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 292663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292663 -3.5006864 -3.5006864 92.281236 -26.550577 13.284973 290.10931 -3.5006864 0 292700 -3.5007673 -3.5007673 0.56126929 5.2312168 -0.28163289 -3.265776 -3.5007673 0 292800 -3.5007683 -3.5007683 0.016914967 0.016889927 0.0092733328 0.024581642 -3.5007683 0 292900 -3.5007683 -3.5007683 0.00032434767 0.00017445142 0.00041440374 0.00038418786 -3.5007683 0 293000 -3.5007683 -3.5007683 1.7542126e-06 4.0344484e-06 1.2924078e-06 -6.4218274e-08 -3.5007683 0 293018 -3.5007683 -3.5007683 -5.4087275e-09 -2.5716569e-10 -3.7574926e-08 2.1605909e-08 -3.5007683 0 Loop time of 0.781801 on 1 procs for 355 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50068641917 -3.50076829854 -3.50076829854 Force two-norm initial, final = 0.0259657 1.36638e-11 Force max component initial, final = 0.0214115 3.47445e-12 Final line search alpha, max atom move = 0.5 1.73722e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64314 | 0.64314 | 0.64314 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038922 | 0.038922 | 0.038922 | 0.0 | 4.98 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.04 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.08 Other | | 0.09881 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 293018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293018 -3.4997979 -3.4997979 71.025205 -20.625727 10.3379 223.36344 -3.4997979 0 293100 -3.4998469 -3.4998469 -0.14058276 -0.72160169 0.13246392 0.16738949 -3.4998469 0 293200 -3.4998469 -3.4998469 0.020478892 0.1883086 -0.019501354 -0.10737057 -3.4998469 0 293300 -3.4998469 -3.4998469 0.00019051974 0.0005037005 -0.0014449247 0.0015127834 -3.4998469 0 293380 -3.4998469 -3.4998469 -2.3254199e-08 -4.7331352e-07 1.661924e-07 2.3735852e-07 -3.4998469 0 Loop time of 0.731391 on 1 procs for 362 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49979788506 -3.49984694085 -3.49984694085 Force two-norm initial, final = 0.0199507 5.75823e-09 Force max component initial, final = 0.0164905 1.38031e-09 Final line search alpha, max atom move = 0.5 6.90156e-10 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60932 | 0.60932 | 0.60932 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033085 | 0.033085 | 0.033085 | 0.0 | 4.52 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.08832 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 293380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293380 -3.499171 -3.499171 48.058428 -19.057077 6.4714931 156.76087 -3.499171 0 293400 -3.4991943 -3.4991943 -6.5802024 1.9382401 -14.088251 -7.5905968 -3.4991943 0 293500 -3.4991956 -3.4991956 -0.16159107 -0.12531311 -0.37056595 0.011105841 -3.4991956 0 293600 -3.4991956 -3.4991956 -3.9222046e-05 -0.00016179588 -0.00013976898 0.00018389873 -3.4991956 0 293700 -3.4991956 -3.4991956 -3.3610963e-06 -3.6737048e-06 5.1833789e-07 -6.927922e-06 -3.4991956 0 293736 -3.4991956 -3.4991956 8.5935449e-09 2.0117365e-08 1.5402105e-08 -9.7388357e-09 -3.4991956 0 Loop time of 0.762046 on 1 procs for 356 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49917098958 -3.49919557713 -3.49919557713 Force two-norm initial, final = 0.0140178 3.37682e-11 Force max component initial, final = 0.0115762 5.70563e-12 Final line search alpha, max atom move = 0.5 2.85282e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62637 | 0.62637 | 0.62637 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041536 | 0.041536 | 0.041536 | 0.0 | 5.45 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.09332 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 293736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293736 -3.4987984 -3.4987984 31.238154 -6.8706894 5.0743679 95.510782 -3.4987984 0 293800 -3.4988074 -3.4988074 0.02056065 -0.34541408 1.2074314 -0.80033533 -3.4988074 0 293900 -3.4988074 -3.4988074 -0.00020092707 0.0014170617 0.0019402862 -0.0039601291 -3.4988074 0 294000 -3.4988074 -3.4988074 -7.4686653e-06 7.6360302e-06 -7.4871773e-06 -2.2554849e-05 -3.4988074 0 294100 -3.4988074 -3.4988074 -5.2513296e-09 -6.9463508e-10 -1.5049931e-09 -1.3554361e-08 -3.4988074 0 294117 -3.4988074 -3.4988074 2.71344e-08 1.9226393e-08 2.8450061e-08 3.3726745e-08 -3.4988074 0 Loop time of 0.749645 on 1 procs for 381 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 = -3.4987984083 -3.49880739532 -3.49880739532 Force two-norm initial, final = 0.00844843 4.21779e-12 Force max component initial, final = 0.00705431 2.49103e-12 Final line search alpha, max atom move = 1 2.49103e-12 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62108 | 0.62108 | 0.62108 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 5.01 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.09029 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 294117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294117 -3.498678 -3.498678 8.8733568 -3.5757768 1.0947972 29.10105 -3.498678 0 294200 -3.498679 -3.498679 0.05286314 0.057136057 -0.03771451 0.13916787 -3.498679 0 294300 -3.498679 -3.498679 -0.0031044419 -0.013093642 -0.0012315117 0.005011828 -3.498679 0 294350 -3.498679 -3.498679 0.00049955657 0.0012425477 0.0003569326 -0.00010081063 -3.498679 0 Loop time of 0.472996 on 1 procs for 233 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 = -3.49867803507 -3.49867897659 -3.49867897659 Force two-norm initial, final = 0.0026389 1.42018e-07 Force max component initial, final = 0.00214961 9.17867e-08 Final line search alpha, max atom move = 1 9.17867e-08 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39809 | 0.39809 | 0.39809 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 4.42 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.08 Other | | 0.05355 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 294350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294350 -3.4988076 -3.4988076 -9.0533785 3.7616265 -1.3710241 -29.550738 -3.4988076 0 294400 -3.4988086 -3.4988086 0.046148317 0.93205115 0.35557587 -1.1491821 -3.4988086 0 294500 -3.4988086 -3.4988086 0.014227948 0.0040507101 0.015264268 0.023368866 -3.4988086 0 294600 -3.4988086 -3.4988086 -0.00017393797 -0.0001908015 -0.00023015548 -0.00010085692 -3.4988086 0 294700 -3.4988086 -3.4988086 8.0159594e-07 8.8104185e-06 1.891161e-06 -8.2967917e-06 -3.4988086 0 294705 -3.4988086 -3.4988086 6.2036627e-08 4.3844663e-07 -4.9162281e-07 2.3928605e-07 -3.4988086 0 Loop time of 0.716438 on 1 procs for 355 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49880764428 -3.49880857101 -3.49880857101 Force two-norm initial, final = 0.00264437 2.42866e-10 Force max component initial, final = 0.0021829 4.9448e-11 Final line search alpha, max atom move = 0.5 2.4724e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59795 | 0.59795 | 0.59795 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03323 | 0.03323 | 0.03323 | 0.0 | 4.64 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.08 Other | | 0.08453 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 294705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294705 -3.4991887 -3.4991887 -27.298437 9.9049194 -3.1862357 -88.613995 -3.4991887 0 294800 -3.4991971 -3.4991971 -0.13311115 -0.04833886 -0.11046936 -0.24052521 -3.4991971 0 294900 -3.4991971 -3.4991971 -0.00013344422 -9.6255814e-05 -9.3860097e-05 -0.00021021676 -3.4991971 0 295000 -3.4991971 -3.4991971 -4.6731522e-07 -3.384007e-07 -8.1778994e-07 -2.4575503e-07 -3.4991971 0 295100 -3.4991971 -3.4991971 -1.0807739e-09 1.4410834e-11 -1.1246368e-09 -2.1320957e-09 -3.4991971 0 295106 -3.4991971 -3.4991971 3.0775286e-10 3.455306e-09 2.0121553e-09 -4.5442027e-09 -3.4991971 0 Loop time of 0.797193 on 1 procs for 401 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 = -3.49918871017 -3.49919713571 -3.49919713571 Force two-norm initial, final = 0.00790374 5.07131e-13 Force max component initial, final = 0.00654565 3.35667e-13 Final line search alpha, max atom move = 1 3.35667e-13 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66213 | 0.66213 | 0.66213 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 4.83 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.09572 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 295106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295106 -3.4998246 -3.4998246 -45.561106 16.077177 -6.1509556 -146.60954 -3.4998246 0 295200 -3.499848 -3.499848 -0.033500785 -0.13849009 -0.16861272 0.20660045 -3.499848 0 295300 -3.499848 -3.499848 -0.0020305627 6.0335101e-06 -0.0042787301 -0.0018189914 -3.499848 0 295400 -3.499848 -3.499848 -1.5510793e-06 -1.590975e-05 1.5561228e-05 -4.3047165e-06 -3.499848 0 295461 -3.499848 -3.499848 -6.7779066e-09 -2.4054161e-09 -9.0727337e-08 7.2799033e-08 -3.499848 0 Loop time of 0.709688 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49982460635 -3.49984802368 -3.49984802368 Force two-norm initial, final = 0.0130707 4.46978e-11 Force max component initial, final = 0.0108285 7.88888e-12 Final line search alpha, max atom move = 0.5 3.94444e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59115 | 0.59115 | 0.59115 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031283 | 0.031283 | 0.031283 | 0.0 | 4.41 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.07 Other | | 0.08665 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 295461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295461 -3.5007218 -3.5007218 -64.688159 18.107285 -9.2690693 -202.90269 -3.5007218 0 295500 -3.5007671 -3.5007671 8.3351175 8.0489148 9.7591849 7.197253 -3.5007671 0 295600 -3.5007676 -3.5007676 -0.0098140582 0.0044081716 -0.0059716656 -0.027878681 -3.5007676 0 295700 -3.5007676 -3.5007676 -0.00018943745 0.00021454835 -0.00032394456 -0.00045891614 -3.5007676 0 295800 -3.5007676 -3.5007676 1.3937744e-05 2.3659004e-05 1.3119575e-05 5.034652e-06 -3.5007676 0 295816 -3.5007676 -3.5007676 -9.0747888e-08 -5.6864735e-07 3.3836938e-06 -3.0872901e-06 -3.5007676 0 Loop time of 0.674792 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50072176831 -3.5007675656 -3.5007675656 Force two-norm initial, final = 0.0180887 1.08154e-09 Force max component initial, final = 0.0149837 2.49818e-10 Final line search alpha, max atom move = 0.5 1.24909e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56315 | 0.56315 | 0.56315 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030176 | 0.030176 | 0.030176 | 0.0 | 4.47 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.07 Other | | 0.08086 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 295816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295816 -3.5018874 -3.5018874 -81.931592 22.736062 -11.566258 -256.96458 -3.5018874 0 295900 -3.5019624 -3.5019624 -1.3355664 -1.2328132 -2.0230877 -0.75079817 -3.5019624 0 296000 -3.5019625 -3.5019625 0.032754095 0.056560437 0.031076162 0.010625686 -3.5019625 0 296064 -3.5019625 -3.5019625 -0.0019589117 0.0011652924 -0.0018095606 -0.005232467 -3.5019625 0 Loop time of 0.523507 on 1 procs for 248 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 = -3.50188742354 -3.50196247732 -3.50196247732 Force two-norm initial, final = 0.0229452 4.88182e-07 Force max component initial, final = 0.0189713 3.86306e-07 Final line search alpha, max atom move = 1 3.86306e-07 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44111 | 0.44111 | 0.44111 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 4.20 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.07 Other | | 0.05998 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 296064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296064 -3.5033263 -3.5033263 -100.51728 24.490553 -16.074916 -309.96746 -3.5033263 0 296100 -3.5034355 -3.5034355 22.599062 3.647981 30.845632 33.303575 -3.5034355 0 296200 -3.5034373 -3.5034373 0.005298803 -0.030493809 0.026539826 0.019850392 -3.5034373 0 296300 -3.5034373 -3.5034373 0.00016816271 -0.00066136195 -0.00029595482 0.0014618049 -3.5034373 0 296400 -3.5034373 -3.5034373 1.5163088e-05 -2.9209865e-06 6.9936524e-06 4.1416598e-05 -3.5034373 0 296500 -3.5034373 -3.5034373 -3.5815576e-08 -2.9558407e-08 -1.2264743e-07 4.4759109e-08 -3.5034373 0 296509 -3.5034373 -3.5034373 3.4729548e-08 -3.2929499e-08 1.9118549e-07 -5.4067349e-08 -3.5034373 0 Loop time of 0.937619 on 1 procs for 445 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 = -3.50332631598 -3.50343725285 -3.50343725285 Force two-norm initial, final = 0.0276866 1.5086e-11 Force max component initial, final = 0.0228773 1.41058e-11 Final line search alpha, max atom move = 1 1.41058e-11 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77497 | 0.77497 | 0.77497 | 0.0 | 82.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053113 | 0.053113 | 0.053113 | 0.0 | 5.66 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.1087 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 296509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296509 -3.5050377 -3.5050377 -115.70499 25.145441 -16.983565 -355.27684 -3.5050377 0 296600 -3.5051882 -3.5051882 -0.88886165 -2.5186393 0.31659823 -0.46454384 -3.5051882 0 296700 -3.5051883 -3.5051883 -0.021128139 -0.01929458 -0.0143608 -0.029729037 -3.5051883 0 296744 -3.5051883 -3.5051883 -0.01001817 -0.01427103 0.00029597831 -0.016079458 -3.5051883 0 Loop time of 0.459544 on 1 procs for 235 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50503773248 -3.50518827592 -3.50518827592 Force two-norm initial, final = 0.0318367 1.60712e-06 Force max component initial, final = 0.0262114 1.18632e-06 Final line search alpha, max atom move = 1 1.18632e-06 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38285 | 0.38285 | 0.38285 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 4.70 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.08 Other | | 0.05468 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 296744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296744 -3.5070007 -3.5070007 -129.04342 24.718869 -16.470063 -395.37906 -3.5070007 0 296800 -3.5071887 -3.5071887 -1.6623853 -3.6459173 0.4963732 -1.8376118 -3.5071887 0 296900 -3.507189 -3.507189 -0.18747628 -0.022528887 -0.27670963 -0.2631903 -3.507189 0 297000 -3.507189 -3.507189 -0.0010176687 -0.0011343001 -0.0014791289 -0.00043957706 -3.507189 0 297100 -3.507189 -3.507189 -9.3125193e-06 -2.7907073e-05 4.5003127e-05 -4.5033613e-05 -3.507189 0 297200 -3.507189 -3.507189 9.3542685e-08 -2.0369291e-09 -6.9076407e-08 3.5174139e-07 -3.507189 0 297268 -3.507189 -3.507189 -4.3041387e-09 1.625063e-08 -1.3102754e-08 -1.6060292e-08 -3.507189 0 Loop time of 1.02863 on 1 procs for 524 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 = -3.50700065563 -3.50718903608 -3.50718903608 Force two-norm initial, final = 0.0354704 2.02724e-12 Force max component initial, final = 0.0291574 1.19773e-12 Final line search alpha, max atom move = 1 1.19773e-12 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85851 | 0.85851 | 0.85851 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042853 | 0.042853 | 0.042853 | 0.0 | 4.17 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.1264 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 297268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297268 -3.50916 -3.50916 -136.99498 21.08003 -16.289667 -415.77531 -3.50916 0 297300 -3.5093678 -3.5093678 13.8842 15.099622 12.527779 14.025199 -3.5093678 0 297400 -3.5093754 -3.5093754 0.011150571 -0.35725098 -0.085791824 0.47649452 -3.5093754 0 297500 -3.5093754 -3.5093754 -0.010026014 -0.0082285595 -0.011261014 -0.010588469 -3.5093754 0 297600 -3.5093754 -3.5093754 -6.6071277e-06 -0.00083814368 -0.00068006077 0.0014983831 -3.5093754 0 297623 -3.5093754 -3.5093754 1.6585513e-05 0.00015620385 -9.2388277e-05 -1.405904e-05 -3.5093754 0 Loop time of 0.70948 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50916000931 -3.50937538489 -3.50937538489 Force two-norm initial, final = 0.0375244 2.62042e-08 Force max component initial, final = 0.0306469 1.15069e-08 Final line search alpha, max atom move = 0.5 5.75345e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58984 | 0.58984 | 0.58984 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032932 | 0.032932 | 0.032932 | 0.0 | 4.64 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.08602 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 297623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297623 -3.5113976 -3.5113976 -141.25685 11.043413 -15.095927 -419.71804 -3.5113976 0 297700 -3.5116187 -3.5116187 2.4829546 -4.5218089 2.7887995 9.1818732 -3.5116187 0 297800 -3.5116188 -3.5116188 0.0067324204 0.0058506772 0.020144531 -0.0057979466 -3.5116188 0 297834 -3.5116188 -3.5116188 -0.00014236172 -0.00066027118 0.00014029907 9.2886949e-05 -3.5116188 0 Loop time of 0.589265 on 1 procs for 211 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51139764006 -3.51161876857 -3.51161876857 Force two-norm initial, final = 0.0379208 1.25102e-07 Force max component initial, final = 0.0309224 4.86152e-08 Final line search alpha, max atom move = 0.5 2.43076e-08 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47999 | 0.47999 | 0.47999 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037034 | 0.037034 | 0.037034 | 0.0 | 6.28 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Other | | 0.07172 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 297834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297834 -3.5135199 -3.5135199 -128.32305 2.1604168 -5.8100011 -381.31956 -3.5135199 0 297900 -3.5137065 -3.5137065 -3.1581781 -9.3236758 7.8301161 -7.9809747 -3.5137065 0 298000 -3.5137067 -3.5137067 0.0025491564 0.037034204 -0.00037592866 -0.029010806 -3.5137067 0 298073 -3.5137067 -3.5137067 -0.0054633328 -0.010962675 -0.0035405108 -0.0018868129 -3.5137067 0 Loop time of 0.59485 on 1 procs for 239 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51351985909 -3.51370670443 -3.51370670443 Force two-norm initial, final = 0.0346749 9.39134e-07 Force max component initial, final = 0.0280797 8.06823e-07 Final line search alpha, max atom move = 1 8.06823e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48386 | 0.48386 | 0.48386 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 3.64 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.06 Other | | 0.08896 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 298073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298073 -3.5152332 -3.5152332 -101.37736 -11.23131 5.1354146 -298.0362 -3.5152332 0 298100 -3.5153415 -3.5153415 -10.361521 -16.207785 1.8612812 -16.738058 -3.5153415 0 298200 -3.5153467 -3.5153467 -0.43032046 -0.77907375 0.098822814 -0.61071045 -3.5153467 0 298300 -3.5153467 -3.5153467 -0.0041518932 -0.0078383863 0.0014673904 -0.0060846836 -3.5153467 0 298317 -3.5153467 -3.5153467 0.00094128088 0.0001492895 -0.0013039704 0.0039785236 -3.5153467 0 Loop time of 0.501738 on 1 procs for 244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51523316621 -3.51534665789 -3.51534665789 Force two-norm initial, final = 0.0272477 4.7549e-07 Force max component initial, final = 0.0219374 2.92867e-07 Final line search alpha, max atom move = 1 2.92867e-07 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41496 | 0.41496 | 0.41496 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 4.92 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.0615 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 298317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298317 -3.5162008 -3.5162008 -58.102882 -27.694746 17.968262 -164.58216 -3.5162008 0 298400 -3.5162342 -3.5162342 0.40652553 -0.13647618 0.29742631 1.0586265 -3.5162342 0 298500 -3.5162342 -3.5162342 0.12520666 0.059199845 0.029427767 0.28699238 -3.5162342 0 298600 -3.5162342 -3.5162342 0.0087599127 0.010818486 0.0029357736 0.012525478 -3.5162342 0 298673 -3.5162342 -3.5162342 -1.9230378e-08 -2.7021874e-06 -6.3479664e-06 8.9924627e-06 -3.5162342 0 Loop time of 0.828262 on 1 procs for 356 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51620077273 -3.51623421323 -3.51623421323 Force two-norm initial, final = 0.0152478 2.91276e-08 Force max component initial, final = 0.0121104 7.87868e-09 Final line search alpha, max atom move = 0.5 3.93934e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6954 | 0.6954 | 0.6954 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048741 | 0.048741 | 0.048741 | 0.0 | 5.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.08344 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 298673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298673 -3.5162077 -3.5162077 -0.089385789 -41.445336 34.983975 6.1932038 -3.5162077 0 298700 -3.516208 -3.516208 0.17965375 0.25090343 -0.092926936 0.38098475 -3.516208 0 298800 -3.516208 -3.516208 0.0002824194 0.00021037424 -3.8939587e-05 0.00067582356 -3.516208 0 298900 -3.516208 -3.516208 9.983392e-07 1.8943359e-07 1.2515162e-06 1.5540678e-06 -3.516208 0 298994 -3.516208 -3.516208 -4.8009142e-10 -2.5317264e-09 5.7937266e-10 5.1207946e-10 -3.516208 0 Loop time of 0.612623 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51620769271 -3.51620796699 -3.51620796699 Force two-norm initial, final = 0.00403256 2.06975e-13 Force max component initial, final = 0.00304914 1.86275e-13 Final line search alpha, max atom move = 1 1.86275e-13 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51013 | 0.51013 | 0.51013 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 4.75 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.08 Other | | 0.07284 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 298994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298994 -3.5153132 -3.5153132 56.695558 -54.272508 51.563592 172.79559 -3.5153132 0 299000 -3.5153386 -3.5153386 5.6524218 28.672211 -41.086513 29.371567 -3.5153386 0 299100 -3.5153478 -3.5153478 -0.093957587 0.15356777 0.035833339 -0.47127387 -3.5153478 0 299200 -3.5153478 -3.5153478 -0.02505568 -0.022460985 -0.028356259 -0.024349796 -3.5153478 0 299300 -3.5153478 -3.5153478 -4.7739909e-05 -8.7871802e-05 -0.00039322073 0.00033787281 -3.5153478 0 299400 -3.5153478 -3.5153478 2.0746192e-05 4.9016699e-05 3.5201533e-05 -2.1979657e-05 -3.5153478 0 299500 -3.5153478 -3.5153478 7.1519227e-09 1.2745656e-08 1.2398227e-08 -3.6881145e-09 -3.5153478 0 299567 -3.5153478 -3.5153478 1.5891555e-09 1.9371158e-09 1.3834818e-09 1.4468688e-09 -3.5153478 0 Loop time of 1.15047 on 1 procs for 573 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 = -3.51531322519 -3.51534778892 -3.51534778892 Force two-norm initial, final = 0.016804 2.55644e-13 Force max component initial, final = 0.0127126 1.42559e-13 Final line search alpha, max atom move = 1 1.42559e-13 Iterations, force evaluations = 573 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94884 | 0.94884 | 0.94884 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052171 | 0.052171 | 0.052171 | 0.0 | 4.53 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.08 Other | | 0.1483 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 299567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299567 -3.5138177 -3.5138177 101.93469 -56.250827 60.979281 301.07561 -3.5138177 0 299600 -3.513913 -3.513913 -7.5817728 -11.506293 4.7922967 -16.031322 -3.513913 0 299700 -3.5139151 -3.5139151 -0.0034106226 0.0094502215 -0.007420592 -0.012261497 -3.5139151 0 299800 -3.5139151 -3.5139151 0.0016402932 0.0092488579 0.0048710608 -0.0091990392 -3.5139151 0 299900 -3.5139151 -3.5139151 -0.0014622242 -0.0013697447 -0.0022428352 -0.00077409271 -3.5139151 0 299929 -3.5139151 -3.5139151 1.8496984e-06 3.876559e-06 5.3507132e-05 -5.1834596e-05 -3.5139151 0 Loop time of 0.779689 on 1 procs for 362 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5138176562 -3.51391508487 -3.51391508487 Force two-norm initial, final = 0.0281381 1.86324e-08 Force max component initial, final = 0.0221537 3.93789e-09 Final line search alpha, max atom move = 0.5 1.96895e-09 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66184 | 0.66184 | 0.66184 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 4.34 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.08 Other | | 0.08327 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 299929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299929 -3.5120774 -3.5120774 122.65553 -58.417774 62.304506 364.07986 -3.5120774 0 300000 -3.5122149 -3.5122149 -0.50101429 -0.0036872177 0.13957684 -1.6389325 -3.5122149 0 300100 -3.5122156 -3.5122156 0.0055448294 -0.08817556 0.055079628 0.04973042 -3.5122156 0 300200 -3.5122156 -3.5122156 0.00010211617 -0.00036811226 4.5126597e-05 0.00062933416 -3.5122156 0 300232 -3.5122156 -3.5122156 -1.6048377e-05 -0.00026220338 8.7345375e-05 0.00012671287 -3.5122156 0 Loop time of 0.576359 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51207741962 -3.51221559836 -3.51221559836 Force two-norm initial, final = 0.0337903 3.72919e-08 Force max component initial, final = 0.0267973 1.93086e-08 Final line search alpha, max atom move = 0.5 9.6543e-09 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48288 | 0.48288 | 0.48288 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 4.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.06 Other | | 0.06843 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 300232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300232 -3.510341 -3.510341 127.33111 -54.160103 58.479008 377.67442 -3.510341 0 300300 -3.5104864 -3.5104864 0.54465891 0.45503343 -0.04063526 1.2195785 -3.5104864 0 300400 -3.5104865 -3.5104865 -0.31833484 -0.3751886 -0.28297472 -0.29684118 -3.5104865 0 300500 -3.5104865 -3.5104865 -0.0037543189 0.0007801851 -0.003055517 -0.0089876249 -3.5104865 0 300584 -3.5104865 -3.5104865 9.2270588e-05 -0.00066358407 -0.0017010123 0.0026414081 -3.5104865 0 Loop time of 1.12371 on 1 procs for 352 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51034099038 -3.51048654077 -3.51048654077 Force two-norm initial, final = 0.0348145 2.41671e-07 Force max component initial, final = 0.0278075 1.94472e-07 Final line search alpha, max atom move = 1 1.94472e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87269 | 0.87269 | 0.87269 | 0.0 | 77.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059993 | 0.059993 | 0.059993 | 0.0 | 5.34 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.1903 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 300584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300584 -3.5087594 -3.5087594 119.14168 -49.377633 50.870244 355.93244 -3.5087594 0 300600 -3.5088741 -3.5088741 -10.724789 -77.652907 -23.983012 69.461553 -3.5088741 0 300700 -3.5088863 -3.5088863 0.3358581 0.64500577 0.1810842 0.18148435 -3.5088863 0 300800 -3.5088863 -3.5088863 0.0065727589 0.0042820127 0.0061073476 0.0093289165 -3.5088863 0 300894 -3.5088863 -3.5088863 0.00012701961 8.2732551e-05 -9.5004964e-05 0.00039333124 -3.5088863 0 Loop time of 0.687545 on 1 procs for 310 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 = -3.50875939154 -3.50888632954 -3.50888632954 Force two-norm initial, final = 0.0326099 3.41357e-08 Force max component initial, final = 0.0262164 2.89699e-08 Final line search alpha, max atom move = 1 2.89699e-08 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55102 | 0.55102 | 0.55102 | 0.0 | 80.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041378 | 0.041378 | 0.041378 | 0.0 | 6.02 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.05 Other | | 0.09469 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 300894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300894 -3.5074027 -3.5074027 103.12052 -42.270453 42.617264 309.01474 -3.5074027 0 300900 -3.5074728 -3.5074728 45.178072 38.279442 21.290466 75.96431 -3.5074728 0 301000 -3.5074991 -3.5074991 0.42002955 1.1440316 -0.037143236 0.15320029 -3.5074991 0 301100 -3.5074991 -3.5074991 -0.00061184159 -0.0073150519 0.0098595469 -0.0043800197 -3.5074991 0 301200 -3.5074991 -3.5074991 -0.00026307203 -8.5801339e-05 -0.00036776593 -0.00033564883 -3.5074991 0 301255 -3.5074991 -3.5074991 7.8332016e-10 -4.0485376e-08 6.7135048e-08 -2.4299711e-08 -3.5074991 0 Loop time of 0.68888 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50740270479 -3.50749911959 -3.50749911959 Force two-norm initial, final = 0.028255 1.75015e-10 Force max component initial, final = 0.0227687 3.85656e-11 Final line search alpha, max atom move = 0.5 1.92828e-11 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57317 | 0.57317 | 0.57317 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 4.80 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.08 Other | | 0.08188 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 301255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301255 -3.5063058 -3.5063058 84.198607 -33.51439 33.715744 252.39447 -3.5063058 0 301300 -3.5063701 -3.5063701 0.92276319 -1.1762011 4.928985 -0.98449435 -3.5063701 0 301400 -3.5063704 -3.5063704 0.04461478 0.021271847 0.098833962 0.013738532 -3.5063704 0 301500 -3.5063704 -3.5063704 0.00053922021 0.00056641495 0.00045794326 0.00059330243 -3.5063704 0 301578 -3.5063704 -3.5063704 2.1606105e-06 -4.2686544e-07 2.8798382e-06 4.0288587e-06 -3.5063704 0 Loop time of 0.880807 on 1 procs for 323 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50630584344 -3.50637044801 -3.50637044801 Force two-norm initial, final = 0.0230042 6.31702e-10 Force max component initial, final = 0.0186027 2.96943e-10 Final line search alpha, max atom move = 1 2.96943e-10 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74088 | 0.74088 | 0.74088 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 3.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.1119 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 301578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301578 -3.5054802 -3.5054802 63.021947 -25.942677 24.683712 190.32481 -3.5054802 0 301600 -3.5055157 -3.5055157 -1.2320738 -5.8348535 -7.0052572 9.1438893 -3.5055157 0 301700 -3.5055174 -3.5055174 -0.24733818 -0.26449896 -0.24436689 -0.23314869 -3.5055174 0 301800 -3.5055174 -3.5055174 -0.0057947366 -0.0022731831 -0.0005622486 -0.014548778 -3.5055174 0 301900 -3.5055174 -3.5055174 7.6051557e-05 0.00053176796 0.00034719536 -0.00065080865 -3.5055174 0 301934 -3.5055174 -3.5055174 1.7180081e-07 2.318879e-06 -2.2072537e-06 4.0377718e-07 -3.5055174 0 Loop time of 0.699052 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50548016513 -3.50551736558 -3.50551736558 Force two-norm initial, final = 0.0173115 1.43906e-08 Force max component initial, final = 0.0140316 2.81126e-09 Final line search alpha, max atom move = 0.5 1.40563e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58325 | 0.58325 | 0.58325 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030379 | 0.030379 | 0.030379 | 0.0 | 4.35 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.06 Other | | 0.08481 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 301934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301934 -3.5049323 -3.5049323 40.582325 -19.832964 15.78715 125.79279 -3.5049323 0 302000 -3.5049488 -3.5049488 0.069709237 -0.20771946 -0.012074398 0.42892157 -3.5049488 0 302100 -3.5049488 -3.5049488 0.0034136352 0.0081436701 0.002250696 -0.00015346057 -3.5049488 0 302200 -3.5049488 -3.5049488 -8.0445548e-05 -3.9816541e-05 -0.00029264192 9.1121815e-05 -3.5049488 0 302247 -3.5049488 -3.5049488 -8.2706305e-06 -1.1678979e-05 -2.2092244e-06 -1.0923688e-05 -3.5049488 0 Loop time of 0.603401 on 1 procs for 313 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 = -3.50493234201 -3.50494882232 -3.50494882232 Force two-norm initial, final = 0.0114568 1.21359e-09 Force max component initial, final = 0.00927592 8.61339e-10 Final line search alpha, max atom move = 1 8.61339e-10 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50107 | 0.50107 | 0.50107 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 5.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.07141 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 302247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302247 -3.5046622 -3.5046622 21.3974 -7.4701135 7.8595799 63.802732 -3.5046622 0 302300 -3.5046664 -3.5046664 -0.036803747 -0.070480871 -0.24306965 0.20313928 -3.5046664 0 302400 -3.5046664 -3.5046664 0.0083222197 0.0073458567 0.011363032 0.0062577707 -3.5046664 0 302500 -3.5046664 -3.5046664 -4.7281363e-07 -1.5832427e-06 1.9483526e-05 -1.9318724e-05 -3.5046664 0 302600 -3.5046664 -3.5046664 3.8002017e-09 3.0346658e-08 -7.1678526e-08 5.2732473e-08 -3.5046664 0 302602 -3.5046664 -3.5046664 -2.6605338e-10 -4.1137039e-09 8.3205596e-09 -5.0050159e-09 -3.5046664 0 Loop time of 0.727903 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50466216015 -3.50466640126 -3.50466640126 Force two-norm initial, final = 0.00574378 2.65468e-12 Force max component initial, final = 0.00470543 6.1368e-13 Final line search alpha, max atom move = 0.5 3.0684e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60349 | 0.60349 | 0.60349 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03541 | 0.03541 | 0.03541 | 0.0 | 4.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.08821 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 302602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302602 -3.5046698 -3.5046698 -0.86361094 -0.89287829 -0.33072493 -1.3672296 -3.5046698 0 302700 -3.5046698 -3.5046698 -4.9586744e-05 -2.9750486e-05 -6.5246257e-05 -5.376349e-05 -3.5046698 0 302709 -3.5046698 -3.5046698 -7.2236354e-05 -5.8441138e-05 -0.00014523859 -1.3029331e-05 -3.5046698 0 Loop time of 0.204545 on 1 procs for 107 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50466978866 -3.50466978923 -3.50466978923 Force two-norm initial, final = 0.000124159 1.30941e-08 Force max component initial, final = 0.00010084 1.07121e-08 Final line search alpha, max atom move = 1 1.07121e-08 Iterations, force evaluations = 107 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16994 | 0.16994 | 0.16994 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098832 | 0.0098832 | 0.0098832 | 0.0 | 4.83 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.08 Other | | 0.02452 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 302709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302709 -3.5049548 -3.5049548 -21.043705 10.451037 -8.2696466 -65.312505 -3.5049548 0 302800 -3.504959 -3.504959 -0.50923324 -0.94892206 -0.79270573 0.21392805 -3.504959 0 302900 -3.504959 -3.504959 -0.056426466 -0.03384574 -0.14869939 0.013265729 -3.504959 0 303000 -3.504959 -3.504959 -0.0069286636 -0.0039869338 -0.0076905727 -0.0091084843 -3.504959 0 303100 -3.504959 -3.504959 -0.00011530732 1.9218282e-05 -0.00016171593 -0.00020342432 -3.504959 0 303164 -3.504959 -3.504959 4.69905e-06 1.0959466e-05 -1.9908155e-06 5.1284998e-06 -3.504959 0 Loop time of 0.972107 on 1 procs for 455 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 = -3.50495480914 -3.5049590491 -3.5049590491 Force two-norm initial, final = 0.00582152 1.02302e-09 Force max component initial, final = 0.00481711 8.08246e-10 Final line search alpha, max atom move = 1 8.08246e-10 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80491 | 0.80491 | 0.80491 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04428 | 0.04428 | 0.04428 | 0.0 | 4.56 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.08 Other | | 0.122 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 303164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303164 -3.5055175 -3.5055175 -38.660488 19.069015 -15.140539 -119.90994 -3.5055175 0 303200 -3.5055332 -3.5055332 -1.8669199 0.40675959 1.5728125 -7.5803317 -3.5055332 0 303300 -3.5055335 -3.5055335 -0.0074940402 0.010231828 -0.011349366 -0.021364582 -3.5055335 0 303400 -3.5055335 -3.5055335 -4.0040382e-05 -4.7134145e-05 1.0325727e-05 -8.3312728e-05 -3.5055335 0 303500 -3.5055335 -3.5055335 -1.1409751e-07 -1.0723318e-08 -2.1635047e-09 -3.2940571e-07 -3.5055335 0 303571 -3.5055335 -3.5055335 1.5812067e-08 -7.7414622e-08 1.4556251e-07 -2.0711691e-08 -3.5055335 0 Loop time of 0.809575 on 1 procs for 407 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 = -3.50551748637 -3.50553346298 -3.50553346298 Force two-norm initial, final = 0.0109037 1.23781e-11 Force max component initial, final = 0.00884329 1.07338e-11 Final line search alpha, max atom move = 1 1.07338e-11 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67423 | 0.67423 | 0.67423 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 4.72 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.09625 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 303571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303571 -3.5063551 -3.5063551 -58.489544 23.657615 -22.535155 -176.59109 -3.5063551 0 303600 -3.5063894 -3.5063894 2.9200719 24.25932 -16.483296 0.98419166 -3.5063894 0 303700 -3.5063903 -3.5063903 0.22400671 0.56463 0.16715628 -0.059766127 -3.5063903 0 303775 -3.5063903 -3.5063903 -0.00058924077 -0.0056908325 0.00252231 0.0014008002 -3.5063903 0 Loop time of 0.422451 on 1 procs for 204 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 = -3.50635506569 -3.50639032435 -3.50639032435 Force two-norm initial, final = 0.0160257 4.75809e-07 Force max component initial, final = 0.0130217 4.19541e-07 Final line search alpha, max atom move = 1 4.19541e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35224 | 0.35224 | 0.35224 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 4.72 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.08 Other | | 0.04984 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 303775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303775 -3.5074637 -3.5074637 -75.980006 28.711483 -29.147715 -227.50379 -3.5074637 0 303800 -3.5075214 -3.5075214 0.3485464 2.987283 -0.96611244 -0.97553134 -3.5075214 0 303900 -3.507524 -3.507524 -0.089152525 -0.083198261 -0.19296912 0.0087098067 -3.507524 0 303962 -3.507524 -3.507524 -0.00083212202 -0.0030739 -0.00045430107 0.001031835 -3.507524 0 Loop time of 0.378326 on 1 procs for 187 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 = -3.50746372504 -3.50752395177 -3.50752395177 Force two-norm initial, final = 0.0206982 2.93429e-07 Force max component initial, final = 0.0167726 2.26552e-07 Final line search alpha, max atom move = 1 2.26552e-07 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31555 | 0.31555 | 0.31555 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 4.42 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.07 Other | | 0.04568 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 303962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303962 -3.5088268 -3.5088268 -90.705986 37.123205 -35.717827 -273.52334 -3.5088268 0 304000 -3.5089137 -3.5089137 4.4633431 8.654977 -15.493038 20.228091 -3.5089137 0 304100 -3.5089154 -3.5089154 -0.48911227 -0.90584369 -0.73276531 0.17127219 -3.5089154 0 304200 -3.5089154 -3.5089154 -0.0023579383 -0.0051338812 -0.001482247 -0.00045768679 -3.5089154 0 304257 -3.5089154 -3.5089154 0.001633875 0.0025198385 0.00092271849 0.0014590679 -3.5089154 0 Loop time of 0.645672 on 1 procs for 295 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50882683444 -3.5089153594 -3.5089153594 Force two-norm initial, final = 0.0249352 2.31975e-07 Force max component initial, final = 0.02016 1.85654e-07 Final line search alpha, max atom move = 1 1.85654e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53244 | 0.53244 | 0.53244 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029479 | 0.029479 | 0.029479 | 0.0 | 4.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.0831 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 304257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304257 -3.5104047 -3.5104047 -103.18024 42.591329 -43.39825 -308.73379 -3.5104047 0 304300 -3.5105178 -3.5105178 -9.4067323 8.6761536 -20.20033 -16.696021 -3.5105178 0 304400 -3.5105198 -3.5105198 -0.33995076 -0.37305637 0.046257718 -0.69305362 -3.5105198 0 304500 -3.5105199 -3.5105199 -0.091640156 -0.14483292 -0.099057154 -0.031030392 -3.5105199 0 304600 -3.5105199 -3.5105199 -0.0089484655 -0.0098458251 0.00026836937 -0.017267941 -3.5105199 0 304613 -3.5105199 -3.5105199 0.00010462426 -1.9666847e-05 0.00025917641 7.4363218e-05 -3.5105199 0 Loop time of 0.756015 on 1 procs for 356 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51040471881 -3.51051985608 -3.51051985608 Force two-norm initial, final = 0.0282355 3.42328e-07 Force max component initial, final = 0.0227481 6.98688e-08 Final line search alpha, max atom move = 0.5 3.49344e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62051 | 0.62051 | 0.62051 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036268 | 0.036268 | 0.036268 | 0.0 | 4.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.09843 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 304613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304613 -3.51212 -3.51212 -111.92029 44.524339 -50.284726 -330.0005 -3.51212 0 304700 -3.512252 -3.512252 -0.7101597 -2.2106644 -0.90332311 0.98350844 -3.512252 0 304800 -3.512252 -3.512252 0.012234749 0.059127477 0.012369845 -0.034793074 -3.512252 0 304900 -3.512252 -3.512252 -0.00020038623 -0.0016030387 2.5091408e-05 0.00097678855 -3.512252 0 304968 -3.512252 -3.512252 9.6620081e-08 -5.9614538e-06 3.1795416e-06 3.0717724e-06 -3.512252 0 Loop time of 0.718547 on 1 procs for 355 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51211997654 -3.51225201063 -3.51225201063 Force two-norm initial, final = 0.0301907 2.4106e-09 Force max component initial, final = 0.0243065 4.61157e-10 Final line search alpha, max atom move = 0.5 2.30578e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59637 | 0.59637 | 0.59637 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 4.52 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.08903 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 304968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304968 -3.5138279 -3.5138279 -107.03278 48.612182 -53.186964 -316.52355 -3.5138279 0 305000 -3.5139493 -3.5139493 5.8376699 8.3123716 12.37455 -3.1739114 -3.5139493 0 305100 -3.513953 -3.513953 -0.22680547 -1.1019708 -0.38578841 0.80734281 -3.513953 0 305200 -3.513953 -3.513953 -5.4984521e-05 0.003597423 -0.0048662546 0.0011038781 -3.513953 0 305233 -3.513953 -3.513953 -5.3279028e-05 -3.6019648e-05 0.00033626283 -0.00046008026 -3.513953 0 Loop time of 0.543703 on 1 procs for 265 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 = -3.51382788445 -3.51395304051 -3.51395304051 Force two-norm initial, final = 0.0292458 5.88646e-08 Force max component initial, final = 0.0233052 3.38773e-08 Final line search alpha, max atom move = 1 3.38773e-08 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45616 | 0.45616 | 0.45616 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 4.40 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.07 Other | | 0.06306 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 305233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305233 -3.5152933 -3.5152933 -91.827792 47.624405 -53.577643 -269.53014 -3.5152933 0 305300 -3.5153827 -3.5153827 0.60121609 0.53453582 0.66519237 0.60392007 -3.5153827 0 305400 -3.5153827 -3.5153827 0.0082690727 0.0072921547 0.010799722 0.0067153419 -3.5153827 0 305500 -3.5153827 -3.5153827 1.4204079e-05 4.2502732e-06 1.43856e-05 2.3976363e-05 -3.5153827 0 305588 -3.5153827 -3.5153827 4.4007259e-10 -7.8542868e-08 1.8449549e-08 6.1413537e-08 -3.5153827 0 Loop time of 0.712764 on 1 procs for 355 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51529330623 -3.5153827316 -3.5153827316 Force two-norm initial, final = 0.0250233 3.91422e-11 Force max component initial, final = 0.0198382 8.68553e-12 Final line search alpha, max atom move = 0.5 4.34276e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59501 | 0.59501 | 0.59501 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033585 | 0.033585 | 0.033585 | 0.0 | 4.71 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.08 Other | | 0.0834 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 305588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305588 -3.5162056 -3.5162056 -55.104375 46.455251 -49.091872 -162.6765 -3.5162056 0 305600 -3.5162347 -3.5162347 -14.549872 -19.254787 -13.662114 -10.732717 -3.5162347 0 305700 -3.5162386 -3.5162386 -0.43408283 -0.3392737 -0.78731929 -0.17565551 -3.5162386 0 305800 -3.5162386 -3.5162386 0.008756717 0.002794059 -0.023034723 0.046510815 -3.5162386 0 305900 -3.5162386 -3.5162386 0.00014851559 0.00016123117 0.00022891568 5.5399911e-05 -3.5162386 0 305944 -3.5162386 -3.5162386 2.3055288e-07 -9.4230927e-07 6.4643946e-07 9.8752847e-07 -3.5162386 0 Loop time of 0.706379 on 1 procs for 356 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51620559352 -3.51623861964 -3.51623861964 Force two-norm initial, final = 0.0156734 2.60506e-09 Force max component initial, final = 0.0119701 5.51218e-10 Final line search alpha, max atom move = 0.5 2.75609e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58513 | 0.58513 | 0.58513 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034966 | 0.034966 | 0.034966 | 0.0 | 4.95 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.08543 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 305944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305944 -3.5162566 -3.5162566 -0.77376599 41.815752 -38.433723 -5.703327 -3.5162566 0 306000 -3.5162569 -3.5162569 -0.0037086537 -0.02254035 0.012174364 -0.00075997489 -3.5162569 0 306100 -3.5162569 -3.5162569 -4.4296563e-07 -4.5891884e-07 -1.0192023e-06 1.492243e-07 -3.5162569 0 306190 -3.5162569 -3.5162569 1.2313696e-09 1.2743067e-09 9.665129e-10 1.4532891e-09 -3.5162569 0 Loop time of 0.455135 on 1 procs for 246 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5162566487 -3.51625694583 -3.51625694583 Force two-norm initial, final = 0.00421395 1.94093e-13 Force max component initial, final = 0.00307638 1.06919e-13 Final line search alpha, max atom move = 1 1.06919e-13 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37993 | 0.37993 | 0.37993 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 4.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.06 Other | | 0.05512 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 306190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306190 -3.5153255 -3.5153255 62.711908 30.13442 -19.486961 177.48826 -3.5153255 0 306200 -3.515355 -3.515355 -16.356448 -1.2450873 -41.004874 -6.8193839 -3.515355 0 306300 -3.5153611 -3.5153611 -0.010360773 -0.055244217 -0.0030288961 0.027190793 -3.5153611 0 306400 -3.5153611 -3.5153611 -6.462863e-05 -0.00048632018 -0.00034106932 0.00063350361 -3.5153611 0 306500 -3.5153611 -3.5153611 -2.5405342e-05 -2.6286611e-05 -2.0483818e-05 -2.9445597e-05 -3.5153611 0 306543 -3.5153611 -3.5153611 -1.6508709e-07 -3.5559477e-07 -3.9392979e-07 2.542633e-07 -3.5153611 0 Loop time of 0.678787 on 1 procs for 353 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51532554715 -3.51536105111 -3.51536105111 Force two-norm initial, final = 0.0164623 8.39076e-11 Force max component initial, final = 0.0130577 2.89872e-11 Final line search alpha, max atom move = 0.5 1.44936e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56296 | 0.56296 | 0.56296 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031757 | 0.031757 | 0.031757 | 0.0 | 4.68 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.08338 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 306543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306543 -3.5135865 -3.5135865 118.54702 16.227158 -3.6678241 343.08171 -3.5135865 0 306600 -3.5137125 -3.5137125 -3.014592 -3.412208 -3.3435937 -2.2879744 -3.5137125 0 306700 -3.5137126 -3.5137126 -0.027204367 -0.021834377 -0.035798068 -0.023980655 -3.5137126 0 306800 -3.5137126 -3.5137126 -0.0015826956 -0.002531084 -0.00054274859 -0.0016742542 -3.5137126 0 306898 -3.5137126 -3.5137126 2.0048814e-07 -1.6660899e-06 1.2761032e-06 9.9145105e-07 -3.5137126 0 Loop time of 0.682405 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51358647405 -3.51371260357 -3.51371260357 Force two-norm initial, final = 0.0314098 4.282e-10 Force max component initial, final = 0.0252448 1.22646e-10 Final line search alpha, max atom move = 0.5 6.13228e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56601 | 0.56601 | 0.56601 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032423 | 0.032423 | 0.032423 | 0.0 | 4.75 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.08 Other | | 0.08335 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 306898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306898 -3.5114055 -3.5114055 155.08272 -3.7159453 10.379076 458.58503 -3.5114055 0 306900 -3.5114541 -3.5114541 128.67513 342.8612 331.06321 -287.89903 -3.5114541 0 307000 -3.5116176 -3.5116176 -0.054083029 -1.2933277 0.93424827 0.1968303 -3.5116176 0 307100 -3.5116177 -3.5116177 0.034551055 0.084358763 0.00084044362 0.018453959 -3.5116177 0 307200 -3.5116177 -3.5116177 -0.00072478179 -0.0012020852 -0.0012816427 0.00030938253 -3.5116177 0 307255 -3.5116177 -3.5116177 -1.3241854e-06 -2.3031777e-06 -1.5235159e-06 -1.4586265e-07 -3.5116177 0 Loop time of 0.686008 on 1 procs for 357 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51140547304 -3.51161769836 -3.51161769836 Force two-norm initial, final = 0.0417375 4.56785e-09 Force max component initial, final = 0.0337549 1.07241e-09 Final line search alpha, max atom move = 0.5 5.36204e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56598 | 0.56598 | 0.56598 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035456 | 0.035456 | 0.035456 | 0.0 | 5.17 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.07 Other | | 0.08393 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 307255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307255 -3.5091173 -3.5091173 171.20176 -12.970495 17.906995 508.66878 -3.5091173 0 307300 -3.5093663 -3.5093663 3.523006 -26.826393 15.980643 21.414768 -3.5093663 0 307400 -3.5093705 -3.5093705 0.91007188 1.3205538 0.31768941 1.0919724 -3.5093705 0 307500 -3.5093705 -3.5093705 -0.029170161 0.12806066 -0.0086674166 -0.20690373 -3.5093705 0 307600 -3.5093705 -3.5093705 -0.0014134206 -0.019924434 0.015531118 0.00015305342 -3.5093705 0 307611 -3.5093705 -3.5093705 0.00025416027 0.00043680551 0.00012191151 0.00020376379 -3.5093705 0 Loop time of 0.681224 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50911732515 -3.50937049553 -3.50937049553 Force two-norm initial, final = 0.0461494 4.73429e-07 Force max component initial, final = 0.0374575 1.03152e-07 Final line search alpha, max atom move = 0.5 5.15758e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56628 | 0.56628 | 0.56628 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031257 | 0.031257 | 0.031257 | 0.0 | 4.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.07 Other | | 0.08302 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 307611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307611 -3.506934 -3.506934 167.51385 -24.494697 20.753277 506.28298 -3.506934 0 307700 -3.5071807 -3.5071807 -4.7947169 -1.2731686 -6.824136 -6.2868461 -3.5071807 0 307800 -3.507181 -3.507181 -0.28352559 -0.48935403 -0.057921094 -0.30330165 -3.507181 0 307900 -3.507181 -3.507181 -0.010458498 -0.010938609 -0.013956173 -0.0064807127 -3.507181 0 307975 -3.507181 -3.507181 0.00017415868 0.00033977593 0.0010462782 -0.00086357812 -3.507181 0 Loop time of 0.661617 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50693400633 -3.50718099319 -3.50718099319 Force two-norm initial, final = 0.0458155 1.70803e-07 Force max component initial, final = 0.0373 7.71171e-08 Final line search alpha, max atom move = 0.5 3.85585e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55235 | 0.55235 | 0.55235 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030516 | 0.030516 | 0.030516 | 0.0 | 4.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.08 Other | | 0.07811 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 307975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307975 -3.5063449 -3.5063449 58.551643 13.631213 -15.863168 177.88689 -3.5063449 0 308000 -3.5063765 -3.5063765 0.21156842 -3.4066463 -6.4391223 10.480474 -3.5063765 0 308100 -3.5063776 -3.5063776 0.0064615561 0.0068969762 -0.23584959 0.24833728 -3.5063776 0 308200 -3.5063776 -3.5063776 -0.0001828013 -0.00021223092 -0.003024439 0.002688266 -3.5063776 0 308278 -3.5063776 -3.5063776 -0.00013720116 -0.00011533275 -0.00017906221 -0.00011720853 -3.5063776 0 Loop time of 0.808828 on 1 procs for 303 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 = -3.5063448646 -3.50637755469 -3.50637755469 Force two-norm initial, final = 0.0160898 2.0652e-08 Force max component initial, final = 0.0131121 1.32015e-08 Final line search alpha, max atom move = 1 1.32015e-08 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66965 | 0.66965 | 0.66965 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045933 | 0.045933 | 0.045933 | 0.0 | 5.68 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.09254 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 308278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308278 -3.5041399 -3.5041399 158.37741 -26.092372 16.60429 484.62032 -3.5041399 0 308300 -3.5043488 -3.5043488 -8.967641 -18.592394 18.957307 -27.267837 -3.5043488 0 308400 -3.5043607 -3.5043607 -1.5043624 -2.090158 1.0804874 -3.5034165 -3.5043607 0 308500 -3.5043608 -3.5043608 0.4259133 0.69737931 0.88448591 -0.30412534 -3.5043608 0 308600 -3.5043608 -3.5043608 0.042701222 -0.081981193 0.090007327 0.12007753 -3.5043608 0 308700 -3.5043608 -3.5043608 -5.8745328e-05 0.0012001716 -0.0021418464 0.00076543886 -3.5043608 0 308800 -3.5043608 -3.5043608 5.2979834e-06 3.4689997e-06 7.2569459e-06 5.1680045e-06 -3.5043608 0 308900 -3.5043608 -3.5043608 -2.1465196e-08 -9.2977044e-08 4.0169118e-08 -1.1587662e-08 -3.5043608 0 308935 -3.5043608 -3.5043608 -6.7959757e-09 3.3995385e-09 -1.7820999e-08 -5.9664663e-09 -3.5043608 0 Loop time of 1.259 on 1 procs for 657 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 = -3.50413990418 -3.50436082758 -3.50436082758 Force two-norm initial, final = 0.0435097 1.43326e-12 Force max component initial, final = 0.0357283 1.31442e-12 Final line search alpha, max atom move = 1 1.31442e-12 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058402 | 0.058402 | 0.058402 | 0.0 | 4.64 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.07 Other | | 0.1559 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 308935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308935 -3.502445 -3.502445 135.01964 -30.482843 14.066744 421.47502 -3.502445 0 309000 -3.502614 -3.502614 -0.93341167 -0.44448576 -0.86757611 -1.4881732 -3.502614 0 309100 -3.5026142 -3.5026142 0.26467518 0.29634725 0.31827945 0.17939884 -3.5026142 0 309200 -3.5026142 -3.5026142 0.001713033 0.0042432742 0.0073476374 -0.0064518125 -3.5026142 0 309217 -3.5026142 -3.5026142 -0.0014257229 -0.0018913757 -0.0035305389 0.0011447459 -3.5026142 0 Loop time of 0.539825 on 1 procs for 282 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 = -3.50244499543 -3.50261416118 -3.50261416118 Force two-norm initial, final = 0.0378396 3.37477e-07 Force max component initial, final = 0.0310884 2.60516e-07 Final line search alpha, max atom move = 1 2.60516e-07 Iterations, force evaluations = 282 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44694 | 0.44694 | 0.44694 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 5.03 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.08 Other | | 0.06516 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 309217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309217 -3.5010282 -3.5010282 112.61741 -30.075082 12.688651 355.23866 -3.5010282 0 309300 -3.5011499 -3.5011499 -0.32900488 -0.30850577 -1.2194778 0.5409689 -3.5011499 0 309400 -3.5011499 -3.5011499 0.0001594923 -0.0041026027 0.00030231301 0.0042787665 -3.5011499 0 309500 -3.5011499 -3.5011499 3.2908691e-05 3.7258015e-05 2.2541785e-05 3.8926273e-05 -3.5011499 0 309573 -3.5011499 -3.5011499 -5.5387838e-10 -1.7658872e-08 1.7812922e-08 -1.8156853e-09 -3.5011499 0 Loop time of 0.696869 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50102819774 -3.501149892 -3.501149892 Force two-norm initial, final = 0.0318497 3.75136e-11 Force max component initial, final = 0.026214 7.10759e-12 Final line search alpha, max atom move = 0.5 3.55379e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57579 | 0.57579 | 0.57579 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034789 | 0.034789 | 0.034789 | 0.0 | 4.99 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.08559 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 309573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309573 -3.4998871 -3.4998871 90.80354 -26.660465 11.277386 287.7937 -3.4998871 0 309600 -3.4999648 -3.4999648 19.087366 19.180087 27.337353 10.744658 -3.4999648 0 309700 -3.4999678 -3.4999678 0.44028424 0.47089011 1.0392361 -0.1892735 -3.4999678 0 309800 -3.4999678 -3.4999678 0.0023275196 0.0040263671 0.0024931064 0.00046308551 -3.4999678 0 309900 -3.4999678 -3.4999678 7.3147652e-05 4.6657962e-05 8.3725256e-05 8.9059738e-05 -3.4999678 0 309940 -3.4999678 -3.4999678 -7.9693186e-07 -2.6408956e-06 -1.48208e-06 1.73218e-06 -3.4999678 0 Loop time of 0.672206 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49988707123 -3.49996780449 -3.49996780449 Force two-norm initial, final = 0.0257594 8.63693e-10 Force max component initial, final = 0.0212451 1.99409e-10 Final line search alpha, max atom move = 0.5 9.97043e-11 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55942 | 0.55942 | 0.55942 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0313 | 0.0313 | 0.0313 | 0.0 | 4.66 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.07 Other | | 0.0808 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 309940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309940 -3.4990123 -3.4990123 69.526057 -21.228315 8.0572393 221.74925 -3.4990123 0 310000 -3.4990603 -3.4990603 2.2665963 -2.0061271 6.5595608 2.2463552 -3.4990603 0 310100 -3.4990606 -3.4990606 0.36453577 0.94107785 0.0026900609 0.14983939 -3.4990606 0 310200 -3.4990606 -3.4990606 0.0027091522 0.045131725 -0.066954647 0.029950379 -3.4990606 0 310300 -3.4990606 -3.4990606 0.0015717849 -0.0025025396 0.00021810674 0.0069997877 -3.4990606 0 310400 -3.4990606 -3.4990606 -0.00011915452 -8.3597675e-05 -0.00017657291 -9.7292977e-05 -3.4990606 0 310500 -3.4990606 -3.4990606 5.3909994e-08 1.5980095e-07 2.8127037e-07 -2.7934134e-07 -3.4990606 0 310563 -3.4990606 -3.4990606 -1.3199497e-08 -1.885321e-08 -3.0634753e-09 -1.7681805e-08 -3.4990606 0 Loop time of 1.20547 on 1 procs for 623 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 = -3.49901231671 -3.49906059321 -3.49906059321 Force two-norm initial, final = 0.0197878 1.96098e-12 Force max component initial, final = 0.0163747 1.39256e-12 Final line search alpha, max atom move = 1 1.39256e-12 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99906 | 0.99906 | 0.99906 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059617 | 0.059617 | 0.059617 | 0.0 | 4.95 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.1454 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 310563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310563 -3.4983964 -3.4983964 48.203563 -16.853003 5.3056778 156.15802 -3.4983964 0 310600 -3.4984205 -3.4984205 -2.2233356 2.3619632 -4.2534109 -4.7785591 -3.4984205 0 310700 -3.4984207 -3.4984207 -0.0014192951 -0.0043068649 -0.0022740174 0.0023229971 -3.4984207 0 310800 -3.4984207 -3.4984207 5.959005e-06 1.3242796e-05 3.7488695e-06 8.8535004e-07 -3.4984207 0 310820 -3.4984207 -3.4984207 -3.7734208e-06 -1.6956184e-06 -8.1895768e-06 -1.4350671e-06 -3.4984207 0 Loop time of 0.491521 on 1 procs for 257 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49839644611 -3.49842074716 -3.49842074716 Force two-norm initial, final = 0.0139164 1.22225e-09 Force max component initial, final = 0.0115341 6.04989e-10 Final line search alpha, max atom move = 0.5 3.02495e-10 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41079 | 0.41079 | 0.41079 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 4.58 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.08 Other | | 0.05769 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 310820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310820 -3.4980319 -3.4980319 28.834129 -9.1635866 3.4049937 92.260978 -3.4980319 0 310900 -3.4980405 -3.4980405 -0.26815746 -0.40938274 0.22033195 -0.61542159 -3.4980405 0 311000 -3.4980405 -3.4980405 -0.00031429255 0.0003266263 -0.0002155062 -0.0010539977 -3.4980405 0 311100 -3.4980405 -3.4980405 4.791062e-07 7.2286148e-06 -1.1854393e-06 -4.6058568e-06 -3.4980405 0 311175 -3.4980405 -3.4980405 6.9646841e-08 -1.3584292e-07 1.8774252e-07 1.5704092e-07 -3.4980405 0 Loop time of 0.672185 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49803189551 -3.49804051889 -3.49804051889 Force two-norm initial, final = 0.008208 5.02505e-11 Force max component initial, final = 0.00681574 1.38708e-11 Final line search alpha, max atom move = 0.5 6.93539e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55993 | 0.55993 | 0.55993 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032635 | 0.032635 | 0.032635 | 0.0 | 4.86 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.08 Other | | 0.07894 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 311175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311175 -3.497916 -3.497916 9.349935 -2.7450181 1.294457 29.500366 -3.497916 0 311200 -3.4979168 -3.4979168 0.03409146 0.39847866 0.78132244 -1.0775267 -3.4979168 0 311300 -3.4979169 -3.4979169 0.039615424 0.043420564 0.037129493 0.038296215 -3.4979169 0 311400 -3.4979169 -3.4979169 -4.3040449e-05 -0.00027149702 -0.00011421679 0.00025659246 -3.4979169 0 311456 -3.4979169 -3.4979169 -2.7605289e-05 -5.1197452e-05 -3.9992877e-05 8.374462e-06 -3.4979169 0 Loop time of 0.525358 on 1 procs for 281 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49791595932 -3.49791687797 -3.49791687797 Force two-norm initial, final = 0.00263964 5.06371e-09 Force max component initial, final = 0.00217956 3.78274e-09 Final line search alpha, max atom move = 1 3.78274e-09 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43743 | 0.43743 | 0.43743 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 4.41 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.07 Other | | 0.0643 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 311456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311456 -3.4980461 -3.4980461 -9.1439543 3.700628 -1.1355349 -29.996956 -3.4980461 0 311500 -3.498047 -3.498047 -0.034925309 -0.080703201 0.12800437 -0.15207709 -3.498047 0 311600 -3.498047 -3.498047 0.0024122867 -0.00021753132 0.0038827716 0.0035716198 -3.498047 0 311700 -3.498047 -3.498047 -1.7846967e-05 0.00031501205 -0.00028717063 -8.1382321e-05 -3.498047 0 311800 -3.498047 -3.498047 -3.995545e-07 -2.1086822e-06 3.6231953e-07 5.4769919e-07 -3.498047 0 311803 -3.498047 -3.498047 -1.1569092e-07 -1.0237345e-06 6.0958228e-07 6.707942e-08 -3.498047 0 Loop time of 0.685648 on 1 procs for 347 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 = -3.49804607258 -3.49804702489 -3.49804702489 Force two-norm initial, final = 0.00267917 9.51434e-11 Force max component initial, final = 0.00221633 7.56358e-11 Final line search alpha, max atom move = 1 7.56358e-11 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56748 | 0.56748 | 0.56748 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 5.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.08154 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 311803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311803 -3.4984233 -3.4984233 -27.19059 9.6394123 -2.4304619 -88.780721 -3.4984233 0 311900 -3.4984318 -3.4984318 -0.14792359 -0.12937205 -0.2358363 -0.078562422 -3.4984318 0 312000 -3.4984318 -3.4984318 0.00021809819 0.00033100964 0.00012911962 0.0001941653 -3.4984318 0 312100 -3.4984318 -3.4984318 -1.3474427e-06 -2.3703101e-06 -1.2065163e-06 -4.6550166e-07 -3.4984318 0 312158 -3.4984318 -3.4984318 -1.817109e-09 -6.7410528e-09 1.7979001e-10 1.1099358e-09 -3.4984318 0 Loop time of 0.687522 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49842334459 -3.49843178054 -3.49843178054 Force two-norm initial, final = 0.00790511 6.00989e-12 Force max component initial, final = 0.00655935 1.18126e-12 Final line search alpha, max atom move = 0.5 5.90632e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57219 | 0.57219 | 0.57219 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 4.67 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.08 Other | | 0.08259 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 312158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312158 -3.4990529 -3.4990529 -45.327776 15.531346 -4.8901934 -146.62448 -3.4990529 0 312200 -3.4990761 -3.4990761 -0.42957261 2.2289728 -7.0337885 3.5160979 -3.4990761 0 312300 -3.4990762 -3.4990762 -0.0066847465 -0.21042556 0.070632346 0.11973898 -3.4990762 0 312400 -3.4990762 -3.4990762 0.011486831 0.020174573 0.0033200977 0.010965823 -3.4990762 0 312500 -3.4990762 -3.4990762 -4.7769154e-05 -0.00095374032 0.0016032682 -0.00079283537 -3.4990762 0 312513 -3.4990762 -3.4990762 -1.908464e-06 -7.7665123e-05 -4.7225502e-06 7.6662281e-05 -3.4990762 0 Loop time of 0.706112 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4990528726 -3.4990762314 -3.4990762314 Force two-norm initial, final = 0.0130483 4.37398e-08 Force max component initial, final = 0.0108319 1.08401e-08 Final line search alpha, max atom move = 0.5 5.42006e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5878 | 0.5878 | 0.5878 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031472 | 0.031472 | 0.031472 | 0.0 | 4.46 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.06 Other | | 0.08624 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 312513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312513 -3.4999409 -3.4999409 -64.367859 17.312269 -7.4829985 -202.93285 -3.4999409 0 312600 -3.4999865 -3.4999865 1.0626805 0.17677854 1.7198124 1.2914506 -3.4999865 0 312700 -3.4999866 -3.4999866 -0.0012443529 -0.0043909482 -1.6838203e-05 0.00067472781 -3.4999866 0 312800 -3.4999866 -3.4999866 -1.9909376e-05 3.3432845e-05 -2.2694639e-05 -7.0466334e-05 -3.4999866 0 312850 -3.4999866 -3.4999866 4.5704461e-07 2.6288727e-06 6.8830739e-06 -8.1408128e-06 -3.4999866 0 Loop time of 0.615616 on 1 procs for 337 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49994086656 -3.49998655095 -3.49998655095 Force two-norm initial, final = 0.0180583 1.17615e-09 Force max component initial, final = 0.014989 6.01295e-10 Final line search alpha, max atom move = 1 6.01295e-10 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51626 | 0.51626 | 0.51626 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 4.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.06 Other | | 0.07267 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 312850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312850 -3.5010963 -3.5010963 -82.030092 21.451487 -10.146817 -257.39495 -3.5010963 0 312900 -3.5011707 -3.5011707 1.9842153 -2.7185832 -3.7679785 12.439208 -3.5011707 0 313000 -3.5011714 -3.5011714 -0.17761279 -0.41656943 0.71445859 -0.83072754 -3.5011714 0 313100 -3.5011714 -3.5011714 -0.11373078 -0.044128879 -0.063880743 -0.23318271 -3.5011714 0 313200 -3.5011714 -3.5011714 -0.0005568297 0.0051614412 -0.0077703591 0.0009384288 -3.5011714 0 313214 -3.5011714 -3.5011714 -0.00037020629 0.0019154887 -0.001903575 -0.0011225325 -3.5011714 0 Loop time of 0.665429 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50109634182 -3.50117143571 -3.50117143571 Force two-norm initial, final = 0.0229416 4.12932e-07 Force max component initial, final = 0.019007 1.41398e-07 Final line search alpha, max atom move = 0.5 7.06988e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55527 | 0.55527 | 0.55527 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 4.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.07806 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 313214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313214 -3.5025263 -3.5025263 -98.890975 23.69207 -10.984643 -309.38035 -3.5025263 0 313300 -3.5026371 -3.5026371 3.3202087 3.4995943 3.7287793 2.7322525 -3.5026371 0 313400 -3.5026372 -3.5026372 -0.098771958 -0.034569403 -0.14945011 -0.11229636 -3.5026372 0 313500 -3.5026372 -3.5026372 0.0020977095 0.0030789082 0.0015175414 0.001696679 -3.5026372 0 313584 -3.5026372 -3.5026372 -2.5417106e-06 7.9521838e-07 -3.5058837e-06 -4.9144665e-06 -3.5026372 0 Loop time of 1.00893 on 1 procs for 370 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5025262528 -3.50263717505 -3.50263717505 Force two-norm initial, final = 0.0276209 2.66039e-09 Force max component initial, final = 0.0228386 5.84043e-10 Final line search alpha, max atom move = 0.5 2.92022e-10 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81037 | 0.81037 | 0.81037 | 0.0 | 80.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 4.61 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1512 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 313584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313584 -3.5042338 -3.5042338 -116.87259 23.058444 -15.13166 -358.54456 -3.5042338 0 313600 -3.5043715 -3.5043715 36.604765 75.559009 22.111027 12.144258 -3.5043715 0 313700 -3.5043862 -3.5043862 0.27582016 0.093424314 1.511275 -0.7772388 -3.5043862 0 313800 -3.5043862 -3.5043862 -0.041404406 -0.049564403 0.1192186 -0.19386742 -3.5043862 0 313900 -3.5043862 -3.5043862 -0.0043550824 0.011798165 -0.013351191 -0.011512222 -3.5043862 0 313939 -3.5043862 -3.5043862 7.3057871e-06 -0.0005373053 0.00018100817 0.00037821449 -3.5043862 0 Loop time of 0.734498 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5042338392 -3.50438621321 -3.50438621321 Force two-norm initial, final = 0.0320584 2.82379e-07 Force max component initial, final = 0.0264579 7.11101e-08 Final line search alpha, max atom move = 0.5 3.5555e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61035 | 0.61035 | 0.61035 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031165 | 0.031165 | 0.031165 | 0.0 | 4.24 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.06 Other | | 0.09236 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 313939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313939 -3.5062085 -3.5062085 -130.84554 22.53573 -13.832805 -401.23956 -3.5062085 0 314000 -3.5064024 -3.5064024 -0.99229806 -1.5329181 1.6952061 -3.1391822 -3.5064024 0 314100 -3.5064028 -3.5064028 0.28377757 0.50458179 -0.30323194 0.64998287 -3.5064028 0 314200 -3.5064028 -3.5064028 -0.0008975606 -0.0012606977 0.0013761039 -0.0028080881 -3.5064028 0 314295 -3.5064028 -3.5064028 2.8959122e-09 -6.2540302e-07 2.7081705e-07 3.6327371e-07 -3.5064028 0 Loop time of 0.715412 on 1 procs for 356 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50620854065 -3.50640282307 -3.50640282307 Force two-norm initial, final = 0.0359303 5.75102e-10 Force max component initial, final = 0.0295954 1.36941e-10 Final line search alpha, max atom move = 0.5 6.84703e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59489 | 0.59489 | 0.59489 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 4.42 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.07 Other | | 0.08836 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 314295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314295 -3.5084092 -3.5084092 -141.42252 16.81533 -12.460085 -428.62279 -3.5084092 0 314300 -3.5085531 -3.5085531 -63.117168 -48.73619 -47.416051 -93.199264 -3.5085531 0 314400 -3.5086366 -3.5086366 -1.4192847 -1.0721021 -1.4903188 -1.6954331 -3.5086366 0 314500 -3.5086366 -3.5086366 -0.025984441 -0.029300348 -0.027515071 -0.021137904 -3.5086366 0 314600 -3.5086366 -3.5086366 -3.0973788e-05 -3.3956757e-05 -2.1045332e-05 -3.7919275e-05 -3.5086366 0 314651 -3.5086366 -3.5086366 -1.2505021e-08 3.053615e-08 -4.0727797e-08 -2.7323416e-08 -3.5086366 0 Loop time of 0.764496 on 1 procs for 356 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50840921876 -3.50863662313 -3.50863662313 Force two-norm initial, final = 0.0385614 2.62695e-10 Force max component initial, final = 0.0315998 5.59583e-11 Final line search alpha, max atom move = 0.5 2.79791e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63053 | 0.63053 | 0.63053 | 0.0 | 82.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03744 | 0.03744 | 0.03744 | 0.0 | 4.90 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.08 Other | | 0.09569 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 314651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314651 -3.510739 -3.510739 -146.42229 8.3624706 -9.7145519 -437.9148 -3.510739 0 314700 -3.5109797 -3.5109797 0.69441995 2.5410484 4.901339 -5.3591275 -3.5109797 0 314800 -3.510981 -3.510981 -0.058997171 -0.52052946 -0.41859335 0.7621313 -3.510981 0 314900 -3.510981 -3.510981 0.14407045 0.14605403 0.13225124 0.15390609 -3.510981 0 315000 -3.510981 -3.510981 0.010102589 0.013939904 0.019764408 -0.0033965452 -3.510981 0 315100 -3.510981 -3.510981 -5.2945124e-05 -5.0575645e-05 -4.8008579e-05 -6.0251148e-05 -3.510981 0 315134 -3.510981 -3.510981 1.2500343e-06 1.3293409e-07 5.2106104e-06 -1.5934417e-06 -3.510981 0 Loop time of 1.04512 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51073895238 -3.51098099347 -3.51098099347 Force two-norm initial, final = 0.0395415 7.78358e-10 Force max component initial, final = 0.0322683 3.83775e-10 Final line search alpha, max atom move = 0.5 1.91888e-10 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85957 | 0.85957 | 0.85957 | 0.0 | 82.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052267 | 0.052267 | 0.052267 | 0.0 | 5.00 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.1321 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 315134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315134 -3.5130307 -3.5130307 -141.51352 -3.5284459 -3.9878245 -417.0243 -3.5130307 0 315200 -3.5132514 -3.5132514 -6.1162937 -4.0966284 -6.927533 -7.3247197 -3.5132514 0 315300 -3.5132521 -3.5132521 -1.1137865 -1.7146367 -1.6442148 0.017492103 -3.5132521 0 315400 -3.5132521 -3.5132521 -0.025822597 -0.020768654 -0.021534556 -0.035164582 -3.5132521 0 315500 -3.5132521 -3.5132521 4.9589917e-05 0.00081805259 -0.00076261928 9.3336441e-05 -3.5132521 0 315600 -3.5132521 -3.5132521 2.7910336e-06 3.3950641e-06 4.1116884e-06 8.663483e-07 -3.5132521 0 315700 -3.5132521 -3.5132521 -2.9927588e-08 -6.124909e-08 -3.7494226e-08 8.9605519e-09 -3.5132521 0 315773 -3.5132521 -3.5132521 1.0892952e-09 3.3747378e-09 2.9594504e-10 -4.0279715e-10 -3.5132521 0 Loop time of 1.40806 on 1 procs for 639 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 = -3.51303071758 -3.51325214477 -3.51325214477 Force two-norm initial, final = 0.0377803 3.02623e-13 Force max component initial, final = 0.0307132 2.48396e-13 Final line search alpha, max atom move = 1 2.48396e-13 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068598 | 0.068598 | 0.068598 | 0.0 | 4.87 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.08 Other | | 0.187 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 315773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315773 -3.5150192 -3.5150192 -120.91957 -19.228025 8.019061 -351.54976 -3.5150192 0 315800 -3.5151695 -3.5151695 0.73480269 -3.6075355 -32.466775 38.278719 -3.5151695 0 315900 -3.5151761 -3.5151761 -0.12605839 0.2792634 -0.57993017 -0.077508404 -3.5151761 0 316000 -3.5151761 -3.5151761 -0.03181113 -0.11183761 0.01790122 -0.0014969968 -3.5151761 0 316081 -3.5151761 -3.5151761 0.00083756319 -0.0047547428 0.0051391959 0.0021282364 -3.5151761 0 Loop time of 0.627321 on 1 procs for 308 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51501921932 -3.51517609677 -3.51517609677 Force two-norm initial, final = 0.0319845 5.96043e-07 Force max component initial, final = 0.0258788 3.7817e-07 Final line search alpha, max atom move = 1 3.7817e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51693 | 0.51693 | 0.51693 | 0.0 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 4.91 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.07889 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 316081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316081 -3.5163692 -3.5163692 -79.55983 -35.006304 24.788865 -228.46205 -3.5163692 0 316100 -3.5164302 -3.5164302 0.50178782 -7.3273439 4.5145094 4.318198 -3.5164302 0 316200 -3.5164353 -3.5164353 0.57325751 1.0181936 1.010134 -0.30855509 -3.5164353 0 316300 -3.5164353 -3.5164353 -0.021484708 -0.021716727 -0.020358242 -0.022379154 -3.5164353 0 316400 -3.5164353 -3.5164353 5.0848101e-05 -3.5977951e-05 -6.4458909e-05 0.00025298116 -3.5164353 0 316500 -3.5164353 -3.5164353 8.4423151e-06 9.4950259e-05 -6.0785404e-05 -8.8379096e-06 -3.5164353 0 316600 -3.5164353 -3.5164353 -2.0947432e-06 1.430495e-05 1.044773e-06 -2.1633952e-05 -3.5164353 0 316700 -3.5164353 -3.5164353 -4.0334282e-07 -2.4563649e-06 2.2524852e-06 -1.0061488e-06 -3.5164353 0 316795 -3.5164353 -3.5164353 -3.2079577e-09 -9.8384535e-09 -3.5378282e-10 5.6836311e-10 -3.5164353 0 Loop time of 1.51514 on 1 procs for 714 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5163691694 -3.51643529222 -3.51643529222 Force two-norm initial, final = 0.0211685 1.1683e-11 Force max component initial, final = 0.0168113 3.16787e-12 Final line search alpha, max atom move = 0.5 1.58393e-12 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073504 | 0.073504 | 0.073504 | 0.0 | 4.85 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.02 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.08 Other | | 0.1905 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 316795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316795 -3.516798 -3.516798 -25.447098 -50.396052 41.260958 -67.206201 -3.516798 0 316800 -3.5168021 -3.5168021 -21.080917 -24.015564 -17.134044 -22.093141 -3.5168021 0 316900 -3.5168037 -3.5168037 0.010071575 0.11389428 -0.23449266 0.1508131 -3.5168037 0 317000 -3.5168037 -3.5168037 -0.0003071363 -0.00014473079 -0.0004146282 -0.00036204992 -3.5168037 0 317100 -3.5168037 -3.5168037 4.9790639e-07 9.7478273e-07 1.0516064e-06 -5.3266997e-07 -3.5168037 0 317200 -3.5168037 -3.5168037 2.4136823e-09 2.330549e-08 -3.4021497e-09 -1.2662294e-08 -3.5168037 0 317224 -3.5168037 -3.5168037 3.5993245e-09 1.519625e-09 1.8392341e-09 7.4391145e-09 -3.5168037 0 Loop time of 0.886936 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 = -3.51679798164 -3.51680371067 -3.51680371067 Force two-norm initial, final = 0.00780808 7.48304e-13 Force max component initial, final = 0.00494416 5.47279e-13 Final line search alpha, max atom move = 1 5.47279e-13 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73208 | 0.73208 | 0.73208 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043411 | 0.043411 | 0.043411 | 0.0 | 4.89 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.1104 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 317224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317224 -3.5162686 -3.5162686 33.250448 -63.126064 58.62366 104.25375 -3.5162686 0 317300 -3.5162819 -3.5162819 0.12707201 0.6744955 -0.91262833 0.61934887 -3.5162819 0 317400 -3.5162819 -3.5162819 -0.0029429998 0.0032535387 -0.0065690966 -0.0055134414 -3.5162819 0 317500 -3.5162819 -3.5162819 0.00012378645 0.00017889241 9.3748734e-05 9.8718207e-05 -3.5162819 0 317600 -3.5162819 -3.5162819 1.1597969e-07 1.2814814e-07 1.3067632e-07 8.9114614e-08 -3.5162819 0 317700 -3.5162819 -3.5162819 5.1780075e-08 -4.9321099e-09 1.1496256e-07 4.5309776e-08 -3.5162819 0 317800 -3.5162819 -3.5162819 2.4380231e-09 -1.3068613e-10 2.8990942e-09 4.5456613e-09 -3.5162819 0 317856 -3.5162819 -3.5162819 -8.509629e-10 -1.424002e-09 -1.8498054e-09 7.2091878e-10 -3.5162819 0 Loop time of 1.31301 on 1 procs for 632 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 = -3.51626861503 -3.51628191425 -3.51628191425 Force two-norm initial, final = 0.0114877 2.1258e-13 Force max component initial, final = 0.00766907 1.36071e-13 Final line search alpha, max atom move = 1 1.36071e-13 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063888 | 0.063888 | 0.063888 | 0.0 | 4.87 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.08 Other | | 0.162 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 317856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317856 -3.5150206 -3.5150206 81.613362 -67.953961 69.656672 243.13737 -3.5150206 0 317900 -3.5150857 -3.5150857 4.5709118 -4.3126028 1.132676 16.892662 -3.5150857 0 318000 -3.5150871 -3.5150871 -0.0023574863 -0.012768613 -0.0027748631 0.0084710168 -3.5150871 0 318100 -3.5150871 -3.5150871 -5.880898e-05 -0.00015556544 -2.6449787e-05 5.5882895e-06 -3.5150871 0 318139 -3.5150871 -3.5150871 6.0292757e-05 0.00012199153 2.6946495e-05 3.1940247e-05 -3.5150871 0 Loop time of 0.602439 on 1 procs for 283 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 = -3.51502060166 -3.51508709734 -3.51508709734 Force two-norm initial, final = 0.0234391 9.74928e-09 Force max component initial, final = 0.0178872 8.97839e-09 Final line search alpha, max atom move = 1 8.97839e-09 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49771 | 0.49771 | 0.49771 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030291 | 0.030291 | 0.030291 | 0.0 | 5.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.07372 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 318139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318139 -3.5134139 -3.5134139 113.32934 -64.268015 72.482263 331.77376 -3.5134139 0 318200 -3.513529 -3.513529 0.10159977 -5.6281608 4.3054809 1.6274792 -3.513529 0 318300 -3.5135292 -3.5135292 -0.034822582 -0.068501494 -0.024943184 -0.011023068 -3.5135292 0 318400 -3.5135292 -3.5135292 1.4916942e-05 -0.00057887981 -7.9193488e-05 0.00070282412 -3.5135292 0 318500 -3.5135292 -3.5135292 1.8852478e-07 5.0245536e-07 -1.2555084e-06 1.3186274e-06 -3.5135292 0 318600 -3.5135292 -3.5135292 -1.3144534e-07 -2.5066744e-07 -1.1190598e-07 -3.176258e-08 -3.5135292 0 318700 -3.5135292 -3.5135292 -2.812822e-09 3.2610389e-09 -2.0518417e-09 -9.6476632e-09 -3.5135292 0 318731 -3.5135292 -3.5135292 -1.6577184e-09 -3.1671314e-09 -8.5396679e-11 -1.7206271e-09 -3.5135292 0 Loop time of 1.28949 on 1 procs for 592 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 = -3.51341393728 -3.51352916803 -3.51352916803 Force two-norm initial, final = 0.0310295 2.83889e-13 Force max component initial, final = 0.0244136 2.33166e-13 Final line search alpha, max atom move = 1 2.33166e-13 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061951 | 0.061951 | 0.061951 | 0.0 | 4.80 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.1594 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 318731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318731 -3.5117395 -3.5117395 120.92757 -60.885034 68.301038 355.3667 -3.5117395 0 318800 -3.5118704 -3.5118704 2.8142253 4.3983251 3.6917679 0.3525829 -3.5118704 0 318900 -3.5118706 -3.5118706 -0.74830652 -0.87053143 -0.79504865 -0.57933949 -3.5118706 0 319000 -3.5118706 -3.5118706 0.024445203 -0.0049922735 0.036740353 0.04158753 -3.5118706 0 319100 -3.5118706 -3.5118706 -0.0034760461 0.0056174811 -0.0082053533 -0.0078402661 -3.5118706 0 319200 -3.5118706 -3.5118706 -2.9933674e-05 -9.6477581e-06 0.00025403483 -0.0003341881 -3.5118706 0 319300 -3.5118706 -3.5118706 4.011262e-05 7.1611348e-05 6.1879273e-05 -1.3152761e-05 -3.5118706 0 319400 -3.5118706 -3.5118706 2.2257381e-06 3.0938923e-06 2.0662564e-06 1.5170656e-06 -3.5118706 0 319500 -3.5118706 -3.5118706 -3.5912422e-08 -1.86282e-08 -1.2459122e-08 -7.6649943e-08 -3.5118706 0 319562 -3.5118706 -3.5118706 -5.1665741e-10 -1.3705629e-09 3.4940574e-10 -5.2881509e-10 -3.5118706 0 Loop time of 1.73716 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51173954688 -3.51187058926 -3.51187058926 Force two-norm initial, final = 0.0330638 1.27248e-13 Force max component initial, final = 0.0261579 1.00933e-13 Final line search alpha, max atom move = 1 1.00933e-13 Iterations, force evaluations = 831 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 82.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083307 | 0.083307 | 0.083307 | 0.0 | 4.80 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.02 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.08 Other | | 0.216 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 319562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319562 -3.510177 -3.510177 116.99174 -54.257259 59.810296 345.4222 -3.510177 0 319600 -3.5102959 -3.5102959 2.7196928 4.3588792 15.38923 -11.589031 -3.5102959 0 319700 -3.5102973 -3.5102973 -0.40336212 -1.0324836 1.1431858 -1.3207885 -3.5102973 0 319800 -3.5102973 -3.5102973 -0.10034685 -0.088201309 -0.06019336 -0.15264587 -3.5102973 0 319900 -3.5102973 -3.5102973 -0.0018616714 -0.0011068656 -0.0029807876 -0.0014973609 -3.5102973 0 319917 -3.5102973 -3.5102973 3.1161438e-06 -3.6226115e-05 7.0415534e-05 -2.4840987e-05 -3.5102973 0 Loop time of 0.75108 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51017700336 -3.51029733779 -3.51029733779 Force two-norm initial, final = 0.0318191 4.28382e-08 Force max component initial, final = 0.0254347 8.57047e-09 Final line search alpha, max atom move = 0.5 4.28524e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62669 | 0.62669 | 0.62669 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033006 | 0.033006 | 0.033006 | 0.0 | 4.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.07 Other | | 0.09069 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 319917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319917 -3.5088205 -3.5088205 102.49655 -45.289155 50.304622 302.47418 -3.5088205 0 320000 -3.508914 -3.508914 -0.48372521 -1.0725339 -2.5302039 2.1515622 -3.508914 0 320100 -3.508914 -3.508914 -0.01570333 -0.023547884 0.03059892 -0.054161027 -3.508914 0 320200 -3.508914 -3.508914 0.0041219177 0.0034727257 0.0029844475 0.00590858 -3.508914 0 320297 -3.508914 -3.508914 -1.6403304e-06 -3.2105883e-06 -1.0950626e-06 -6.1534035e-07 -3.508914 0 Loop time of 0.847041 on 1 procs for 380 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50882050645 -3.50891400099 -3.50891400099 Force two-norm initial, final = 0.0278383 2.20411e-09 Force max component initial, final = 0.0222798 6.28598e-10 Final line search alpha, max atom move = 0.5 3.14299e-10 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68118 | 0.68118 | 0.68118 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043073 | 0.043073 | 0.043073 | 0.0 | 5.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.06 Other | | 0.1221 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 320297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320297 -3.507715 -3.507715 84.530768 -35.741369 39.794325 249.53935 -3.507715 0 320300 -3.5077553 -3.5077553 41.231301 -14.957292 -73.695715 212.34691 -3.5077553 0 320400 -3.5077787 -3.5077787 -0.20662419 -0.29963548 -0.37145425 0.051217165 -3.5077787 0 320500 -3.5077787 -3.5077787 -6.9321614e-05 0.0017785126 -0.00039108529 -0.0015953922 -3.5077787 0 320600 -3.5077787 -3.5077787 2.1474133e-06 2.6496604e-06 1.1465956e-06 2.645984e-06 -3.5077787 0 320652 -3.5077787 -3.5077787 5.83705e-09 -2.24109e-08 1.0214313e-07 -6.2221077e-08 -3.5077787 0 Loop time of 0.745433 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50771496193 -3.50777870274 -3.50777870274 Force two-norm initial, final = 0.0228685 3.78836e-11 Force max component initial, final = 0.0183864 1.13954e-11 Final line search alpha, max atom move = 0.5 5.69772e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6134 | 0.6134 | 0.6134 | 0.0 | 82.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 5.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.09297 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 320652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320652 -3.5068802 -3.5068802 64.435679 -26.954069 29.936507 190.3246 -3.5068802 0 320700 -3.5069171 -3.5069171 6.9564147 1.9392532 8.9657631 9.9642278 -3.5069171 0 320800 -3.5069173 -3.5069173 0.041849218 -0.20868702 0.25612943 0.078105243 -3.5069173 0 320900 -3.5069173 -3.5069173 0.0019429944 0.0043298647 0.00030425568 0.0011948627 -3.5069173 0 321000 -3.5069173 -3.5069173 0.0002860817 0.00029762541 0.000160569 0.0004000507 -3.5069173 0 321007 -3.5069173 -3.5069173 2.271964e-06 -2.2027454e-05 8.9894118e-06 1.9853934e-05 -3.5069173 0 Loop time of 0.758207 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50688023979 -3.50691729506 -3.50691729506 Force two-norm initial, final = 0.0173661 1.69182e-08 Force max component initial, final = 0.014027 3.05986e-09 Final line search alpha, max atom move = 0.5 1.52993e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62373 | 0.62373 | 0.62373 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038842 | 0.038842 | 0.038842 | 0.0 | 5.12 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.09477 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 321007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321007 -3.5063262 -3.5063262 39.656675 -20.884625 18.071448 121.7832 -3.5063262 0 321100 -3.5063425 -3.5063425 0.025718301 0.11277691 -0.14814941 0.11252741 -3.5063425 0 321200 -3.5063425 -3.5063425 0.0027663544 0.0041336768 0.0030298469 0.0011355394 -3.5063425 0 321300 -3.5063425 -3.5063425 9.7268492e-06 -3.4075325e-05 3.4896857e-05 2.8359016e-05 -3.5063425 0 321375 -3.5063425 -3.5063425 3.13899e-08 -1.1620029e-08 1.4892623e-07 -4.3136498e-08 -3.5063425 0 Loop time of 0.748637 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50632621476 -3.50634251512 -3.50634251512 Force two-norm initial, final = 0.0112411 3.7577e-11 Force max component initial, final = 0.00897729 1.09795e-11 Final line search alpha, max atom move = 0.5 5.48973e-12 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61968 | 0.61968 | 0.61968 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035244 | 0.035244 | 0.035244 | 0.0 | 4.71 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.09303 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 321375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321375 -3.5060553 -3.5060553 19.478067 -8.7340883 8.778071 58.390218 -3.5060553 0 321400 -3.5060591 -3.5060591 -3.0548054 -7.6819803 -0.62422925 -0.85820657 -3.5060591 0 321500 -3.5060592 -3.5060592 0.0016089014 0.017470122 -0.0015522049 -0.011091213 -3.5060592 0 321600 -3.5060592 -3.5060592 4.4240996e-05 2.42464e-05 7.6116007e-05 3.2360582e-05 -3.5060592 0 321700 -3.5060592 -3.5060592 8.9021459e-08 3.2835669e-07 -1.8170592e-07 1.2041361e-07 -3.5060592 0 321800 -3.5060592 -3.5060592 -3.8182752e-09 -8.8657438e-09 -1.1524868e-08 8.9357862e-09 -3.5060592 0 321897 -3.5060592 -3.5060592 -8.6799565e-10 -7.2623291e-10 -2.6676542e-09 7.899002e-10 -3.5060592 0 Loop time of 1.04463 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50605526898 -3.50605923016 -3.50605923016 Force two-norm initial, final = 0.00542882 2.27542e-13 Force max component initial, final = 0.00430482 1.96684e-13 Final line search alpha, max atom move = 1 1.96684e-13 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86962 | 0.86962 | 0.86962 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047237 | 0.047237 | 0.047237 | 0.0 | 4.52 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.1269 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 321897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321897 -3.5060656 -3.5060656 -0.29981322 0.1126039 -0.12091609 -0.89112745 -3.5060656 0 321900 -3.5060656 -3.5060656 0.0077968865 -0.20743832 0.2854318 -0.054602826 -3.5060656 0 322000 -3.5060656 -3.5060656 -6.3207763e-05 0.0018726754 -0.0022506374 0.00018833881 -3.5060656 0 322100 -3.5060656 -3.5060656 3.6668776e-05 6.9355295e-05 2.2432193e-05 1.821884e-05 -3.5060656 0 322200 -3.5060656 -3.5060656 -2.10857e-08 1.4431311e-07 -1.7928251e-07 -2.828769e-08 -3.5060656 0 322252 -3.5060656 -3.5060656 -1.7417243e-09 8.1010087e-09 -4.4310242e-09 -8.8951572e-09 -3.5060656 0 Loop time of 0.765826 on 1 procs for 355 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50606561142 -3.50606561207 -3.50606561207 Force two-norm initial, final = 7.60101e-05 3.23353e-12 Force max component initial, final = 6.57027e-05 6.55838e-13 Final line search alpha, max atom move = 0.5 3.27919e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63311 | 0.63311 | 0.63311 | 0.0 | 82.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03767 | 0.03767 | 0.03767 | 0.0 | 4.92 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.08 Other | | 0.09417 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 322252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322252 -3.5063588 -3.5063588 -19.974149 9.0008759 -9.1077444 -59.81558 -3.5063588 0 322300 -3.5063629 -3.5063629 0.27191458 -0.028372667 0.18005819 0.66405821 -3.5063629 0 322400 -3.5063629 -3.5063629 0.021521316 0.031057636 0.014184074 0.019322238 -3.5063629 0 322500 -3.5063629 -3.5063629 -0.00052056923 -0.00058168879 -0.00056232444 -0.00041769447 -3.5063629 0 322600 -3.5063629 -3.5063629 3.4071406e-06 2.3619413e-06 5.0230419e-06 2.8364387e-06 -3.5063629 0 322614 -3.5063629 -3.5063629 -3.2446289e-07 -5.9415935e-07 -6.2541752e-08 -3.1668758e-07 -3.5063629 0 Loop time of 0.766487 on 1 procs for 362 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50635876734 -3.50636290564 -3.50636290564 Force two-norm initial, final = 0.00551165 2.08262e-10 Force max component initial, final = 0.00441019 4.38039e-11 Final line search alpha, max atom move = 0.5 2.19019e-11 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63019 | 0.63019 | 0.63019 | 0.0 | 82.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038736 | 0.038736 | 0.038736 | 0.0 | 5.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.09666 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 322614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322614 -3.5069335 -3.5069335 -39.306597 20.426525 -17.99893 -120.34739 -3.5069335 0 322700 -3.5069498 -3.5069498 -0.28155887 -0.32817712 -0.39200048 -0.12449902 -3.5069498 0 322800 -3.5069498 -3.5069498 0.00032551041 -8.0043789e-05 -0.00047493006 0.0015315051 -3.5069498 0 322900 -3.5069498 -3.5069498 3.3816797e-06 4.7036986e-06 2.8224146e-06 2.6189259e-06 -3.5069498 0 323000 -3.5069498 -3.5069498 -4.8169331e-10 -5.3779292e-09 7.4062184e-12 3.9254431e-09 -3.5069498 0 323005 -3.5069498 -3.5069498 1.0341575e-09 1.1733065e-09 2.917973e-09 -9.8880696e-10 -3.5069498 0 Loop time of 0.767051 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 = -3.50693354353 -3.50694977449 -3.50694977449 Force two-norm initial, final = 0.0110057 3.28569e-13 Force max component initial, final = 0.00887258 2.15101e-13 Final line search alpha, max atom move = 1 2.15101e-13 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63642 | 0.63642 | 0.63642 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033579 | 0.033579 | 0.033579 | 0.0 | 4.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.06 Other | | 0.09643 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 323005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323005 -3.5077864 -3.5077864 -58.791998 24.767569 -25.857106 -175.28646 -3.5077864 0 323100 -3.5078217 -3.5078217 -0.093545542 -0.59835332 2.6475263 -2.3298096 -3.5078217 0 323200 -3.5078218 -3.5078218 0.054159053 0.2062926 -0.25664644 0.21283099 -3.5078218 0 323300 -3.5078218 -3.5078218 -0.010660844 -0.010608934 0.0015988208 -0.02297242 -3.5078218 0 323361 -3.5078218 -3.5078218 -1.0784739e-05 3.9812739e-05 -0.00010084422 2.8677259e-05 -3.5078218 0 Loop time of 0.719776 on 1 procs for 356 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50778639714 -3.50782176662 -3.50782176662 Force two-norm initial, final = 0.0160172 2.61606e-07 Force max component initial, final = 0.0129212 5.74922e-08 Final line search alpha, max atom move = 0.5 2.87461e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59633 | 0.59633 | 0.59633 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 4.71 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.08 Other | | 0.08887 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 323361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323361 -3.5089083 -3.5089083 -74.856229 34.096617 -33.182659 -225.48265 -3.5089083 0 323400 -3.5089675 -3.5089675 -10.918328 1.0379291 -3.2087657 -30.584149 -3.5089675 0 323500 -3.508968 -3.508968 -0.033301348 -0.013276973 -0.065167348 -0.021459724 -3.508968 0 323600 -3.508968 -3.508968 -0.00027468378 -0.00052228456 -8.7725652e-05 -0.00021404111 -3.508968 0 323632 -3.508968 -3.508968 -3.1855953e-05 -2.8787017e-05 0.00012518154 -0.00019196238 -3.508968 0 Loop time of 0.568408 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50890826984 -3.50896800633 -3.50896800633 Force two-norm initial, final = 0.0206532 1.77271e-08 Force max component initial, final = 0.0166181 1.41479e-08 Final line search alpha, max atom move = 1 1.41479e-08 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46763 | 0.46763 | 0.46763 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 4.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.07221 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 323632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323632 -3.5102739 -3.5102739 -91.491493 39.532007 -44.118489 -269.888 -3.5102739 0 323700 -3.5103606 -3.5103606 0.44441813 -0.74558524 1.4495549 0.62928472 -3.5103606 0 323800 -3.5103607 -3.5103607 0.040976536 0.079122114 0.0010632792 0.042744214 -3.5103607 0 323900 -3.5103607 -3.5103607 0.00037291638 0.00058480541 0.00030308538 0.00023085836 -3.5103607 0 323988 -3.5103607 -3.5103607 -3.6675651e-07 2.0622766e-07 5.2967973e-07 -1.8361769e-06 -3.5103607 0 Loop time of 0.742361 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51027389171 -3.51036067043 -3.51036067043 Force two-norm initial, final = 0.0247575 2.30882e-09 Force max component initial, final = 0.0198857 3.90409e-10 Final line search alpha, max atom move = 0.5 1.95204e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60941 | 0.60941 | 0.60941 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 5.09 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.09438 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 323988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323988 -3.5118314 -3.5118314 -102.01929 46.836379 -51.94357 -300.95067 -3.5118314 0 324000 -3.5119288 -3.5119288 -4.8638621 -37.192782 33.424684 -10.823488 -3.5119288 0 324100 -3.5119419 -3.5119419 -0.23898463 -0.32653132 -0.078947089 -0.31147549 -3.5119419 0 324200 -3.5119419 -3.5119419 -0.0010190453 -0.0010149624 0.0024142558 -0.0044564295 -3.5119419 0 324300 -3.5119419 -3.5119419 -3.8574371e-05 -6.1947138e-05 2.8226614e-06 -5.6598636e-05 -3.5119419 0 324343 -3.5119419 -3.5119419 -1.4822375e-08 -8.0584136e-07 1.5833614e-06 -8.2198716e-07 -3.5119419 0 Loop time of 0.766625 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51183144293 -3.51194186256 -3.51194186256 Force two-norm initial, final = 0.0277032 4.61838e-10 Force max component initial, final = 0.0221676 1.16595e-10 Final line search alpha, max atom move = 0.5 5.82973e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63026 | 0.63026 | 0.63026 | 0.0 | 82.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 4.90 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.098 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 324343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324343 -3.5134853 -3.5134853 -105.35097 52.432442 -58.577826 -309.90752 -3.5134853 0 324400 -3.513604 -3.513604 -0.20134583 2.3403864 -1.6297294 -1.3146945 -3.513604 0 324500 -3.5136043 -3.5136043 0.026000282 0.066411551 0.0085139646 0.0030753291 -3.5136043 0 324600 -3.5136043 -3.5136043 -0.00010566217 -5.3539402e-05 -0.00024924764 -1.4199469e-05 -3.5136043 0 324700 -3.5136043 -3.5136043 -4.2817791e-06 -1.1280842e-06 -9.2452199e-06 -2.4720332e-06 -3.5136043 0 324800 -3.5136043 -3.5136043 -7.0534208e-08 -1.8681737e-07 -5.7622351e-08 3.2837094e-08 -3.5136043 0 324900 -3.5136043 -3.5136043 -5.3142884e-10 -2.05395e-09 1.8823428e-09 -1.4226793e-09 -3.5136043 0 324902 -3.5136043 -3.5136043 -5.69916e-10 -5.3840496e-10 -7.0291582e-10 -4.6842723e-10 -3.5136043 0 Loop time of 1.27401 on 1 procs for 559 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51348528825 -3.51360427532 -3.51360427532 Force two-norm initial, final = 0.0287285 1.14579e-13 Force max component initial, final = 0.0228195 5.17443e-14 Final line search alpha, max atom move = 1 5.17443e-14 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06104 | 0.06104 | 0.06104 | 0.0 | 4.79 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.08 Other | | 0.1523 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 324902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324902 -3.5150554 -3.5150554 -97.863818 56.651192 -62.652168 -287.59048 -3.5150554 0 325000 -3.5151598 -3.5151598 -0.27732559 -0.15764494 -0.52900702 -0.14532481 -3.5151598 0 325100 -3.5151599 -3.5151599 -0.0028002152 0.001445582 0.0032182496 -0.013064477 -3.5151599 0 325200 -3.5151599 -3.5151599 -1.6263008e-05 -5.2354495e-05 -1.8831094e-05 2.2396564e-05 -3.5151599 0 325257 -3.5151599 -3.5151599 1.8376204e-08 -4.7343629e-08 1.3359875e-07 -3.1126512e-08 -3.5151599 0 Loop time of 0.794692 on 1 procs for 355 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51505544703 -3.51515986112 -3.51515986112 Force two-norm initial, final = 0.0269263 1.29284e-10 Force max component initial, final = 0.0211689 2.82865e-11 Final line search alpha, max atom move = 0.5 1.41432e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65282 | 0.65282 | 0.65282 | 0.0 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 5.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.101 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 325257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325257 -3.5162807 -3.5162807 -74.878307 58.059215 -62.635622 -220.05851 -3.5162807 0 325300 -3.5163405 -3.5163405 1.2845411 -10.613727 10.081191 4.386159 -3.5163405 0 325400 -3.5163418 -3.5163418 0.033316212 -0.13735287 0.23752581 -0.00022430428 -3.5163418 0 325500 -3.5163418 -3.5163418 0.0070288277 0.0097657231 0.0093508195 0.0019699406 -3.5163418 0 325600 -3.5163418 -3.5163418 0.00061345103 0.000719042 0.00054434268 0.00057696841 -3.5163418 0 325613 -3.5163418 -3.5163418 1.5136522e-07 -5.2394029e-07 1.0000396e-06 -2.2003662e-08 -3.5163418 0 Loop time of 0.729757 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51628074179 -3.51634176113 -3.51634176113 Force two-norm initial, final = 0.0210668 8.20039e-09 Force max component initial, final = 0.0161929 1.60537e-09 Final line search alpha, max atom move = 0.5 8.02683e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60521 | 0.60521 | 0.60521 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0322 | 0.0322 | 0.0322 | 0.0 | 4.41 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.07 Other | | 0.09168 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 325613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325613 -3.5168305 -3.5168305 -31.613985 57.899473 -55.755973 -96.985456 -3.5168305 0 325700 -3.5168426 -3.5168426 0.22812554 -0.40639956 1.3832914 -0.29251524 -3.5168426 0 325800 -3.5168426 -3.5168426 0.041284714 0.040054307 0.12899162 -0.045191785 -3.5168426 0 325900 -3.5168426 -3.5168426 0.00067810629 0.0022369234 -0.00031457246 0.0001119679 -3.5168426 0 326000 -3.5168426 -3.5168426 -6.4697607e-05 -0.00010127949 -6.1942164e-05 -3.0871165e-05 -3.5168426 0 326100 -3.5168426 -3.5168426 -3.9404826e-06 -6.3546447e-06 -3.8963809e-06 -1.5704222e-06 -3.5168426 0 326200 -3.5168426 -3.5168426 -3.9060098e-07 -6.8008333e-07 -6.5565704e-07 1.6393744e-07 -3.5168426 0 326216 -3.5168426 -3.5168426 -8.3539745e-09 2.6043709e-08 -3.6167144e-09 -4.7488919e-08 -3.5168426 0 Loop time of 1.26212 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 = -3.51683049539 -3.51684259682 -3.51684259682 Force two-norm initial, final = 0.010674 5.75516e-12 Force max component initial, final = 0.00713503 3.49379e-12 Final line search alpha, max atom move = 1 3.49379e-12 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 82.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063335 | 0.063335 | 0.063335 | 0.0 | 5.02 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.1587 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 326216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326216 -3.5164404 -3.5164404 26.998169 51.482729 -43.746214 73.257992 -3.5164404 0 326300 -3.5164469 -3.5164469 0.045756775 -0.2693827 -0.0061134026 0.41276643 -3.5164469 0 326400 -3.5164469 -3.5164469 -0.00039000594 -0.00055790108 -0.00038901323 -0.0002231035 -3.5164469 0 326500 -3.5164469 -3.5164469 5.1312814e-07 2.6462186e-06 6.9035916e-07 -1.7971934e-06 -3.5164469 0 326600 -3.5164469 -3.5164469 1.5145196e-08 4.5706204e-09 4.2386515e-09 3.6626317e-08 -3.5164469 0 326607 -3.5164469 -3.5164469 -1.1996895e-08 -1.5037639e-09 6.0075484e-09 -4.0494471e-08 -3.5164469 0 Loop time of 0.835604 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 = -3.5164403948 -3.51644690097 -3.51644690097 Force two-norm initial, final = 0.00835989 3.42935e-12 Force max component initial, final = 0.00538895 2.97878e-12 Final line search alpha, max atom move = 1 2.97878e-12 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.687 | 0.687 | 0.687 | 0.0 | 82.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041983 | 0.041983 | 0.041983 | 0.0 | 5.02 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.1057 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 326607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326607 -3.5150891 -3.5150891 92.029433 41.00041 -25.128036 260.21593 -3.5150891 0 326700 -3.515163 -3.515163 0.39806199 -0.50380126 0.61853291 1.0794543 -3.515163 0 326800 -3.5151631 -3.5151631 -0.020592027 0.01554316 -0.023690794 -0.053628448 -3.5151631 0 326844 -3.5151631 -3.5151631 -0.0071573801 -0.00091581718 -0.0023328295 -0.018223494 -3.5151631 0 Loop time of 0.493187 on 1 procs for 237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51508911852 -3.51516306099 -3.51516306099 Force two-norm initial, final = 0.0240498 1.49102e-06 Force max component initial, final = 0.0191432 1.34056e-06 Final line search alpha, max atom move = 1 1.34056e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40646 | 0.40646 | 0.40646 | 0.0 | 82.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 4.81 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.08 Other | | 0.06251 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 326844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326844 -3.5130425 -3.5130425 142.41258 23.659717 -8.488176 412.0662 -3.5130425 0 326900 -3.5132196 -3.5132196 -0.21331703 -2.1288035 4.6281494 -3.139297 -3.5132196 0 327000 -3.5132198 -3.5132198 -1.7858437 -1.2775804 -1.8128102 -2.2671405 -3.5132198 0 327100 -3.5132198 -3.5132198 -0.014823813 -0.023703735 0.034289523 -0.055057228 -3.5132198 0 327200 -3.5132198 -3.5132198 0.0010603854 0.0010626573 0.0010338099 0.0010846891 -3.5132198 0 327233 -3.5132198 -3.5132198 0.0002145874 0.0002322446 0.00022070654 0.00019081105 -3.5132198 0 Loop time of 0.985907 on 1 procs for 389 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51304246073 -3.51321982521 -3.51321982521 Force two-norm initial, final = 0.0376949 3.57955e-08 Force max component initial, final = 0.0303219 1.7098e-08 Final line search alpha, max atom move = 0.5 8.549e-09 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80372 | 0.80372 | 0.80372 | 0.0 | 81.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042162 | 0.042162 | 0.042162 | 0.0 | 4.28 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.08 Other | | 0.1391 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 327233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327233 -3.510683 -3.510683 170.35698 2.5912843 5.2884214 503.19124 -3.510683 0 327300 -3.5109367 -3.5109367 1.2920114 0.041194336 1.0129995 2.8218405 -3.5109367 0 327400 -3.5109368 -3.5109368 0.014197566 0.041946534 -0.036489431 0.037135596 -3.5109368 0 327500 -3.5109368 -3.5109368 0.00063048645 -0.0038921381 0.003138583 0.0026450145 -3.5109368 0 327595 -3.5109368 -3.5109368 1.1191787e-05 1.0297784e-05 7.9753485e-06 1.5302229e-05 -3.5109368 0 Loop time of 0.724428 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51068303193 -3.5109368081 -3.5109368081 Force two-norm initial, final = 0.045853 1.80549e-09 Force max component initial, final = 0.0370419 1.12637e-09 Final line search alpha, max atom move = 1 1.12637e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59734 | 0.59734 | 0.59734 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 4.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.09063 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 327595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327595 -3.5083094 -3.5083094 180.61389 -8.8723995 12.43604 538.27803 -3.5083094 0 327600 -3.5085115 -3.5085115 -34.510668 -14.604891 7.468896 -96.39601 -3.5085115 0 327700 -3.508589 -3.508589 3.6705269 3.7206664 0.3906778 6.9002366 -3.508589 0 327800 -3.5085891 -3.5085891 0.084136857 -0.17374277 0.0079094946 0.41824385 -3.5085891 0 327900 -3.5085891 -3.5085891 0.014333716 0.0098128572 0.026971695 0.0062165947 -3.5085891 0 327955 -3.5085891 -3.5085891 7.1132139e-06 -0.00012961345 -0.00012268388 0.00027363697 -3.5085891 0 Loop time of 0.780513 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50830941099 -3.50858910939 -3.50858910939 Force two-norm initial, final = 0.0487586 2.99285e-07 Force max component initial, final = 0.0396436 6.09741e-08 Final line search alpha, max atom move = 0.5 3.0487e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63915 | 0.63915 | 0.63915 | 0.0 | 81.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 5.16 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.1001 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 327955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327955 -3.5060952 -3.5060952 172.27796 -21.324453 15.496332 522.662 -3.5060952 0 328000 -3.5063527 -3.5063527 7.0911181 -5.2455258 36.180767 -9.6618874 -3.5063527 0 328100 -3.5063557 -3.5063557 0.94888031 1.3171835 1.3680159 0.16144153 -3.5063557 0 328200 -3.5063557 -3.5063557 0.060959704 0.017983729 0.07267042 0.092224964 -3.5063557 0 328300 -3.5063557 -3.5063557 0.001752047 0.0036666516 -0.0026499772 0.0042394667 -3.5063557 0 328311 -3.5063557 -3.5063557 3.7883902e-05 5.9252037e-05 2.4365379e-05 3.0034291e-05 -3.5063557 0 Loop time of 0.749458 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50609520847 -3.50635572759 -3.50635572759 Force two-norm initial, final = 0.0472061 1.68072e-07 Force max component initial, final = 0.0385134 4.45414e-08 Final line search alpha, max atom move = 0.5 2.22707e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61808 | 0.61808 | 0.61808 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036652 | 0.036652 | 0.036652 | 0.0 | 4.89 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.09393 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 328311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328311 -3.5056156 -3.5056156 51.989207 12.202039 -15.21418 158.97976 -3.5056156 0 328400 -3.5056417 -3.5056417 0.26246934 -0.14401121 0.25653858 0.67488066 -3.5056417 0 328500 -3.5056417 -3.5056417 0.0071360992 0.0024201032 0.0065492677 0.012438927 -3.5056417 0 328594 -3.5056417 -3.5056417 7.8703738e-05 -0.00094497884 0.00010736125 0.0010737288 -3.5056417 0 Loop time of 0.583004 on 1 procs for 283 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50561560721 -3.50564170242 -3.50564170242 Force two-norm initial, final = 0.0143637 1.08162e-07 Force max component initial, final = 0.0117207 7.91595e-08 Final line search alpha, max atom move = 1 7.91595e-08 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48067 | 0.48067 | 0.48067 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028782 | 0.028782 | 0.028782 | 0.0 | 4.94 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.09 Other | | 0.07297 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 328594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328594 -3.5033952 -3.5033952 162.07791 -22.5747 12.545787 496.26265 -3.5033952 0 328600 -3.503559 -3.503559 72.323502 51.654322 38.281516 127.03467 -3.503559 0 328700 -3.503621 -3.503621 2.1151386 -0.27983217 3.0050107 3.6202374 -3.503621 0 328800 -3.503621 -3.503621 0.010422463 0.017621546 0.0074344807 0.0062113623 -3.503621 0 328900 -3.503621 -3.503621 9.3769652e-06 -1.0739535e-05 5.4497292e-05 -1.5626862e-05 -3.503621 0 329000 -3.503621 -3.503621 1.6581831e-07 1.0978332e-07 1.372039e-07 2.5046771e-07 -3.503621 0 329100 -3.503621 -3.503621 2.8552198e-09 5.0193706e-09 2.2624797e-09 1.2838091e-09 -3.503621 0 329138 -3.503621 -3.503621 2.5648809e-11 -2.2851023e-10 -3.4073724e-11 3.3953038e-10 -3.503621 0 Loop time of 1.13238 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5033951542 -3.50362103677 -3.50362103677 Force two-norm initial, final = 0.0443324 8.11206e-14 Force max component initial, final = 0.036593 2.50354e-14 Final line search alpha, max atom move = 1 2.50354e-14 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92984 | 0.92984 | 0.92984 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057079 | 0.057079 | 0.057079 | 0.0 | 5.04 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.09 Other | | 0.1442 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 329138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329138 -3.5017122 -3.5017122 136.32538 -27.47359 12.135817 424.31391 -3.5017122 0 329200 -3.5018824 -3.5018824 -4.1361773 -8.5052979 -2.4769128 -1.4263213 -3.5018824 0 329300 -3.5018826 -3.5018826 -0.023295705 -0.052608789 -0.034932015 0.017653688 -3.5018826 0 329400 -3.5018826 -3.5018826 -0.00017002381 -9.4545346e-05 -0.00024490526 -0.00017062081 -3.5018826 0 329493 -3.5018826 -3.5018826 -1.6870292e-08 -2.9957904e-07 1.0485882e-07 1.4410934e-07 -3.5018826 0 Loop time of 0.743459 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50171218865 -3.50188258177 -3.50188258177 Force two-norm initial, final = 0.0380156 1.65457e-10 Force max component initial, final = 0.0313034 3.0552e-11 Final line search alpha, max atom move = 0.5 1.5276e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60867 | 0.60867 | 0.60867 | 0.0 | 81.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 5.35 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.09409 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 329493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329493 -3.5003101 -3.5003101 112.54999 -27.952094 9.0653566 356.53671 -3.5003101 0 329500 -3.5004029 -3.5004029 -130.73339 -142.5008 -217.78072 -31.918651 -3.5004029 0 329600 -3.5004315 -3.5004315 0.039297199 0.27039513 0.033849612 -0.18635315 -3.5004315 0 329700 -3.5004315 -3.5004315 0.00047327967 0.00088358008 0.00032929454 0.00020696439 -3.5004315 0 329800 -3.5004315 -3.5004315 1.8555612e-06 -1.0637079e-06 -6.1983975e-06 1.2828789e-05 -3.5004315 0 329849 -3.5004315 -3.5004315 9.8347321e-09 3.8685538e-09 1.4676922e-08 1.0958721e-08 -3.5004315 0 Loop time of 0.715634 on 1 procs for 356 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50031010443 -3.50043149347 -3.50043149347 Force two-norm initial, final = 0.0318745 3.64678e-11 Force max component initial, final = 0.0263148 7.52844e-12 Final line search alpha, max atom move = 0.5 3.76422e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59378 | 0.59378 | 0.59378 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 4.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.08706 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 329849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329849 -3.4991837 -3.4991837 89.745169 -25.795966 8.1214907 286.90998 -3.4991837 0 329900 -3.4992635 -3.4992635 -5.9914811 -8.9198711 -3.1569479 -5.8976244 -3.4992635 0 330000 -3.4992636 -3.4992636 -0.0092129351 -0.0033792282 -0.010651214 -0.013608363 -3.4992636 0 330100 -3.4992636 -3.4992636 -5.6109089e-06 0.00020748469 -0.00010738643 -0.00011693098 -3.4992636 0 330154 -3.4992636 -3.4992636 1.3759113e-06 -3.172643e-06 8.0927401e-07 6.4911028e-06 -3.4992636 0 Loop time of 0.637567 on 1 procs for 305 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 = -3.49918367566 -3.49926363213 -3.49926363213 Force two-norm initial, final = 0.0256361 5.58342e-10 Force max component initial, final = 0.0211839 4.79267e-10 Final line search alpha, max atom move = 1 4.79267e-10 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52509 | 0.52509 | 0.52509 | 0.0 | 82.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 5.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.07986 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 330154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330154 -3.4983222 -3.4983222 69.213872 -20.21151 7.2056937 220.64743 -3.4983222 0 330200 -3.4983698 -3.4983698 3.2594317 2.7216026 4.8341344 2.222558 -3.4983698 0 330300 -3.4983698 -3.4983698 0.033142717 -0.076212375 -0.099586172 0.2752267 -3.4983698 0 330400 -3.4983698 -3.4983698 -0.0038701109 0.018573396 0.010744524 -0.040928253 -3.4983698 0 330500 -3.4983698 -3.4983698 0.0005698172 -0.00074856773 -0.0008011133 0.0032591326 -3.4983698 0 330600 -3.4983698 -3.4983698 0.0001190269 0.00015132753 0.00011919576 8.6557399e-05 -3.4983698 0 330700 -3.4983698 -3.4983698 2.9857255e-07 2.5150054e-07 1.8148674e-07 4.6273038e-07 -3.4983698 0 330720 -3.4983698 -3.4983698 -2.48255e-07 -2.1866216e-07 -2.6480357e-07 -2.6129926e-07 -3.4983698 0 Loop time of 1.17951 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 = -3.49832218197 -3.49836984012 -3.49836984012 Force two-norm initial, final = 0.0196582 3.37997e-11 Force max component initial, final = 0.0162965 1.9562e-11 Final line search alpha, max atom move = 1 1.9562e-11 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96771 | 0.96771 | 0.96771 | 0.0 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060164 | 0.060164 | 0.060164 | 0.0 | 5.10 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.08 Other | | 0.1504 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 330720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330720 -3.4977171 -3.4977171 47.98353 -15.670347 4.5691326 155.0518 -3.4977171 0 330800 -3.4977409 -3.4977409 0.12189849 0.36044715 -0.21324529 0.21849361 -3.4977409 0 330900 -3.4977409 -3.4977409 0.0019898884 0.0017069331 -0.0083343772 0.012597109 -3.4977409 0 331000 -3.4977409 -3.4977409 1.3846554e-05 -1.477869e-05 1.1176374e-05 4.5141977e-05 -3.4977409 0 331078 -3.4977409 -3.4977409 -4.736378e-08 -2.7626885e-08 -6.4211757e-08 -5.0252697e-08 -3.4977409 0 Loop time of 0.775137 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49771705574 -3.49774088618 -3.49774088618 Force two-norm initial, final = 0.0137928 5.4315e-11 Force max component initial, final = 0.0114545 1.27838e-11 Final line search alpha, max atom move = 0.5 6.39189e-12 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63444 | 0.63444 | 0.63444 | 0.0 | 81.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040406 | 0.040406 | 0.040406 | 0.0 | 5.21 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.09946 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 331078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331078 -3.4973594 -3.4973594 28.013328 -9.4116857 2.2519119 91.199759 -3.4973594 0 331100 -3.4973673 -3.4973673 -6.9745775 -6.4758679 -2.085937 -12.361928 -3.4973673 0 331200 -3.4973678 -3.4973678 -0.22302032 -0.30462118 -0.16989426 -0.1945455 -3.4973678 0 331300 -3.4973678 -3.4973678 -0.0029404199 -0.0052018884 -0.0014404663 -0.0021789049 -3.4973678 0 331309 -3.4973678 -3.4973678 0.00084996799 0.0021431061 -8.2265382e-05 0.00048906324 -3.4973678 0 Loop time of 0.488557 on 1 procs for 231 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 = -3.49735938185 -3.49736775619 -3.49736775619 Force two-norm initial, final = 0.00810374 2.17158e-07 Force max component initial, final = 0.00673861 1.58369e-07 Final line search alpha, max atom move = 1 1.58369e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4056 | 0.4056 | 0.4056 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022014 | 0.022014 | 0.022014 | 0.0 | 4.51 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.06048 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 331309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331309 -3.4972471 -3.4972471 10.242296 -0.56808882 1.3885926 29.906383 -3.4972471 0 331400 -3.497248 -3.497248 -0.12739078 -0.089076419 -0.10401556 -0.18908038 -3.497248 0 331500 -3.497248 -3.497248 0.0025149617 0.0027323941 0.0028454153 0.0019670758 -3.497248 0 331589 -3.497248 -3.497248 -4.5314016e-05 -3.8168504e-05 -1.4713885e-05 -8.3059659e-05 -3.497248 0 Loop time of 0.603304 on 1 procs for 280 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49724710578 -3.49724800885 -3.49724800885 Force two-norm initial, final = 0.0026385 7.26512e-09 Force max component initial, final = 0.00220997 6.13781e-09 Final line search alpha, max atom move = 1 6.13781e-09 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4952 | 0.4952 | 0.4952 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031238 | 0.031238 | 0.031238 | 0.0 | 5.18 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.07618 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 331589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331589 -3.4973778 -3.4973778 -8.4708939 3.7146663 0.78725393 -29.914602 -3.4973778 0 331600 -3.4973787 -3.4973787 0.51377018 6.1971762 -7.309726 2.6538603 -3.4973787 0 331700 -3.4973788 -3.4973788 0.031541262 0.074023938 0.018308729 0.0022911203 -3.4973788 0 331800 -3.4973788 -3.4973788 0.0071156252 0.00034295769 0.015929118 0.0050748001 -3.4973788 0 331857 -3.4973788 -3.4973788 -0.002732013 -0.0055681392 -0.0024662497 -0.00016165001 -3.4973788 0 Loop time of 0.534396 on 1 procs for 268 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49737781643 -3.49737877679 -3.49737877679 Force two-norm initial, final = 0.002679 5.57025e-07 Force max component initial, final = 0.00221066 4.11464e-07 Final line search alpha, max atom move = 1 4.11464e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44302 | 0.44302 | 0.44302 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 4.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.08 Other | | 0.06535 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108858 ave 108858 max 108858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108858 Ave neighs/atom = 938.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 331857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331857 -3.4977521 -3.4977521 -26.736273 10.014025 -1.3307151 -88.892129 -3.4977521 0 331900 -3.4977605 -3.4977605 -1.5680878 -0.25429887 -1.1794917 -3.2704728 -3.4977605 0 332000 -3.4977606 -3.4977606 0.061300266 0.11748968 0.085862779 -0.019451665 -3.4977606 0 332100 -3.4977606 -3.4977606 -0.013165287 -0.033537695 -0.0073160835 0.0013579164 -3.4977606 0 332200 -3.4977606 -3.4977606 0.0010137824 0.0013240435 0.0010483028 0.00066900089 -3.4977606 0 332300 -3.4977606 -3.4977606 2.0463628e-05 -2.0177365e-05 6.7658302e-05 1.3909949e-05 -3.4977606 0 332400 -3.4977606 -3.4977606 5.3201373e-07 1.6122234e-07 7.5810523e-07 6.7671362e-07 -3.4977606 0 332466 -3.4977606 -3.4977606 2.86382e-09 4.8394959e-09 -2.7665704e-10 4.0286213e-09 -3.4977606 0 Loop time of 1.25959 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 = -3.49775214428 -3.49776058638 -3.49776058638 Force two-norm initial, final = 0.0079072 4.90811e-13 Force max component initial, final = 0.00656881 3.5758e-13 Final line search alpha, max atom move = 1 3.5758e-13 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 82.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064385 | 0.064385 | 0.064385 | 0.0 | 5.11 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.09 Other | | 0.1565 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 332466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332466 -3.4983759 -3.4983759 -44.744713 15.456579 -3.4856435 -146.20508 -3.4983759 0 332500 -3.4983989 -3.4983989 -0.50114654 0.78351997 -1.1586323 -1.1283273 -3.4983989 0 332600 -3.4983991 -3.4983991 -0.0052995248 -0.0039059455 -0.021659928 0.0096672993 -3.4983991 0 332632 -3.4983991 -3.4983991 -0.0010971686 -0.0017156271 -0.00083038891 -0.0007454896 -3.4983991 0 Loop time of 0.361982 on 1 procs for 166 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49837589417 -3.4983991439 -3.4983991439 Force two-norm initial, final = 0.0130039 3.32265e-07 Force max component initial, final = 0.0108029 1.26741e-07 Final line search alpha, max atom move = 0.5 6.33705e-08 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29586 | 0.29586 | 0.29586 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 5.71 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.12 Other | | 0.04492 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 332632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332632 -3.4992559 -3.4992559 -64.481408 16.422553 -6.8460352 -203.02074 -3.4992559 0 332700 -3.4993015 -3.4993015 0.24690441 0.85486289 0.13082593 -0.2449756 -3.4993015 0 332800 -3.4993015 -3.4993015 0.0047127228 -0.021182283 0.011610391 0.02371006 -3.4993015 0 332900 -3.4993015 -3.4993015 -0.00020230239 -1.5824643e-05 -0.00035833172 -0.00023275081 -3.4993015 0 333000 -3.4993015 -3.4993015 8.9575096e-08 2.769574e-06 -1.0335791e-06 -1.4672696e-06 -3.4993015 0 333003 -3.4993015 -3.4993015 6.0064842e-07 1.4577431e-06 -2.1848717e-07 5.6268936e-07 -3.4993015 0 Loop time of 0.768258 on 1 procs for 371 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49925590127 -3.4993015245 -3.4993015245 Force two-norm initial, final = 0.018039 1.7846e-09 Force max component initial, final = 0.0149983 4.13258e-10 Final line search alpha, max atom move = 0.5 2.06629e-10 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63507 | 0.63507 | 0.63507 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035407 | 0.035407 | 0.035407 | 0.0 | 4.61 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.07 Other | | 0.09709 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 333003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333003 -3.5004021 -3.5004021 -81.380471 20.772876 -7.3414721 -257.57282 -3.5004021 0 333100 -3.5004771 -3.5004771 -0.012777379 -0.22144736 -0.62761999 0.81073521 -3.5004771 0 333200 -3.5004771 -3.5004771 -0.0023359094 -0.0027937655 -0.0071342681 0.0029203054 -3.5004771 0 333300 -3.5004771 -3.5004771 -2.4386336e-05 -2.3152874e-05 -4.0526201e-05 -9.4799327e-06 -3.5004771 0 333358 -3.5004771 -3.5004771 1.1276346e-08 -1.1644352e-06 8.4249345e-07 3.5577081e-07 -3.5004771 0 Loop time of 0.769987 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50040208831 -3.50047710673 -3.50047710673 Force two-norm initial, final = 0.0229207 2.1279e-10 Force max component initial, final = 0.0190236 8.59721e-11 Final line search alpha, max atom move = 0.5 4.29861e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63056 | 0.63056 | 0.63056 | 0.0 | 81.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041249 | 0.041249 | 0.041249 | 0.0 | 5.36 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.09735 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 333358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333358 -3.5018238 -3.5018238 -99.565494 21.948899 -9.8197794 -310.8256 -3.5018238 0 333400 -3.5019339 -3.5019339 1.6454874 -0.97903378 6.6172975 -0.70180168 -3.5019339 0 333500 -3.5019353 -3.5019353 0.0079110314 -0.010047841 0.034873272 -0.0010923362 -3.5019353 0 333600 -3.5019353 -3.5019353 -9.7124458e-05 0.0002076664 -0.00054389463 4.485486e-05 -3.5019353 0 333700 -3.5019353 -3.5019353 -6.4300328e-05 -0.00014735408 -2.4443215e-05 -2.1103694e-05 -3.5019353 0 333740 -3.5019353 -3.5019353 -9.3524166e-08 5.0425086e-09 -2.0413377e-07 -8.1481241e-08 -3.5019353 0 Loop time of 0.805529 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50182376217 -3.50193527586 -3.50193527586 Force two-norm initial, final = 0.0276944 2.73988e-10 Force max component initial, final = 0.0229495 6.52758e-11 Final line search alpha, max atom move = 0.5 3.26379e-11 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66265 | 0.66265 | 0.66265 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 5.05 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.1012 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 333740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333740 -3.5035279 -3.5035279 -115.64749 22.033754 -10.24507 -358.73115 -3.5035279 0 333800 -3.5036804 -3.5036804 3.9985199 1.054402 10.864445 0.076712946 -3.5036804 0 333900 -3.5036807 -3.5036807 -0.053846715 -0.040841879 0.014243515 -0.13494178 -3.5036807 0 334000 -3.5036807 -3.5036807 0.00016177783 -0.00059777107 0.0011745894 -9.1484887e-05 -3.5036807 0 334095 -3.5036807 -3.5036807 2.1986091e-07 2.5136884e-06 -1.2857033e-06 -5.6840234e-07 -3.5036807 0 Loop time of 0.713174 on 1 procs for 355 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50352785419 -3.50368072745 -3.50368072745 Force two-norm initial, final = 0.0320734 1.29845e-09 Force max component initial, final = 0.0264764 2.86293e-10 Final line search alpha, max atom move = 0.5 1.43146e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 4.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.08601 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 334095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334095 -3.5055088 -3.5055088 -132.31667 19.512671 -11.222614 -405.24007 -3.5055088 0 334100 -3.5056347 -3.5056347 -57.44529 -44.698639 -43.417569 -84.219661 -3.5056347 0 334200 -3.5057072 -3.5057072 0.82031153 -1.0555725 0.53682035 2.9796868 -3.5057072 0 334300 -3.5057072 -3.5057072 0.0040734347 0.016891991 -0.012649066 0.007977379 -3.5057072 0 334400 -3.5057072 -3.5057072 0.0014216493 0.0026794087 0.0016999681 -0.0001144288 -3.5057072 0 334452 -3.5057072 -3.5057072 1.0285563e-06 5.0784516e-07 1.8202383e-06 7.5758528e-07 -3.5057072 0 Loop time of 0.774046 on 1 procs for 357 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50550875827 -3.50570724919 -3.50570724919 Force two-norm initial, final = 0.0362476 6.3202e-09 Force max component initial, final = 0.0298958 1.24962e-09 Final line search alpha, max atom move = 0.5 6.24809e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64488 | 0.64488 | 0.64488 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030788 | 0.030788 | 0.030788 | 0.0 | 3.98 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.06 Other | | 0.09782 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 334452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334452 -3.5077408 -3.5077408 -144.07071 14.439076 -8.8108898 -437.84032 -3.5077408 0 334500 -3.507976 -3.507976 -15.830539 -10.237574 -4.7684948 -32.48555 -3.507976 0 334600 -3.5079778 -3.5079778 0.083864787 -0.13779054 0.060882298 0.3285026 -3.5079778 0 334700 -3.5079778 -3.5079778 0.00075697103 0.00078148349 0.0019704288 -0.0004809992 -3.5079778 0 334800 -3.5079778 -3.5079778 -2.1662356e-05 -3.0746487e-05 -1.2927697e-05 -2.1312884e-05 -3.5079778 0 334807 -3.5079778 -3.5079778 1.2995753e-07 9.2494666e-07 -1.2169194e-06 6.8184535e-07 -3.5079778 0 Loop time of 0.765019 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50774079129 -3.5079777619 -3.5079777619 Force two-norm initial, final = 0.0393294 3.99003e-10 Force max component initial, final = 0.0322846 9.96274e-11 Final line search alpha, max atom move = 0.5 4.98137e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62845 | 0.62845 | 0.62845 | 0.0 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041345 | 0.041345 | 0.041345 | 0.0 | 5.40 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.09436 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 334807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334807 -3.5101442 -3.5101442 -151.22712 5.4492549 -4.8475842 -454.28302 -3.5101442 0 334900 -3.5104045 -3.5104045 3.1687915 1.0721335 -0.42008148 8.8543224 -3.5104045 0 335000 -3.5104048 -3.5104048 0.32252194 0.39642974 0.2376295 0.33350657 -3.5104048 0 335100 -3.5104048 -3.5104048 0.008819911 0.02258001 0.028731111 -0.024851388 -3.5104048 0 335200 -3.5104048 -3.5104048 -0.00028517319 -0.00029688678 -0.0001996801 -0.00035895269 -3.5104048 0 335300 -3.5104048 -3.5104048 9.9452285e-07 2.6868335e-07 1.5581137e-06 1.1567715e-06 -3.5104048 0 335400 -3.5104048 -3.5104048 1.7675358e-09 5.081201e-09 2.7818412e-09 -2.5604347e-09 -3.5104048 0 335461 -3.5104048 -3.5104048 8.8532152e-10 -1.264135e-10 2.3531529e-09 4.2922513e-10 -3.5104048 0 Loop time of 1.34274 on 1 procs for 654 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 = -3.51014424031 -3.51040476038 -3.51040476038 Force two-norm initial, final = 0.0409613 1.88287e-13 Force max component initial, final = 0.0334794 1.73337e-13 Final line search alpha, max atom move = 1 1.73337e-13 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066222 | 0.066222 | 0.066222 | 0.0 | 4.93 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.08 Other | | 0.1666 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 335461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335461 -3.5125782 -3.5125782 -151.43501 -7.6119959 -1.735673 -444.95736 -3.5125782 0 335500 -3.5128265 -3.5128265 32.766439 51.183996 39.286286 7.8290339 -3.5128265 0 335600 -3.5128309 -3.5128309 -3.0956023 -2.6624948 -3.3223447 -3.3019675 -3.5128309 0 335700 -3.5128309 -3.5128309 -0.25487053 -0.38676626 -0.17926525 -0.19858008 -3.5128309 0 335800 -3.5128309 -3.5128309 -0.028013142 -0.01115521 -0.04822667 -0.024657545 -3.5128309 0 335900 -3.5128309 -3.5128309 -0.00014129324 -0.00032113945 -0.0001267023 2.3962038e-05 -3.5128309 0 336000 -3.5128309 -3.5128309 -6.0676167e-07 -6.7989193e-07 -3.7166265e-07 -7.6873044e-07 -3.5128309 0 336025 -3.5128309 -3.5128309 1.3957113e-07 7.3053446e-08 1.298556e-07 2.1580435e-07 -3.5128309 0 Loop time of 1.15356 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51257822035 -3.51283092872 -3.51283092872 Force two-norm initial, final = 0.0402603 2.21912e-11 Force max component initial, final = 0.0327745 1.58968e-11 Final line search alpha, max atom move = 1 1.58968e-11 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95471 | 0.95471 | 0.95471 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053386 | 0.053386 | 0.053386 | 0.0 | 4.63 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.07 Other | | 0.1443 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 336025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336025 -3.5148056 -3.5148056 -136.69207 -25.42312 10.979939 -395.63302 -3.5148056 0 336100 -3.5150045 -3.5150045 1.0130771 0.73630908 -0.16719974 2.4701218 -3.5150045 0 336200 -3.5150046 -3.5150046 -0.14228016 -0.16431001 -0.24618304 -0.016347448 -3.5150046 0 336300 -3.5150046 -3.5150046 -0.0019114843 0.0056917059 0.00055453151 -0.01198069 -3.5150046 0 336380 -3.5150046 -3.5150046 5.3209757e-07 1.9877393e-05 -1.4609877e-05 -3.671223e-06 -3.5150046 0 Loop time of 0.90671 on 1 procs for 355 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5148056383 -3.5150045556 -3.5150045556 Force two-norm initial, final = 0.0359469 4.08515e-09 Force max component initial, final = 0.0291263 1.46258e-09 Final line search alpha, max atom move = 0.5 7.3129e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74377 | 0.74377 | 0.74377 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045615 | 0.045615 | 0.045615 | 0.0 | 5.03 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.07 Other | | 0.1165 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 336380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336380 -3.5165005 -3.5165005 -101.77527 -43.217432 26.983982 -289.09235 -3.5165005 0 336400 -3.5166005 -3.5166005 -9.5046534 -8.48273 6.0266676 -26.057898 -3.5166005 0 336500 -3.5166071 -3.5166071 0.180607 -0.046491922 -0.24203334 0.83034628 -3.5166071 0 336600 -3.5166071 -3.5166071 -0.009330741 -0.0023668424 0.0071282072 -0.032753588 -3.5166071 0 336700 -3.5166071 -3.5166071 -0.0012126042 -0.0020598481 -0.001169568 -0.00040839662 -3.5166071 0 336736 -3.5166071 -3.5166071 2.3241064e-07 -3.3921282e-06 2.4888032e-06 1.6005569e-06 -3.5166071 0 Loop time of 0.869927 on 1 procs for 356 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51650046603 -3.51660708288 -3.51660708288 Force two-norm initial, final = 0.0266834 2.80146e-08 Force max component initial, final = 0.0212735 7.92073e-09 Final line search alpha, max atom move = 0.5 3.96036e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71304 | 0.71304 | 0.71304 | 0.0 | 81.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044986 | 0.044986 | 0.044986 | 0.0 | 5.17 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.1112 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 336736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336736 -3.5173401 -3.5173401 -48.391202 -58.14935 48.614789 -135.63904 -3.5173401 0 336800 -3.5173635 -3.5173635 2.6576924 3.6133135 2.5823516 1.7774121 -3.5173635 0 336900 -3.5173636 -3.5173636 0.85478815 0.75925767 0.84468551 0.96042126 -3.5173636 0 337000 -3.5173636 -3.5173636 0.02413479 0.11447759 0.022413909 -0.06448713 -3.5173636 0 337100 -3.5173636 -3.5173636 0.00044785905 0.0010012846 0.00075787265 -0.00041558015 -3.5173636 0 337104 -3.5173636 -3.5173636 -0.00082524563 8.1116922e-05 -0.0018998572 -0.00065699664 -3.5173636 0 Loop time of 0.825672 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51734008217 -3.5173635759 -3.5173635759 Force two-norm initial, final = 0.0136848 5.05783e-07 Force max component initial, final = 0.00997816 1.39727e-07 Final line search alpha, max atom move = 0.5 6.98635e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67868 | 0.67868 | 0.67868 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041952 | 0.041952 | 0.041952 | 0.0 | 5.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.1041 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 337104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337104 -3.5171952 -3.5171952 9.0768353 -72.813113 65.345134 34.698485 -3.5171952 0 337200 -3.5171974 -3.5171974 0.051169336 0.070502927 -0.034280556 0.11728564 -3.5171974 0 337300 -3.5171974 -3.5171974 0.00014862988 1.2202912e-05 0.00025053631 0.00018315043 -3.5171974 0 337400 -3.5171974 -3.5171974 4.6993643e-08 1.6176162e-07 3.643613e-08 -5.7216823e-08 -3.5171974 0 337465 -3.5171974 -3.5171974 1.3975836e-11 7.292227e-10 2.0380587e-10 -8.9110106e-10 -3.5171974 0 Loop time of 0.721566 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51719518907 -3.51719737544 -3.51719737544 Force two-norm initial, final = 0.00787178 1.13404e-13 Force max component initial, final = 0.00535566 6.55423e-14 Final line search alpha, max atom move = 1 6.55423e-14 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59929 | 0.59929 | 0.59929 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034366 | 0.034366 | 0.034366 | 0.0 | 4.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.08 Other | | 0.08721 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 337465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337465 -3.5162283 -3.5162283 61.858292 -78.302056 78.568522 185.30841 -3.5162283 0 337500 -3.516268 -3.516268 -1.3309975 -3.9256569 0.81981741 -0.88715305 -3.516268 0 337600 -3.5162685 -3.5162685 -0.0094367379 -0.14032942 0.014762171 0.097257033 -3.5162685 0 337700 -3.5162685 -3.5162685 -0.00040484163 -0.0023673806 0.0013506365 -0.00019778075 -3.5162685 0 337800 -3.5162685 -3.5162685 -4.6444502e-06 -1.10783e-06 -7.683985e-06 -5.1415358e-06 -3.5162685 0 337900 -3.5162685 -3.5162685 -2.5647264e-08 -6.5994255e-09 -4.2443072e-08 -2.7899294e-08 -3.5162685 0 338000 -3.5162685 -3.5162685 -3.281896e-09 -2.6926599e-09 -1.6562593e-09 -5.4967689e-09 -3.5162685 0 338022 -3.5162685 -3.5162685 9.7309263e-11 2.1159882e-09 2.7574004e-10 -2.0998005e-09 -3.5162685 0 Loop time of 1.16484 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51622832569 -3.51626851046 -3.51626851046 Force two-norm initial, final = 0.0189059 2.29941e-13 Force max component initial, final = 0.0136304 1.55699e-13 Final line search alpha, max atom move = 1 1.55699e-13 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96299 | 0.96299 | 0.96299 | 0.0 | 82.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058385 | 0.058385 | 0.058385 | 0.0 | 5.01 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.09 Other | | 0.1422 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 338022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338022 -3.5147839 -3.5147839 101.35197 -71.720829 82.987047 292.78968 -3.5147839 0 338100 -3.5148749 -3.5148749 -0.27640208 -0.049821351 -4.9915873 4.2122025 -3.5148749 0 338200 -3.5148751 -3.5148751 -0.35199773 0.22533922 -0.34923616 -0.93209625 -3.5148751 0 338300 -3.5148751 -3.5148751 0.053996917 0.056655993 0.045876487 0.059458271 -3.5148751 0 338400 -3.5148751 -3.5148751 0.0011953149 0.0057744627 -0.0014779278 -0.00071059017 -3.5148751 0 338500 -3.5148751 -3.5148751 -5.7777643e-06 3.2933109e-05 -4.5790482e-05 -4.47592e-06 -3.5148751 0 338600 -3.5148751 -3.5148751 -3.0609181e-06 -1.9121829e-06 1.7396162e-06 -9.0101877e-06 -3.5148751 0 338700 -3.5148751 -3.5148751 1.6090925e-08 -1.0377341e-08 3.5455247e-08 2.3194869e-08 -3.5148751 0 338745 -3.5148751 -3.5148751 1.7382118e-09 1.6699264e-09 -3.586726e-10 3.9033816e-09 -3.5148751 0 Loop time of 1.58085 on 1 procs for 723 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 = -3.51478394426 -3.51487513429 -3.51487513429 Force two-norm initial, final = 0.0278454 4.25276e-13 Force max component initial, final = 0.0215399 2.87144e-13 Final line search alpha, max atom move = 1 2.87144e-13 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3134 | 1.3134 | 1.3134 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075438 | 0.075438 | 0.075438 | 0.0 | 4.77 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.09 Other | | 0.1903 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 338745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338745 -3.5131893 -3.5131893 113.01016 -69.232023 78.505568 329.75693 -3.5131893 0 338800 -3.5133043 -3.5133043 -2.2947074 -2.7285144 -8.9000599 4.744452 -3.5133043 0 338900 -3.5133045 -3.5133045 -0.025113751 -0.027315009 -0.045467846 -0.0025583982 -3.5133045 0 338912 -3.5133045 -3.5133045 0.022258716 0.021030888 0.023290872 0.022454387 -3.5133045 0 Loop time of 0.382777 on 1 procs for 167 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 = -3.51318926585 -3.51330447655 -3.51330447655 Force two-norm initial, final = 0.0310855 2.8553e-06 Force max component initial, final = 0.0242662 1.71432e-06 Final line search alpha, max atom move = 1 1.71432e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31433 | 0.31433 | 0.31433 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 5.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.09 Other | | 0.04848 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 338912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338912 -3.5116556 -3.5116556 113.40529 -58.108187 69.649145 328.6749 -3.5116556 0 339000 -3.5117678 -3.5117678 1.4614817 2.7948478 -2.2736829 3.8632802 -3.5117678 0 339100 -3.5117681 -3.5117681 0.94355031 0.91516598 1.6433707 0.2721142 -3.5117681 0 339200 -3.5117681 -3.5117681 0.0050346778 0.064395306 -0.0050004853 -0.044290787 -3.5117681 0 339300 -3.5117681 -3.5117681 -0.0072882582 -0.0062443089 -0.0075823303 -0.0080381355 -3.5117681 0 339382 -3.5117681 -3.5117681 -0.0020345316 -0.0017702247 -0.0023250771 -0.002008293 -3.5117681 0 Loop time of 1.04524 on 1 procs for 470 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 = -3.51165562793 -3.51176814658 -3.51176814658 Force two-norm initial, final = 0.0306198 2.65935e-07 Force max component initial, final = 0.0241942 1.71197e-07 Final line search alpha, max atom move = 1 1.71197e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85726 | 0.85726 | 0.85726 | 0.0 | 82.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055526 | 0.055526 | 0.055526 | 0.0 | 5.31 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.09 Other | | 0.1313 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 339382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339382 -3.510305 -3.510305 99.542951 -50.194208 58.238218 290.58484 -3.510305 0 339400 -3.5103885 -3.5103885 11.256199 7.8683872 12.648019 13.252192 -3.5103885 0 339500 -3.5103946 -3.5103946 -0.073759736 -0.66961506 0.21249213 0.23584372 -3.5103946 0 339600 -3.5103946 -3.5103946 -0.041151776 -0.049889288 -0.048851124 -0.024714915 -3.5103946 0 339700 -3.5103946 -3.5103946 -0.00064437448 0.00035562856 -0.00062580771 -0.0016629443 -3.5103946 0 339744 -3.5103946 -3.5103946 -8.6109298e-07 1.1858801e-05 1.5192602e-05 -2.9634683e-05 -3.5103946 0 Loop time of 0.790834 on 1 procs for 362 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51030496863 -3.51039460512 -3.51039460512 Force two-norm initial, final = 0.027095 4.61011e-09 Force max component initial, final = 0.0213973 2.18209e-09 Final line search alpha, max atom move = 0.5 1.09104e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65303 | 0.65303 | 0.65303 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 4.80 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.09897 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 339744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339744 -3.509194 -3.509194 81.552937 -39.972055 44.818376 239.81249 -3.509194 0 339800 -3.5092555 -3.5092555 -4.3707333 -3.7938563 -8.1115791 -1.2067644 -3.5092555 0 339900 -3.5092556 -3.5092556 -0.035275163 -0.019961201 -0.037279736 -0.048584552 -3.5092556 0 340000 -3.5092556 -3.5092556 8.7447578e-05 9.4438233e-05 9.8356966e-05 6.9547534e-05 -3.5092556 0 340100 -3.5092556 -3.5092556 -1.6072359e-06 -1.4232038e-06 -2.272643e-06 -1.1258609e-06 -3.5092556 0 340200 -3.5092556 -3.5092556 7.0159413e-08 3.4627401e-08 1.2644317e-07 4.9407669e-08 -3.5092556 0 340280 -3.5092556 -3.5092556 5.0318004e-10 -1.2835078e-09 1.359788e-09 1.4332599e-09 -3.5092556 0 Loop time of 1.12734 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 = -3.5091939903 -3.50925561089 -3.50925561089 Force two-norm initial, final = 0.0223074 2.45276e-13 Force max component initial, final = 0.0176639 1.05568e-13 Final line search alpha, max atom move = 1 1.05568e-13 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92876 | 0.92876 | 0.92876 | 0.0 | 82.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056478 | 0.056478 | 0.056478 | 0.0 | 5.01 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.10 Other | | 0.1408 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 340280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340280 -3.5083522 -3.5083522 63.414776 -29.57539 34.224465 185.59525 -3.5083522 0 340300 -3.5083867 -3.5083867 1.2971111 25.979449 -27.442915 5.3547994 -3.5083867 0 340400 -3.5083886 -3.5083886 -0.31482704 -0.090241621 -0.3145364 -0.53970309 -3.5083886 0 340500 -3.5083886 -3.5083886 -0.014931375 -0.018474749 -0.0020003673 -0.024319008 -3.5083886 0 340600 -3.5083886 -3.5083886 -0.00059022769 -0.00098671269 -2.4407993e-05 -0.00075956238 -3.5083886 0 340641 -3.5083886 -3.5083886 -7.3939883e-08 -1.7953231e-06 2.5192799e-06 -9.4577637e-07 -3.5083886 0 Loop time of 0.786956 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50835223896 -3.50838858832 -3.50838858832 Force two-norm initial, final = 0.0171362 1.12195e-08 Force max component initial, final = 0.0136738 2.2676e-09 Final line search alpha, max atom move = 0.5 1.1338e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038133 | 0.038133 | 0.038133 | 0.0 | 4.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.08 Other | | 0.09911 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 340641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340641 -3.5077929 -3.5077929 41.786022 -21.512054 22.710639 124.15948 -3.5077929 0 340700 -3.5078092 -3.5078092 0.37291052 0.62523535 0.84853768 -0.35504148 -3.5078092 0 340800 -3.5078092 -3.5078092 -0.00045856774 0.0015259393 0.00532517 -0.0082268125 -3.5078092 0 340900 -3.5078092 -3.5078092 -2.5704349e-05 -1.3762674e-05 2.7921142e-05 -9.1271516e-05 -3.5078092 0 340996 -3.5078092 -3.5078092 7.8462286e-09 2.6849513e-08 -2.1138855e-08 1.7828028e-08 -3.5078092 0 Loop time of 0.831569 on 1 procs for 355 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50779285802 -3.50780920355 -3.50780920355 Force two-norm initial, final = 0.0114437 6.03535e-12 Force max component initial, final = 0.00914931 1.97885e-12 Final line search alpha, max atom move = 0.5 9.89425e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69739 | 0.69739 | 0.69739 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 4.55 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.08 Other | | 0.09552 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 340996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340996 -3.5075204 -3.5075204 21.058366 -9.0601368 10.774818 61.460418 -3.5075204 0 341000 -3.5075233 -3.5075233 -7.1631636 -7.4668192 -5.4255675 -8.5971042 -3.5075233 0 341100 -3.5075245 -3.5075245 0.19304317 0.22923709 0.25986265 0.090029778 -3.5075245 0 341200 -3.5075245 -3.5075245 -0.0038893175 -0.0027221464 -0.0046820213 -0.0042637847 -3.5075245 0 341300 -3.5075245 -3.5075245 0.00021102484 1.9060325e-06 0.00032558688 0.0003055816 -3.5075245 0 341351 -3.5075245 -3.5075245 7.2567808e-08 -1.2328969e-06 1.7990474e-06 -3.4844714e-07 -3.5075245 0 Loop time of 0.751838 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50752043938 -3.50752447846 -3.50752447846 Force two-norm initial, final = 0.00563177 9.86392e-10 Force max component initial, final = 0.00452962 2.67497e-10 Final line search alpha, max atom move = 0.5 1.33749e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62132 | 0.62132 | 0.62132 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 4.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.09338 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109178 ave 109178 max 109178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109178 Ave neighs/atom = 941.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 341351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341351 -3.507534 -3.507534 -0.51786808 0.22782266 -0.23914103 -1.5422859 -3.507534 0 341400 -3.507534 -3.507534 -0.037827371 -0.068473161 -0.053653379 0.0086444258 -3.507534 0 341500 -3.507534 -3.507534 2.2057754e-05 5.7385856e-06 4.9532115e-05 1.090256e-05 -3.507534 0 341600 -3.507534 -3.507534 -5.4705455e-08 -9.2217317e-08 5.0589677e-08 -1.2248872e-07 -3.507534 0 341615 -3.507534 -3.507534 -1.2129478e-09 -4.1695042e-08 2.9756274e-08 8.2999247e-09 -3.507534 0 Loop time of 0.578971 on 1 procs for 264 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50753404495 -3.50753404712 -3.50753404712 Force two-norm initial, final = 0.000135321 4.10246e-12 Force max component initial, final = 0.000113674 3.07312e-12 Final line search alpha, max atom move = 1 3.07312e-12 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 82.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 5.26 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.07287 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 341615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341615 -3.5078347 -3.5078347 -21.971 9.5379519 -11.298901 -64.15205 -3.5078347 0 341700 -3.5078391 -3.5078391 0.020008641 0.34067209 -0.020219187 -0.26042699 -3.5078391 0 341800 -3.5078391 -3.5078391 0.00087026519 0.001108607 0.0005590683 0.00094312024 -3.5078391 0 341900 -3.5078391 -3.5078391 -4.6958029e-08 -1.2149912e-06 -3.5870117e-06 4.6611288e-06 -3.5078391 0 342000 -3.5078391 -3.5078391 -2.3938535e-08 -4.2255661e-08 -5.1695031e-08 2.2135086e-08 -3.5078391 0 342100 -3.5078391 -3.5078391 -1.1175666e-09 -4.617202e-09 7.4274099e-10 5.2176124e-10 -3.5078391 0 342124 -3.5078391 -3.5078391 1.9887773e-10 -1.9740323e-10 5.8170225e-10 2.1233418e-10 -3.5078391 0 Loop time of 1.0066 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 = -3.50783468694 -3.50783908086 -3.50783908086 Force two-norm initial, final = 0.00583196 9.4285e-14 Force max component initial, final = 0.0047283 4.28713e-14 Final line search alpha, max atom move = 1 4.28713e-14 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83121 | 0.83121 | 0.83121 | 0.0 | 82.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049805 | 0.049805 | 0.049805 | 0.0 | 4.95 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.08 Other | | 0.1245 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 342124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342124 -3.508421 -3.508421 -38.771269 22.370014 -19.841951 -118.84187 -3.508421 0 342200 -3.5084373 -3.5084373 -0.37661905 -0.4156187 0.34089148 -1.0551299 -3.5084373 0 342300 -3.5084373 -3.5084373 -0.00067744856 -0.00033945565 -0.00055592996 -0.0011369601 -3.5084373 0 342302 -3.5084373 -3.5084373 0.0013679614 0.00058867816 0.0031482142 0.00036699192 -3.5084373 0 Loop time of 0.381397 on 1 procs for 178 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50842098144 -3.50843734949 -3.50843734949 Force two-norm initial, final = 0.0109836 2.45027e-07 Force max component initial, final = 0.00875856 2.31994e-07 Final line search alpha, max atom move = 1 2.31994e-07 Iterations, force evaluations = 178 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31118 | 0.31118 | 0.31118 | 0.0 | 81.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 5.48 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.10 Other | | 0.04885 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 342302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342302 -3.5092884 -3.5092884 -57.12623 27.807664 -28.829183 -170.35717 -3.5092884 0 342400 -3.5093234 -3.5093234 0.38292594 0.043233197 0.54861303 0.55693159 -3.5093234 0 342500 -3.5093234 -3.5093234 -0.0030078624 0.0014762713 -0.0040233664 -0.006476492 -3.5093234 0 342600 -3.5093234 -3.5093234 3.0135775e-05 -2.9162136e-05 9.7417974e-06 0.00010982766 -3.5093234 0 342620 -3.5093234 -3.5093234 2.743992e-06 -1.6957693e-05 -4.7535107e-06 2.994318e-05 -3.5093234 0 Loop time of 0.661405 on 1 procs for 318 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 = -3.5092884387 -3.5093233982 -3.5093233982 Force two-norm initial, final = 0.0157952 2.78091e-09 Force max component initial, final = 0.0125535 2.20653e-09 Final line search alpha, max atom move = 1 2.20653e-09 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5465 | 0.5465 | 0.5465 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030073 | 0.030073 | 0.030073 | 0.0 | 4.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.08429 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 342620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342620 -3.5104195 -3.5104195 -75.861533 36.822322 -41.611372 -222.79555 -3.5104195 0 342700 -3.5104787 -3.5104787 -0.11781004 -0.72879726 0.48433374 -0.10896661 -3.5104787 0 342800 -3.5104787 -3.5104787 -0.00052011419 -0.0080100337 0.0030979 0.0033517912 -3.5104787 0 342879 -3.5104787 -3.5104787 9.5984323e-06 1.7906675e-05 2.3628056e-05 -1.2739434e-05 -3.5104787 0 Loop time of 0.543314 on 1 procs for 259 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51041951531 -3.51047866951 -3.51047866951 Force two-norm initial, final = 0.0205896 3.93784e-09 Force max component initial, final = 0.0164145 1.74042e-09 Final line search alpha, max atom move = 1 1.74042e-09 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44706 | 0.44706 | 0.44706 | 0.0 | 82.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 4.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.07 Other | | 0.06873 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 342879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342879 -3.5117815 -3.5117815 -90.767453 43.948563 -51.889797 -264.36112 -3.5117815 0 342900 -3.5118607 -3.5118607 3.9719207 -5.0037131 -23.937996 40.857471 -3.5118607 0 343000 -3.5118656 -3.5118656 0.48851476 -0.10116628 0.85900732 0.70770323 -3.5118656 0 343100 -3.5118656 -3.5118656 0.00018890716 -0.00014699149 0.00016995738 0.00054375558 -3.5118656 0 343200 -3.5118656 -3.5118656 1.2389578e-08 3.7232609e-06 -6.906615e-06 3.2205228e-06 -3.5118656 0 343236 -3.5118656 -3.5118656 -3.3106699e-08 -5.2460731e-08 -1.1109074e-08 -3.5750292e-08 -3.5118656 0 Loop time of 0.730523 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51178153825 -3.51186561896 -3.51186561896 Force two-norm initial, final = 0.0244557 2.35926e-11 Force max component initial, final = 0.019472 5.62388e-12 Final line search alpha, max atom move = 0.5 2.81194e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60412 | 0.60412 | 0.60412 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03286 | 0.03286 | 0.03286 | 0.0 | 4.50 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.09292 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 343236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343236 -3.5133088 -3.5133088 -102.56392 50.730809 -62.905859 -295.51672 -3.5133088 0 343300 -3.5134128 -3.5134128 0.41818447 2.5822681 -1.556178 0.22846329 -3.5134128 0 343400 -3.5134129 -3.5134129 0.032805847 0.03386173 0.041244339 0.023311473 -3.5134129 0 343500 -3.5134129 -3.5134129 1.4199842e-05 -0.00052182465 0.0004969701 6.7454074e-05 -3.5134129 0 343591 -3.5134129 -3.5134129 4.0200187e-08 -5.0624221e-07 -2.8051498e-06 3.4319926e-06 -3.5134129 0 Loop time of 0.807633 on 1 procs for 355 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51330875557 -3.51341285674 -3.51341285674 Force two-norm initial, final = 0.0273028 6.5406e-10 Force max component initial, final = 0.0217603 2.52726e-10 Final line search alpha, max atom move = 0.5 1.26363e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66646 | 0.66646 | 0.66646 | 0.0 | 82.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040387 | 0.040387 | 0.040387 | 0.0 | 5.00 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.09989 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 343591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343591 -3.5148807 -3.5148807 -99.176886 60.605775 -68.202688 -289.93374 -3.5148807 0 343600 -3.5149678 -3.5149678 -12.711155 1.5896363 17.038267 -56.761367 -3.5149678 0 343700 -3.5149854 -3.5149854 1.9210934 1.3609321 1.3053715 3.0969766 -3.5149854 0 343800 -3.5149856 -3.5149856 0.46115559 -0.076538019 0.5855816 0.87442321 -3.5149856 0 343900 -3.5149857 -3.5149857 0.074099415 0.053186611 0.10952921 0.059582421 -3.5149857 0 344000 -3.5149857 -3.5149857 0.0032986816 0.00065856849 0.007886653 0.0013508233 -3.5149857 0 344100 -3.5149857 -3.5149857 7.0815284e-06 7.4409539e-06 8.7693015e-06 5.0343297e-06 -3.5149857 0 344200 -3.5149857 -3.5149857 9.5404607e-08 2.046843e-07 -7.8697328e-08 1.6022684e-07 -3.5149857 0 344300 -3.5149857 -3.5149857 7.1487952e-11 3.243104e-10 -4.8942171e-10 3.7957517e-10 -3.5149857 0 344354 -3.5149857 -3.5149857 9.3519612e-11 -1.0552143e-10 3.0951226e-10 7.6568001e-11 -3.5149857 0 Loop time of 1.61985 on 1 procs for 763 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 = -3.51488067299 -3.51498565046 -3.51498565046 Force two-norm initial, final = 0.0272394 7.13038e-14 Force max component initial, final = 0.0213421 2.27783e-14 Final line search alpha, max atom move = 1 2.27783e-14 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 82.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080497 | 0.080497 | 0.080497 | 0.0 | 4.97 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.02 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.08 Other | | 0.2023 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 344354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344354 -3.516286 -3.516286 -88.611646 65.245894 -73.135509 -257.94532 -3.516286 0 344400 -3.5163669 -3.5163669 -2.3881116 -15.552538 -6.573411 14.961614 -3.5163669 0 344500 -3.5163683 -3.5163683 1.5491389 2.0598427 0.63661987 1.950954 -3.5163683 0 344600 -3.5163683 -3.5163683 -0.13783527 -0.20422951 -0.20968019 0.00040387281 -3.5163683 0 344700 -3.5163683 -3.5163683 1.5361919e-05 0.011300239 -0.016214395 0.0049602416 -3.5163683 0 344717 -3.5163683 -3.5163683 0.0012194679 0.0012769025 0.0013731876 0.0010083136 -3.5163683 0 Loop time of 0.799216 on 1 procs for 363 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51628604716 -3.51636831069 -3.51636831069 Force two-norm initial, final = 0.0245303 3.44785e-07 Force max component initial, final = 0.0189815 1.01034e-07 Final line search alpha, max atom move = 0.5 5.05168e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6536 | 0.6536 | 0.6536 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 5.35 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.1019 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 344717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344717 -3.5172336 -3.5172336 -57.29837 69.040331 -72.325285 -168.61016 -3.5172336 0 344800 -3.5172698 -3.5172698 -3.5744863 -1.9087748 -4.373709 -4.440975 -3.5172698 0 344900 -3.5172699 -3.5172699 0.12977932 0.31492552 0.23044737 -0.15603493 -3.5172699 0 345000 -3.5172699 -3.5172699 0.0036343529 -0.00054966037 0.00071735244 0.010735367 -3.5172699 0 345073 -3.5172699 -3.5172699 -1.0469402e-06 1.4008901e-06 -2.4833235e-06 -2.0583873e-06 -3.5172699 0 Loop time of 0.719018 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51723364864 -3.51726985526 -3.51726985526 Force two-norm initial, final = 0.0171052 2.19149e-08 Force max component initial, final = 0.0124042 5.40191e-09 Final line search alpha, max atom move = 0.5 2.70096e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59381 | 0.59381 | 0.59381 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033837 | 0.033837 | 0.033837 | 0.0 | 4.71 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.07 Other | | 0.09069 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 345073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345073 -3.5173937 -3.5173937 -7.0603483 69.805409 -63.903769 -27.082685 -3.5173937 0 345100 -3.5173953 -3.5173953 -3.3778385 -5.3437287 -2.662828 -2.1269586 -3.5173953 0 345200 -3.5173953 -3.5173953 -0.00097923288 -0.00053155348 -0.0030655365 0.00065939135 -3.5173953 0 345248 -3.5173953 -3.5173953 -3.8838471e-05 -2.5801681e-05 -1.7289819e-05 -7.3423912e-05 -3.5173953 0 Loop time of 0.384937 on 1 procs for 175 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 = -3.51739372109 -3.51739532524 -3.51739532524 Force two-norm initial, final = 0.00739256 8.92361e-09 Force max component initial, final = 0.00513453 5.40078e-09 Final line search alpha, max atom move = 1 5.40078e-09 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30209 | 0.30209 | 0.30209 | 0.0 | 78.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 5.40 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.11 Other | | 0.0615 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 345248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345248 -3.5165638 -3.5165638 56.386255 63.251178 -48.631256 154.53884 -3.5165638 0 345300 -3.5165913 -3.5165913 -0.079261303 -0.45717383 -0.4075006 0.62689052 -3.5165913 0 345400 -3.5165913 -3.5165913 -0.00056873641 0.0012126122 -0.00035788809 -0.0025609333 -3.5165913 0 345500 -3.5165913 -3.5165913 -8.7739305e-07 2.3833728e-06 2.2873551e-06 -7.302907e-06 -3.5165913 0 345600 -3.5165913 -3.5165913 -1.1716144e-07 -1.7728616e-07 -6.8103188e-08 -1.0609498e-07 -3.5165913 0 345700 -3.5165913 -3.5165913 5.0493725e-09 9.2449745e-09 3.4298086e-09 2.4733345e-09 -3.5165913 0 345734 -3.5165913 -3.5165913 1.5386997e-09 1.5399834e-09 3.3967094e-10 2.7364449e-09 -3.5165913 0 Loop time of 1.01995 on 1 procs for 486 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 = -3.51656383053 -3.51659134707 -3.51659134707 Force two-norm initial, final = 0.0153444 2.62552e-13 Force max component initial, final = 0.0113669 2.01268e-13 Final line search alpha, max atom move = 1 2.01268e-13 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83816 | 0.83816 | 0.83816 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05065 | 0.05065 | 0.05065 | 0.0 | 4.97 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.08 Other | | 0.1301 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 345734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345734 -3.514828 -3.514828 118.75243 50.225058 -30.892356 336.92458 -3.514828 0 345800 -3.5149497 -3.5149497 5.5174121 2.9937554 6.9595578 6.5989231 -3.5149497 0 345900 -3.5149498 -3.5149498 0.014949779 0.092748237 -0.034067798 -0.013831102 -3.5149498 0 346000 -3.5149498 -3.5149498 7.0749489e-05 0.00051212912 4.9187707e-05 -0.00034906836 -3.5149498 0 346090 -3.5149498 -3.5149498 1.7158944e-09 1.2908677e-07 -5.7213464e-08 -6.6725623e-08 -3.5149498 0 Loop time of 0.767356 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51482796466 -3.51494982107 -3.51494982107 Force two-norm initial, final = 0.0311381 4.6207e-10 Force max component initial, final = 0.0247857 9.59645e-11 Final line search alpha, max atom move = 0.5 4.79822e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63009 | 0.63009 | 0.63009 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 4.95 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.09856 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 346090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346090 -3.5125213 -3.5125213 164.93201 30.724845 -12.716424 476.7876 -3.5125213 0 346100 -3.5127172 -3.5127172 23.840629 91.935232 -79.927328 59.513982 -3.5127172 0 346200 -3.512751 -3.512751 -0.39080052 -0.44691939 -0.20942581 -0.51605636 -3.512751 0 346300 -3.512751 -3.512751 -0.0021399817 0.00048294442 -0.0075633185 0.00066042904 -3.512751 0 346400 -3.512751 -3.512751 -9.7301821e-06 -5.9262437e-06 6.6069734e-06 -2.9871276e-05 -3.512751 0 346449 -3.512751 -3.512751 3.9995428e-08 -6.3573299e-07 1.0201017e-08 7.4551825e-07 -3.512751 0 Loop time of 0.72962 on 1 procs for 359 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 = -3.51252126704 -3.51275101256 -3.51275101256 Force two-norm initial, final = 0.0435002 2.48258e-10 Force max component initial, final = 0.0350859 5.64426e-11 Final line search alpha, max atom move = 1 5.64426e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60066 | 0.60066 | 0.60066 | 0.0 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037132 | 0.037132 | 0.037132 | 0.0 | 5.09 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.09103 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 346449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346449 -3.51002 -3.51002 183.63804 7.176363 -0.50801569 544.24579 -3.51002 0 346500 -3.5103118 -3.5103118 -17.938547 -5.8722978 -21.645807 -26.297535 -3.5103118 0 346600 -3.5103124 -3.5103124 0.06299019 0.05264794 0.10010412 0.036218506 -3.5103124 0 346700 -3.5103124 -3.5103124 -8.0141033e-05 0.00022253095 6.9505374e-06 -0.00046990459 -3.5103124 0 346756 -3.5103124 -3.5103124 2.889249e-06 -1.1261584e-05 5.5991509e-06 1.433018e-05 -3.5103124 0 Loop time of 0.634702 on 1 procs for 307 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51002002107 -3.5103124064 -3.5103124064 Force two-norm initial, final = 0.0495454 2.23796e-09 Force max component initial, final = 0.0400679 1.05492e-09 Final line search alpha, max atom move = 0.5 5.2746e-10 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52408 | 0.52408 | 0.52408 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030398 | 0.030398 | 0.030398 | 0.0 | 4.79 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.07 Other | | 0.07964 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 346756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346756 -3.5075833 -3.5075833 186.75236 -7.2912873 6.4604881 561.08787 -3.5075833 0 346800 -3.5078808 -3.5078808 0.54672656 -9.5435696 0.094016051 11.089733 -3.5078808 0 346900 -3.5078848 -3.5078848 0.62971264 0.039307661 1.1160019 0.73382833 -3.5078848 0 347000 -3.5078848 -3.5078848 0.038219674 0.066336256 0.031323258 0.016999507 -3.5078848 0 347100 -3.5078848 -3.5078848 0.0025112321 0.0019472348 0.0014192426 0.0041672189 -3.5078848 0 347111 -3.5078848 -3.5078848 -4.6778101e-05 -0.00052234313 0.00013758397 0.00024442486 -3.5078848 0 Loop time of 0.727765 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50758325673 -3.50788478288 -3.50788478288 Force two-norm initial, final = 0.0508028 1.57664e-07 Force max component initial, final = 0.0413291 3.85004e-08 Final line search alpha, max atom move = 0.5 1.92502e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60055 | 0.60055 | 0.60055 | 0.0 | 82.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 4.79 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.08 Other | | 0.09151 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 347111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347111 -3.5053475 -3.5053475 176.04492 -18.743015 10.948097 535.92966 -3.5053475 0 347200 -3.5056194 -3.5056194 -0.186407 -0.54549073 -0.40671773 0.39298745 -3.5056194 0 347300 -3.5056194 -3.5056194 0.0022797853 0.0085355577 -0.0026223409 0.00092613902 -3.5056194 0 347400 -3.5056194 -3.5056194 -8.1638683e-05 -0.00062100208 -0.00015320278 0.00052928881 -3.5056194 0 347467 -3.5056194 -3.5056194 -3.8007666e-08 5.8718866e-07 -4.1329353e-07 -2.8791813e-07 -3.5056194 0 Loop time of 0.769293 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5053474618 -3.50561939158 -3.50561939158 Force two-norm initial, final = 0.048327 6.35267e-10 Force max component initial, final = 0.0394972 1.22061e-10 Final line search alpha, max atom move = 0.5 6.10303e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63279 | 0.63279 | 0.63279 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039026 | 0.039026 | 0.039026 | 0.0 | 5.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.09666 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 347467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347467 -3.5049765 -3.5049765 46.108995 10.949478 -14.357247 141.73475 -3.5049765 0 347500 -3.5049964 -3.5049964 -0.19432438 2.358101 -0.041621679 -2.8994524 -3.5049964 0 347600 -3.5049967 -3.5049967 -0.0080732568 0.034329374 -0.0018299185 -0.056719226 -3.5049967 0 347700 -3.5049967 -3.5049967 -0.00011382867 -0.00012038913 -0.00010106647 -0.00012003041 -3.5049967 0 347752 -3.5049967 -3.5049967 1.1095759e-05 1.9159338e-05 -7.5955934e-06 2.1723533e-05 -3.5049967 0 Loop time of 0.639618 on 1 procs for 285 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 = -3.50497648442 -3.50499674169 -3.50499674169 Force two-norm initial, final = 0.012733 2.23606e-09 Force max component initial, final = 0.0104512 1.60183e-09 Final line search alpha, max atom move = 1 1.60183e-09 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52495 | 0.52495 | 0.52495 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033791 | 0.033791 | 0.033791 | 0.0 | 5.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.10 Other | | 0.08013 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 347752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347752 -3.502747 -3.502747 161.06331 -21.139514 7.5095942 496.81986 -3.502747 0 347800 -3.5029731 -3.5029731 -10.881945 3.300674 -1.5970879 -34.349421 -3.5029731 0 347900 -3.5029752 -3.5029752 -0.12916154 -0.2256949 -0.22012531 0.058335597 -3.5029752 0 348000 -3.5029752 -3.5029752 0.0030393196 -0.00065656171 -0.00029064776 0.010065168 -3.5029752 0 348076 -3.5029752 -3.5029752 -0.00020159598 -0.00023518581 -0.00025997168 -0.00010963045 -3.5029752 0 Loop time of 0.700121 on 1 procs for 324 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 = -3.50274699432 -3.5029752198 -3.5029752198 Force two-norm initial, final = 0.0444267 3.76843e-08 Force max component initial, final = 0.0366398 1.91813e-08 Final line search alpha, max atom move = 1 1.91813e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58333 | 0.58333 | 0.58333 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031094 | 0.031094 | 0.031094 | 0.0 | 4.44 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.08504 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 348076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348076 -3.5010751 -3.5010751 135.50587 -27.566313 8.8963309 425.1876 -3.5010751 0 348100 -3.5012377 -3.5012377 -0.79962266 -4.7136392 0.67333854 1.6414327 -3.5012377 0 348200 -3.5012457 -3.5012457 0.42402512 -0.056369844 -1.047142 2.3755872 -3.5012457 0 348300 -3.5012457 -3.5012457 0.12652338 -0.00064809415 -0.42591378 0.806132 -3.5012457 0 348400 -3.5012457 -3.5012457 0.0062751928 -0.053296321 0.0020439262 0.070077973 -3.5012457 0 348500 -3.5012457 -3.5012457 0.001505969 -0.0020723501 0.00761123 -0.0010209728 -3.5012457 0 348514 -3.5012457 -3.5012457 -0.00043100623 0.00025004823 -0.0016430413 9.9974372e-05 -3.5012457 0 Loop time of 0.892857 on 1 procs for 438 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50107513214 -3.50124572592 -3.50124572592 Force two-norm initial, final = 0.0380558 1.56136e-07 Force max component initial, final = 0.031373 1.21281e-07 Final line search alpha, max atom move = 1 1.21281e-07 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73498 | 0.73498 | 0.73498 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043154 | 0.043154 | 0.043154 | 0.0 | 4.83 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.08 Other | | 0.1138 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 348514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348514 -3.4996868 -3.4996868 112.82426 -26.002514 7.6202351 356.85504 -3.4996868 0 348600 -3.4998078 -3.4998078 -1.1062402 -1.9802035 4.0301747 -5.3686918 -3.4998078 0 348700 -3.4998079 -3.4998079 0.16333516 0.28301219 0.13130754 0.075685734 -3.4998079 0 348800 -3.4998079 -3.4998079 0.0036000628 -0.0030692206 0.0015619433 0.012307466 -3.4998079 0 348876 -3.4998079 -3.4998079 7.8805276e-07 1.2694114e-06 -2.4018941e-07 1.3349363e-06 -3.4998079 0 Loop time of 0.776915 on 1 procs for 362 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49968681481 -3.49980785279 -3.49980785279 Force two-norm initial, final = 0.0318447 9.43803e-09 Force max component initial, final = 0.0263427 2.11167e-09 Final line search alpha, max atom move = 0.5 1.05584e-09 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63677 | 0.63677 | 0.63677 | 0.0 | 81.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040399 | 0.040399 | 0.040399 | 0.0 | 5.20 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.09 Other | | 0.09893 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 348876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348876 -3.4985738 -3.4985738 88.323856 -25.701956 5.262848 285.41068 -3.4985738 0 348900 -3.4986498 -3.4986498 2.3788451 1.5598076 -11.200988 16.777716 -3.4986498 0 349000 -3.4986528 -3.4986528 -0.33295149 -0.52382937 -0.16070322 -0.31432188 -3.4986528 0 349092 -3.4986528 -3.4986528 0.011829654 0.011874281 0.016299312 0.007315369 -3.4986528 0 Loop time of 0.46252 on 1 procs for 216 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 = -3.49857380002 -3.49865283476 -3.49865283476 Force two-norm initial, final = 0.0254801 1.77065e-06 Force max component initial, final = 0.0210767 1.20399e-06 Final line search alpha, max atom move = 1 1.20399e-06 Iterations, force evaluations = 216 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37774 | 0.37774 | 0.37774 | 0.0 | 81.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 4.80 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.09 Other | | 0.06206 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 349092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349092 -3.4977244 -3.4977244 68.181914 -19.760445 4.9379328 219.36825 -3.4977244 0 349100 -3.4977633 -3.4977633 -9.92291 11.729616 -19.418962 -22.079383 -3.4977633 0 349200 -3.4977714 -3.4977714 1.2150624 0.49867268 2.8130596 0.33345498 -3.4977714 0 349300 -3.4977714 -3.4977714 -0.0002945099 0.0020951956 0.0040269798 -0.0070057051 -3.4977714 0 349400 -3.4977714 -3.4977714 -0.00028093589 0.00032036333 -0.00031367194 -0.00084949907 -3.4977714 0 349447 -3.4977714 -3.4977714 5.7980154e-08 9.6261235e-07 -6.0420794e-06 5.2534075e-06 -3.4977714 0 Loop time of 0.748052 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49772442205 -3.49777141628 -3.49777141628 Force two-norm initial, final = 0.0195177 1.92956e-09 Force max component initial, final = 0.0162047 4.78517e-10 Final line search alpha, max atom move = 0.5 2.39259e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61209 | 0.61209 | 0.61209 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 5.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.09513 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 349447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349447 -3.4971288 -3.4971288 47.814021 -14.959227 4.4313352 153.96996 -3.4971288 0 349500 -3.4971522 -3.4971522 -0.27238094 -0.073275081 0.095924874 -0.83979261 -3.4971522 0 349600 -3.4971522 -3.4971522 -0.0013955734 -0.0043147492 0.0018524317 -0.0017244028 -3.4971522 0 349613 -3.4971522 -3.4971522 -0.00063385857 -0.0014383573 0.00011179322 -0.00057501163 -3.4971522 0 Loop time of 0.319923 on 1 procs for 166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49712879617 -3.49715224335 -3.49715224335 Force two-norm initial, final = 0.0136782 3.43952e-07 Force max component initial, final = 0.0113765 1.06297e-07 Final line search alpha, max atom move = 0.5 5.31486e-08 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26527 | 0.26527 | 0.26527 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 4.53 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.18 Other | | 0.03952 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 349613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349613 -3.4967777 -3.4967777 27.983177 -8.4974241 2.1496086 90.297348 -3.4967777 0 349700 -3.4967859 -3.4967859 0.27533598 0.14743905 0.45576335 0.22280554 -3.4967859 0 349800 -3.4967859 -3.4967859 0.0011305463 0.0015660524 0.0012382466 0.00058733973 -3.4967859 0 349900 -3.4967859 -3.4967859 1.9913186e-05 1.7590139e-05 2.2472326e-05 1.9677094e-05 -3.4967859 0 350000 -3.4967859 -3.4967859 1.6881807e-09 1.9143214e-09 -3.0589174e-09 6.2091382e-09 -3.4967859 0 350006 -3.4967859 -3.4967859 1.7860952e-08 2.5305039e-08 1.2596617e-08 1.56812e-08 -3.4967859 0 Loop time of 1.07332 on 1 procs for 393 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49677773656 -3.49678592818 -3.49678592818 Force two-norm initial, final = 0.00801004 2.43725e-12 Force max component initial, final = 0.00667304 1.87027e-12 Final line search alpha, max atom move = 1 1.87027e-12 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87748 | 0.87748 | 0.87748 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046894 | 0.046894 | 0.046894 | 0.0 | 4.37 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.07 Other | | 0.148 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 350006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350006 -3.4966692 -3.4966692 9.5937297 -1.0329482 0.70862624 29.105511 -3.4966692 0 350100 -3.49667 -3.49667 -0.033220023 -0.0035529445 0.038516032 -0.13462316 -3.49667 0 350200 -3.49667 -3.49667 0.00052944491 -0.00019534767 -0.0008113726 0.002595055 -3.49667 0 350300 -3.49667 -3.49667 -3.5432331e-06 1.3299559e-06 1.0515926e-05 -2.2475581e-05 -3.49667 0 350400 -3.49667 -3.49667 8.8282374e-07 2.3180446e-06 1.4971939e-06 -1.1667672e-06 -3.49667 0 350500 -3.49667 -3.49667 1.6275678e-07 3.6439014e-07 -6.5302417e-09 1.3041043e-07 -3.49667 0 350600 -3.49667 -3.49667 4.7661026e-08 2.511051e-08 9.7876531e-08 1.9996036e-08 -3.49667 0 350700 -3.49667 -3.49667 1.1008771e-08 -2.174372e-08 1.3360448e-08 4.1409585e-08 -3.49667 0 350712 -3.49667 -3.49667 -5.9444813e-10 -2.0847847e-09 1.0665337e-11 2.9077496e-10 -3.49667 0 Loop time of 2.28183 on 1 procs for 706 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49666917384 -3.49667002665 -3.49667002665 Force two-norm initial, final = 0.00256403 1.0204e-12 Force max component initial, final = 0.00215114 3.30917e-13 Final line search alpha, max atom move = 0.5 1.65459e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9293 | 1.9293 | 1.9293 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092041 | 0.092041 | 0.092041 | 0.0 | 4.03 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.04 Other | | 0.2593 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 350712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350712 -3.4968006 -3.4968006 -8.9630763 4.2131692 -0.25570335 -30.846695 -3.4968006 0 350800 -3.4968016 -3.4968016 -0.014281611 0.046477487 -0.084775776 -0.004546543 -3.4968016 0 350900 -3.4968016 -3.4968016 0.0035479062 0.0072411847 -0.00030068894 0.0037032228 -3.4968016 0 351000 -3.4968016 -3.4968016 0.00030716591 0.0001627107 0.00036088893 0.00039789809 -3.4968016 0 351067 -3.4968016 -3.4968016 -5.5951864e-07 4.2928357e-06 -2.69441e-06 -3.2769816e-06 -3.4968016 0 Loop time of 1.30926 on 1 procs for 355 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49680061573 -3.49680161859 -3.49680161859 Force two-norm initial, final = 0.0027511 2.44763e-09 Force max component initial, final = 0.00227991 4.95212e-10 Final line search alpha, max atom move = 0.5 2.47606e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 81.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083734 | 0.083734 | 0.083734 | 0.0 | 6.40 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.04 Other | | 0.1639 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 351067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351067 -3.4971727 -3.4971727 -27.851246 8.2410071 -2.0470309 -89.747713 -3.4971727 0 351100 -3.4971811 -3.4971811 0.2318598 -2.0970594 0.29507838 2.4975604 -3.4971811 0 351200 -3.4971812 -3.4971812 -0.001051664 0.0035201835 -0.0053030137 -0.0013721619 -3.4971812 0 351300 -3.4971812 -3.4971812 -6.212623e-06 -2.4163976e-05 2.8629167e-05 -2.310306e-05 -3.4971812 0 351400 -3.4971812 -3.4971812 -6.8432819e-08 -3.6698377e-07 -1.7627753e-07 3.3796284e-07 -3.4971812 0 351473 -3.4971812 -3.4971812 -7.5686925e-09 3.1408843e-09 -1.0502484e-08 -1.5344478e-08 -3.4971812 0 Loop time of 1.3257 on 1 procs for 406 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49717269774 -3.49718123745 -3.49718123745 Force two-norm initial, final = 0.00795412 1.56921e-12 Force max component initial, final = 0.00663311 1.13408e-12 Final line search alpha, max atom move = 1 1.13408e-12 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038668 | 0.038668 | 0.038668 | 0.0 | 2.92 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.1735 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 351473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351473 -3.4977912 -3.4977912 -44.963669 14.881666 -3.4222362 -146.35044 -3.4977912 0 351500 -3.4978137 -3.4978137 3.3260715 3.6686572 3.2604643 3.049093 -3.4978137 0 351600 -3.4978144 -3.4978144 -0.05625408 -0.11840472 -0.16583284 0.11547532 -3.4978144 0 351697 -3.4978144 -3.4978144 -0.00060967037 0.0017508724 0.001140101 -0.0047199845 -3.4978144 0 Loop time of 0.873668 on 1 procs for 224 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49779117358 -3.49781442691 -3.49781442691 Force two-norm initial, final = 0.0130003 4.51692e-07 Force max component initial, final = 0.0108154 3.48809e-07 Final line search alpha, max atom move = 1 3.48809e-07 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6871 | 0.6871 | 0.6871 | 0.0 | 78.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 4.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.04 Other | | 0.15 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 351697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351697 -3.4986644 -3.4986644 -63.105065 16.183854 -3.0335098 -202.46554 -3.4986644 0 351700 -3.4986928 -3.4986928 -43.351121 -142.04425 -83.243249 95.23414 -3.4986928 0 351800 -3.4987098 -3.4987098 -0.0067746551 0.11460477 -0.06038767 -0.074541062 -3.4987098 0 351900 -3.4987098 -3.4987098 -0.00025525144 -0.00041353342 -0.000227742 -0.0001244789 -3.4987098 0 352000 -3.4987098 -3.4987098 4.2551139e-08 -3.2875671e-07 2.0011529e-07 2.5629484e-07 -3.4987098 0 352047 -3.4987098 -3.4987098 -3.4858114e-11 -4.6413224e-09 5.1323148e-09 -5.9556673e-10 -3.4987098 0 Loop time of 1.18784 on 1 procs for 350 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49866439058 -3.49870977727 -3.49870977727 Force two-norm initial, final = 0.0179753 5.84106e-13 Force max component initial, final = 0.0149597 3.79128e-13 Final line search alpha, max atom move = 1 3.79128e-13 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99235 | 0.99235 | 0.99235 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030894 | 0.030894 | 0.030894 | 0.0 | 2.60 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.04 Other | | 0.164 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 352047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352047 -3.4998021 -3.4998021 -81.146266 20.033223 -5.7094961 -257.76252 -3.4998021 0 352100 -3.4998771 -3.4998771 5.4054091 9.987781 3.7600174 2.4684289 -3.4998771 0 352200 -3.4998772 -3.4998772 0.12093301 0.24358025 0.092242384 0.0269764 -3.4998772 0 352300 -3.4998772 -3.4998772 0.00033165897 1.5734543e-05 0.00079015449 0.00018908788 -3.4998772 0 352400 -3.4998772 -3.4998772 2.7572307e-07 -3.3327922e-06 1.0735553e-05 -6.5755913e-06 -3.4998772 0 352402 -3.4998772 -3.4998772 -1.8065997e-09 2.2983178e-07 -5.0595129e-07 2.706997e-07 -3.4998772 0 Loop time of 1.03124 on 1 procs for 355 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49980206188 -3.49987719995 -3.49987719995 Force two-norm initial, final = 0.0229077 2.47003e-10 Force max component initial, final = 0.0190407 4.36687e-11 Final line search alpha, max atom move = 0.5 2.18344e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8384 | 0.8384 | 0.8384 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074934 | 0.074934 | 0.074934 | 0.0 | 7.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.1172 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 352402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352402 -3.5012172 -3.5012172 -97.56479 22.829198 -6.152588 -309.37098 -3.5012172 0 352500 -3.5013283 -3.5013283 1.7368309 0.54950169 2.7940649 1.866926 -3.5013283 0 352600 -3.5013284 -3.5013284 0.19824528 0.22892115 0.12334544 0.24246924 -3.5013284 0 352700 -3.5013284 -3.5013284 0.0069404397 -0.0057467003 0.015074203 0.011493816 -3.5013284 0 352800 -3.5013284 -3.5013284 0.0013977003 0.0013279636 0.0014232299 0.0014419074 -3.5013284 0 352900 -3.5013284 -3.5013284 1.9615908e-06 2.0414754e-06 1.7068145e-06 2.1364826e-06 -3.5013284 0 352930 -3.5013284 -3.5013284 -3.5091513e-08 -1.2953379e-08 -3.6980713e-08 -5.5340449e-08 -3.5013284 0 Loop time of 1.34852 on 1 procs for 528 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50121718468 -3.50132836985 -3.50132836985 Force two-norm initial, final = 0.0275856 2.044e-11 Force max component initial, final = 0.0228457 4.63791e-12 Final line search alpha, max atom move = 0.5 2.31895e-12 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049498 | 0.049498 | 0.049498 | 0.0 | 3.67 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.1648 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 352930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352930 -3.5029169 -3.5029169 -115.85902 20.780537 -6.781946 -361.57565 -3.5029169 0 353000 -3.5030711 -3.5030711 -3.7784565 -2.3838645 -1.3030091 -7.6484957 -3.5030711 0 353100 -3.5030712 -3.5030712 -0.013898556 0.0012102972 -0.0091174218 -0.033788545 -3.5030712 0 353200 -3.5030712 -3.5030712 -7.2297609e-05 -0.00013792414 3.9443591e-06 -8.2913043e-05 -3.5030712 0 353285 -3.5030712 -3.5030712 -4.4583034e-09 1.2487414e-07 -1.894276e-07 5.1178548e-08 -3.5030712 0 Loop time of 1.66058 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5029168725 -3.50307123215 -3.50307123215 Force two-norm initial, final = 0.0322506 4.2761e-11 Force max component initial, final = 0.0266906 1.39775e-11 Final line search alpha, max atom move = 0.5 6.98876e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07181 | 0.07181 | 0.07181 | 0.0 | 4.32 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.04 Other | | 0.1876 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 353285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353285 -3.5049021 -3.5049021 -132.39895 17.243413 -6.6550243 -407.78524 -3.5049021 0 353300 -3.5050784 -3.5050784 -83.999304 -10.99032 -109.66632 -131.34127 -3.5050784 0 353400 -3.5051034 -3.5051034 0.35691589 1.0600374 0.15205629 -0.14134603 -3.5051034 0 353500 -3.5051034 -3.5051034 -0.0067452985 -0.0019435042 -0.0076335805 -0.010658811 -3.5051034 0 353600 -3.5051034 -3.5051034 -5.5794245e-06 -6.0787959e-05 -0.00030067496 0.00034472464 -3.5051034 0 353677 -3.5051034 -3.5051034 -1.0689194e-06 -8.814681e-06 5.473565e-06 1.3435793e-07 -3.5051034 0 Loop time of 1.84926 on 1 procs for 392 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50490212081 -3.50510340425 -3.50510340425 Force two-norm initial, final = 0.0364555 2.01731e-09 Force max component initial, final = 0.0300882 6.50008e-10 Final line search alpha, max atom move = 0.5 3.25004e-10 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5326 | 1.5326 | 1.5326 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068612 | 0.068612 | 0.068612 | 0.0 | 3.71 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.04 Other | | 0.2472 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 353677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353677 -3.5071561 -3.5071561 -146.10895 12.473038 -5.7425348 -445.05735 -3.5071561 0 353700 -3.5073838 -3.5073838 0.64910963 2.5178906 9.6553495 -10.225911 -3.5073838 0 353800 -3.5074016 -3.5074016 -0.86043129 -2.0627684 -2.101322 1.5827965 -3.5074016 0 353900 -3.5074017 -3.5074017 -0.038193366 -0.18298168 0.034382552 0.034019031 -3.5074017 0 354000 -3.5074017 -3.5074017 -0.001719377 -0.017815078 -0.02919376 0.041850707 -3.5074017 0 354055 -3.5074017 -3.5074017 0.0045558033 -0.0033002555 0.0037619762 0.013205689 -3.5074017 0 Loop time of 1.4845 on 1 procs for 378 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50715606427 -3.50740165434 -3.50740165434 Force two-norm initial, final = 0.0399279 1.15972e-06 Force max component initial, final = 0.0328216 9.73915e-07 Final line search alpha, max atom move = 1 9.73915e-07 Iterations, force evaluations = 378 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079581 | 0.079581 | 0.079581 | 0.0 | 5.36 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.1559 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 354055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354055 -3.5096197 -3.5096197 -155.84679 3.9092743 -3.6255988 -467.82404 -3.5096197 0 354100 -3.5098924 -3.5098924 1.2156416 2.7413082 -5.0384884 5.944105 -3.5098924 0 354200 -3.5098961 -3.5098961 -0.25845202 -0.18344686 -0.35623589 -0.23567332 -3.5098961 0 354300 -3.5098961 -3.5098961 -0.0090621918 -0.020868607 -0.0039406806 -0.0023772879 -3.5098961 0 354302 -3.5098961 -3.5098961 0.0021210453 0.002167348 -0.00041181716 0.0046076051 -3.5098961 0 Loop time of 1.12255 on 1 procs for 247 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 = -3.50961974541 -3.50989606568 -3.50989606568 Force two-norm initial, final = 0.0421356 4.74167e-07 Force max component initial, final = 0.0344818 3.39631e-07 Final line search alpha, max atom move = 1 3.39631e-07 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93932 | 0.93932 | 0.93932 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 2.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.157 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 354302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354302 -3.5121707 -3.5121707 -157.46294 -10.69601 4.4158015 -466.10862 -3.5121707 0 354400 -3.5124501 -3.5124501 0.87752106 1.7700952 1.0748456 -0.21237769 -3.5124501 0 354500 -3.5124501 -3.5124501 0.27362696 0.28482691 0.26031154 0.27574242 -3.5124501 0 354600 -3.5124501 -3.5124501 0.030823202 -0.0011012697 0.025903039 0.067667837 -3.5124501 0 354700 -3.5124501 -3.5124501 0.00043525919 0.00280435 -0.0024668338 0.00096826136 -3.5124501 0 354800 -3.5124501 -3.5124501 1.6080719e-05 7.9324644e-06 -2.9188895e-06 4.3228581e-05 -3.5124501 0 354900 -3.5124501 -3.5124501 6.4747152e-08 1.2739087e-08 1.3512266e-07 4.6379704e-08 -3.5124501 0 354992 -3.5124501 -3.5124501 3.7561217e-09 1.8155684e-09 3.6357757e-09 5.817021e-09 -3.5124501 0 Loop time of 2.77262 on 1 procs for 690 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51217070318 -3.51245012691 -3.51245012691 Force two-norm initial, final = 0.0421842 5.45327e-13 Force max component initial, final = 0.0343362 4.28547e-13 Final line search alpha, max atom move = 1 4.28547e-13 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2756 | 2.2756 | 2.2756 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08445 | 0.08445 | 0.08445 | 0.0 | 3.05 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.04 Other | | 0.4113 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 354992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354992 -3.5145998 -3.5145998 -147.53361 -28.930939 14.285008 -427.95491 -3.5145998 0 355000 -3.5147921 -3.5147921 -63.834352 -26.728575 -69.530111 -95.244371 -3.5147921 0 355100 -3.5148379 -3.5148379 1.886283 2.0027843 -0.91284176 4.5689065 -3.5148379 0 355200 -3.5148384 -3.5148384 0.33413406 0.72978194 -0.48886869 0.76148892 -3.5148384 0 355300 -3.5148384 -3.5148384 0.10423542 0.18425403 -0.062766132 0.19121838 -3.5148384 0 355400 -3.5148384 -3.5148384 -0.0012968114 -0.007104279 -0.0073107542 0.010524599 -3.5148384 0 355500 -3.5148384 -3.5148384 -5.9360242e-05 -9.161517e-05 1.4730423e-05 -0.00010119598 -3.5148384 0 355596 -3.5148384 -3.5148384 -3.9159112e-07 -2.2114206e-07 -3.9832141e-07 -5.5530989e-07 -3.5148384 0 Loop time of 2.39951 on 1 procs for 604 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51459977773 -3.51483838563 -3.51483838563 Force two-norm initial, final = 0.0389846 7.50889e-11 Force max component initial, final = 0.0315083 4.08886e-11 Final line search alpha, max atom move = 1 4.08886e-11 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0331 | 2.0331 | 2.0331 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094648 | 0.094648 | 0.094648 | 0.0 | 3.94 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.04 Other | | 0.2705 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 355596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355596 -3.5166007 -3.5166007 -120.36835 -49.882504 29.881856 -341.10441 -3.5166007 0 355600 -3.5166986 -3.5166986 60.722796 72.333423 4.256103 105.57886 -3.5166986 0 355700 -3.5167509 -3.5167509 -2.2007936 -3.3288769 -2.7442503 -0.52925359 -3.5167509 0 355800 -3.5167509 -3.5167509 -0.0003007936 6.471098e-05 -0.00089338527 -7.3706523e-05 -3.5167509 0 355900 -3.5167509 -3.5167509 5.9027837e-07 1.8525226e-05 -7.0547142e-06 -9.6996762e-06 -3.5167509 0 356000 -3.5167509 -3.5167509 -3.5736737e-07 -3.3186366e-07 -4.2712243e-09 -7.3596721e-07 -3.5167509 0 356030 -3.5167509 -3.5167509 -8.6095886e-08 -1.5913935e-07 -1.1813338e-07 1.8985075e-08 -3.5167509 0 Loop time of 2.02186 on 1 procs for 434 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51660065331 -3.51675090956 -3.51675090956 Force two-norm initial, final = 0.031452 1.52384e-11 Force max component initial, final = 0.0251016 1.17061e-11 Final line search alpha, max atom move = 1 1.17061e-11 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6425 | 1.6425 | 1.6425 | 0.0 | 81.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 5.00 Output | 0.012297 | 0.012297 | 0.012297 | 0.0 | 0.61 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.04 Other | | 0.2652 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 356030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356030 -3.5178258 -3.5178258 -72.538207 -67.236824 51.848777 -202.22657 -3.5178258 0 356100 -3.5178778 -3.5178778 1.3790498 1.0559106 0.83639211 2.2448468 -3.5178778 0 356200 -3.5178779 -3.5178779 0.10176447 0.21272928 -0.09290942 0.18547354 -3.5178779 0 356300 -3.5178779 -3.5178779 -0.0034399389 -0.002704982 -0.017518162 0.0099033269 -3.5178779 0 356385 -3.5178779 -3.5178779 3.6679181e-06 2.2277796e-05 -0.00017246835 0.00016119431 -3.5178779 0 Loop time of 1.61699 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51782576412 -3.51787786115 -3.51787786115 Force two-norm initial, final = 0.0195825 1.35726e-07 Force max component initial, final = 0.0148762 2.60466e-08 Final line search alpha, max atom move = 0.5 1.30233e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 79.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 7.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.2072 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 356385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356385 -3.5180707 -3.5180707 -13.090087 -81.673789 73.99818 -31.594651 -3.5180707 0 356400 -3.5180728 -3.5180728 -0.81409073 -1.5783258 -0.14706689 -0.71687952 -3.5180728 0 356500 -3.5180729 -3.5180729 0.013837877 0.013661638 0.0103357 0.017516293 -3.5180729 0 356600 -3.5180729 -3.5180729 -4.2385771e-05 -3.6070745e-05 -7.4403547e-06 -8.3646214e-05 -3.5180729 0 356602 -3.5180729 -3.5180729 -3.7264105e-05 -1.7362488e-05 -0.00023673132 0.00014230149 -3.5180729 0 Loop time of 0.839066 on 1 procs for 217 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51807073451 -3.51807288872 -3.51807288872 Force two-norm initial, final = 0.00862798 2.1107e-08 Force max component initial, final = 0.00600677 1.74073e-08 Final line search alpha, max atom move = 1 1.74073e-08 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69181 | 0.69181 | 0.69181 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033334 | 0.033334 | 0.033334 | 0.0 | 3.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.04 Other | | 0.1135 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 356602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356602 -3.5174111 -3.5174111 40.905028 -90.011861 87.034359 125.69259 -3.5174111 0 356700 -3.517431 -3.517431 0.091768808 0.39481699 -0.067056177 -0.052454393 -3.517431 0 356800 -3.517431 -3.517431 -0.0011458427 -0.00078387371 -0.0011938937 -0.0014597605 -3.517431 0 356900 -3.517431 -3.517431 1.5459588e-06 9.0194517e-07 -4.6837521e-06 8.4196833e-06 -3.517431 0 356944 -3.517431 -3.517431 -1.9238067e-06 -1.2537129e-06 -1.1882372e-06 -3.3294699e-06 -3.517431 0 Loop time of 1.59955 on 1 procs for 342 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51741110472 -3.5174309546 -3.5174309546 Force two-norm initial, final = 0.0148154 2.86376e-10 Force max component initial, final = 0.00924384 2.44848e-10 Final line search alpha, max atom move = 1 2.44848e-10 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3382 | 1.3382 | 1.3382 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052016 | 0.052016 | 0.052016 | 0.0 | 3.25 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.2086 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 356944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356944 -3.516158 -3.516158 83.042716 -83.861081 93.13237 239.85686 -3.516158 0 357000 -3.5162242 -3.5162242 -1.8151031 -2.267984 2.8621663 -6.0394916 -3.5162242 0 357100 -3.5162243 -3.5162243 -0.078492929 -0.17474695 -0.0047850469 -0.05594679 -3.5162243 0 357173 -3.5162243 -3.5162243 0.00043979562 0.0031168372 -0.00010654271 -0.0016909077 -3.5162243 0 Loop time of 1.06171 on 1 procs for 229 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51615801431 -3.51622431514 -3.51622431514 Force two-norm initial, final = 0.0239723 4.3485e-07 Force max component initial, final = 0.0176418 2.29346e-07 Final line search alpha, max atom move = 1 2.29346e-07 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89745 | 0.89745 | 0.89745 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071611 | 0.071611 | 0.071611 | 0.0 | 6.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.03 Other | | 0.09222 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 357173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357173 -3.5146599 -3.5146599 106.41249 -75.486607 89.823448 304.90062 -3.5146599 0 357200 -3.5147564 -3.5147564 -10.619367 -8.3600282 -11.181058 -12.317014 -3.5147564 0 357300 -3.5147591 -3.5147591 0.15852343 0.16133518 0.23851281 0.07572229 -3.5147591 0 357400 -3.5147591 -3.5147591 0.0048847866 0.0037769837 0.0064043887 0.0044729873 -3.5147591 0 357500 -3.5147591 -3.5147591 1.4480663e-05 2.4539752e-05 -1.8356016e-05 3.7258251e-05 -3.5147591 0 357527 -3.5147591 -3.5147591 6.7948852e-08 1.5663684e-06 1.3942672e-06 -2.7567891e-06 -3.5147591 0 Loop time of 1.63268 on 1 procs for 354 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51465992632 -3.51475913956 -3.51475913956 Force two-norm initial, final = 0.0291321 6.65371e-10 Force max component initial, final = 0.0224309 2.02798e-10 Final line search alpha, max atom move = 0.5 1.01399e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 81.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 6.85 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.03 Other | | 0.193 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 357527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357527 -3.5131681 -3.5131681 107.88479 -65.978686 79.499604 310.13346 -3.5131681 0 357600 -3.5132711 -3.5132711 -0.13359081 0.16826419 0.32508354 -0.89412016 -3.5132711 0 357700 -3.5132711 -3.5132711 0.010362163 -0.012189178 -0.011717652 0.054993319 -3.5132711 0 357800 -3.5132711 -3.5132711 0.00080502682 0.0026184537 0.0006556943 -0.00085906754 -3.5132711 0 357883 -3.5132711 -3.5132711 1.1505997e-08 -5.8159711e-06 4.7734665e-06 1.0770226e-06 -3.5132711 0 Loop time of 1.6018 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51316809196 -3.51327111479 -3.51327111479 Force two-norm initial, final = 0.0293244 1.73143e-08 Force max component initial, final = 0.0228225 4.22635e-09 Final line search alpha, max atom move = 0.5 2.11317e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069065 | 0.069065 | 0.069065 | 0.0 | 4.31 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.04 Other | | 0.1954 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 357883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357883 -3.5118296 -3.5118296 98.114412 -55.618864 66.70522 283.25688 -3.5118296 0 357900 -3.5119092 -3.5119092 10.297516 27.956914 53.470467 -50.534832 -3.5119092 0 358000 -3.5119148 -3.5119148 -0.065183998 -0.15737882 0.15357135 -0.19174453 -3.5119148 0 358100 -3.5119148 -3.5119148 -0.0039793802 -0.0054474622 0.0043870285 -0.010877707 -3.5119148 0 358200 -3.5119148 -3.5119148 -0.00063022925 -0.00042642274 0.00033020137 -0.0017944664 -3.5119148 0 358238 -3.5119148 -3.5119148 2.4334251e-06 3.2715731e-07 4.6629729e-05 -3.9656612e-05 -3.5119148 0 Loop time of 1.09363 on 1 procs for 355 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5118295853 -3.51191484221 -3.51191484221 Force two-norm initial, final = 0.0266221 9.47512e-09 Force max component initial, final = 0.0208511 3.4333e-09 Final line search alpha, max atom move = 0.5 1.71665e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91521 | 0.91521 | 0.91521 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 3.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.04 Other | | 0.1447 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 358238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358238 -3.5107162 -3.5107162 83.810833 -42.64685 53.8744 240.20495 -3.5107162 0 358300 -3.5107769 -3.5107769 0.85032993 2.705395 -0.55844822 0.404043 -3.5107769 0 358400 -3.510777 -3.510777 0.0022124406 0.0025372286 0.0017766037 0.0023234896 -3.510777 0 358425 -3.510777 -3.510777 0.00016330225 5.8563469e-05 0.00038772389 4.3619388e-05 -3.510777 0 Loop time of 0.34159 on 1 procs for 187 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51071623425 -3.51077696821 -3.51077696821 Force two-norm initial, final = 0.0223893 8.36799e-08 Force max component initial, final = 0.0176869 2.85552e-08 Final line search alpha, max atom move = 0.5 1.42776e-08 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28701 | 0.28701 | 0.28701 | 0.0 | 84.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 4.26 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.06 Other | | 0.03975 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 358425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358425 -3.5098692 -3.5098692 64.646076 -31.728742 40.343857 185.32311 -3.5098692 0 358500 -3.5099052 -3.5099052 1.1945207 1.5519539 0.94456683 1.0870414 -3.5099052 0 358600 -3.5099052 -3.5099052 -0.026611792 -0.030859356 -0.018773728 -0.03020229 -3.5099052 0 358700 -3.5099052 -3.5099052 -9.2833129e-06 -0.00010379093 2.6082315e-05 4.9858671e-05 -3.5099052 0 358800 -3.5099052 -3.5099052 -2.3495422e-06 -2.444509e-06 -3.1630616e-06 -1.441056e-06 -3.5099052 0 358871 -3.5099052 -3.5099052 3.4757538e-08 4.9712766e-08 4.7286095e-08 7.2737537e-09 -3.5099052 0 Loop time of 1.00765 on 1 procs for 446 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50986916164 -3.50990521684 -3.50990521684 Force two-norm initial, final = 0.0171793 5.59997e-12 Force max component initial, final = 0.0136492 3.66225e-12 Final line search alpha, max atom move = 1 3.66225e-12 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81111 | 0.81111 | 0.81111 | 0.0 | 80.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061564 | 0.061564 | 0.061564 | 0.0 | 6.11 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.1342 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 358871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358871 -3.5093051 -3.5093051 41.936487 -23.041884 26.238393 122.61295 -3.5093051 0 358900 -3.5093209 -3.5093209 -3.1905107 -2.8689549 -2.5954108 -4.1071664 -3.5093209 0 359000 -3.5093213 -3.5093213 -0.14319218 -0.17503181 -0.1824504 -0.07209434 -3.5093213 0 359100 -3.5093213 -3.5093213 -0.00011304623 -0.00026580539 -0.00015654391 8.3210597e-05 -3.5093213 0 359200 -3.5093213 -3.5093213 3.8018392e-07 -2.8422448e-07 -3.2441853e-08 1.4572181e-06 -3.5093213 0 359202 -3.5093213 -3.5093213 3.8303367e-07 8.3894798e-07 6.5907741e-07 -3.4892437e-07 -3.5093213 0 Loop time of 1.44509 on 1 procs for 331 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50930514441 -3.50932129262 -3.50932129262 Force two-norm initial, final = 0.0113959 9.91912e-11 Force max component initial, final = 0.00903231 6.18109e-11 Final line search alpha, max atom move = 1 6.18109e-11 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 79.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090202 | 0.090202 | 0.090202 | 0.0 | 6.24 Output | 0.0074203 | 0.0074203 | 0.0074203 | 0.0 | 0.51 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.03 Other | | 0.1985 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 359202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359202 -3.5090314 -3.5090314 21.06872 -9.7355069 12.44424 60.497427 -3.5090314 0 359300 -3.5090353 -3.5090353 -0.13617876 -0.059888938 -0.43479353 0.086146181 -3.5090353 0 359400 -3.5090353 -3.5090353 -9.5966915e-05 -0.00012435848 6.9860932e-05 -0.00023340319 -3.5090353 0 359500 -3.5090353 -3.5090353 1.7020376e-06 2.0847147e-06 -1.0085205e-06 4.0299186e-06 -3.5090353 0 359600 -3.5090353 -3.5090353 -1.9196631e-09 -1.3105958e-08 -4.8694557e-09 1.2216424e-08 -3.5090353 0 359638 -3.5090353 -3.5090353 -5.0359831e-09 -7.4421047e-09 -2.4577332e-09 -5.2081114e-09 -3.5090353 0 Loop time of 1.2445 on 1 procs for 436 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50903137169 -3.50903533437 -3.50903533437 Force two-norm initial, final = 0.00558716 7.09781e-13 Force max component initial, final = 0.00445713 5.48337e-13 Final line search alpha, max atom move = 1 5.48337e-13 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055228 | 0.055228 | 0.055228 | 0.0 | 4.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.04 Other | | 0.1412 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 359638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359638 -3.5090482 -3.5090482 -0.74481369 0.36210193 -0.39745468 -2.1990883 -3.5090482 0 359700 -3.5090482 -3.5090482 -0.018939867 -0.028000456 -0.0073449469 -0.021474196 -3.5090482 0 359800 -3.5090482 -3.5090482 -0.00060569558 -0.0023513776 0.0011007368 -0.00056644588 -3.5090482 0 359900 -3.5090482 -3.5090482 6.8907768e-07 -1.2568111e-06 1.3881623e-06 1.9358819e-06 -3.5090482 0 359991 -3.5090482 -3.5090482 -1.0685052e-08 2.8507481e-08 -4.9468685e-08 -1.1093953e-08 -3.5090482 0 Loop time of 0.771773 on 1 procs for 353 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50904824377 -3.50904824843 -3.50904824843 Force two-norm initial, final = 0.000196131 7.46073e-12 Force max component initial, final = 0.000162028 3.64483e-12 Final line search alpha, max atom move = 0.5 1.82241e-12 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62629 | 0.62629 | 0.62629 | 0.0 | 81.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027303 | 0.027303 | 0.027303 | 0.0 | 3.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.05 Other | | 0.1177 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 359991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359991 -3.5093566 -3.5093566 -22.428539 10.466596 -13.246223 -64.50599 -3.5093566 0 360000 -3.5093606 -3.5093606 1.0930446 0.5258328 -2.4567124 5.2100136 -3.5093606 0 360100 -3.5093611 -3.5093611 0.23185597 0.33567172 0.23215213 0.12774405 -3.5093611 0 360200 -3.5093611 -3.5093611 -0.040860982 -0.03864356 -0.04430031 -0.039639075 -3.5093611 0 360300 -3.5093611 -3.5093611 0.0027518733 0.0025370237 0.0021890113 0.0035295849 -3.5093611 0 360347 -3.5093611 -3.5093611 2.3732166e-07 1.38155e-06 -1.7478555e-06 1.0782705e-06 -3.5093611 0 Loop time of 0.928375 on 1 procs for 356 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50935661911 -3.50936111339 -3.50936111339 Force two-norm initial, final = 0.00590887 2.18452e-08 Force max component initial, final = 0.00475276 6.08218e-09 Final line search alpha, max atom move = 0.5 3.04109e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76197 | 0.76197 | 0.76197 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041229 | 0.041229 | 0.041229 | 0.0 | 4.44 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.04 Other | | 0.1247 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 360347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360347 -3.5099551 -3.5099551 -39.390777 23.139272 -22.576199 -118.7354 -3.5099551 0 360400 -3.5099714 -3.5099714 -0.27704353 -0.56056209 -1.2379135 0.96734498 -3.5099714 0 360500 -3.5099715 -3.5099715 0.2036279 0.30038928 0.24856236 0.061932069 -3.5099715 0 360600 -3.5099715 -3.5099715 -0.0046632431 -0.0013745566 -0.0038762678 -0.0087389048 -3.5099715 0 360700 -3.5099715 -3.5099715 -5.4085721e-05 8.8100586e-05 -0.00032180262 7.1444873e-05 -3.5099715 0 360702 -3.5099715 -3.5099715 1.4274269e-06 -9.2322556e-06 1.8579949e-05 -5.0654126e-06 -3.5099715 0 Loop time of 1.14983 on 1 procs for 355 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50995505657 -3.50997148154 -3.50997148154 Force two-norm initial, final = 0.0110398 8.12438e-09 Force max component initial, final = 0.00874773 1.97252e-09 Final line search alpha, max atom move = 0.5 9.86261e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98984 | 0.98984 | 0.98984 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 2.57 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.04 Other | | 0.1299 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 360702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360702 -3.5108338 -3.5108338 -60.330437 30.628916 -37.057441 -174.56278 -3.5108338 0 360800 -3.5108693 -3.5108693 -0.77905041 -0.089878504 -0.81509776 -1.432175 -3.5108693 0 360900 -3.5108693 -3.5108693 -0.015969586 -0.022609545 -0.0029077365 -0.022391475 -3.5108693 0 361000 -3.5108693 -3.5108693 -9.8746275e-05 -6.3925158e-05 -0.00012701488 -0.00010529879 -3.5108693 0 361057 -3.5108693 -3.5108693 -8.4755707e-08 -7.8630205e-07 2.1010187e-06 -1.5689838e-06 -3.5108693 0 Loop time of 0.854082 on 1 procs for 355 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51083381821 -3.51086931153 -3.51086931153 Force two-norm initial, final = 0.0161806 7.77448e-10 Force max component initial, final = 0.0128591 1.54744e-10 Final line search alpha, max atom move = 0.5 7.73721e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73778 | 0.73778 | 0.73778 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03031 | 0.03031 | 0.03031 | 0.0 | 3.55 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.05 Other | | 0.08548 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 361057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361057 -3.5119706 -3.5119706 -77.813045 40.320683 -50.715442 -223.04438 -3.5119706 0 361100 -3.5120284 -3.5120284 -5.304424 -10.016126 0.84110693 -6.7382531 -3.5120284 0 361200 -3.5120293 -3.5120293 -0.18319334 -0.094674808 -0.14782907 -0.30707616 -3.5120293 0 361300 -3.5120293 -3.5120293 -0.00048815074 -0.00036808907 -0.0014885787 0.00039221552 -3.5120293 0 361400 -3.5120293 -3.5120293 -8.2578592e-07 -4.0229471e-05 5.9856485e-05 -2.2104372e-05 -3.5120293 0 361412 -3.5120293 -3.5120293 -1.9417882e-07 -1.5653481e-06 3.5655749e-06 -2.5827632e-06 -3.5120293 0 Loop time of 1.09918 on 1 procs for 355 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5119706296 -3.51202930066 -3.51202930066 Force two-norm initial, final = 0.0207228 1.18548e-09 Force max component initial, final = 0.0164273 2.6255e-10 Final line search alpha, max atom move = 0.5 1.31275e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89954 | 0.89954 | 0.89954 | 0.0 | 81.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080041 | 0.080041 | 0.080041 | 0.0 | 7.28 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.05 Other | | 0.119 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 361412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361412 -3.5133229 -3.5133229 -90.080792 48.040446 -61.056695 -257.22613 -3.5133229 0 361500 -3.5134039 -3.5134039 0.15806384 0.58036319 0.47226248 -0.57843416 -3.5134039 0 361600 -3.5134039 -3.5134039 0.079105709 0.10087655 0.11295919 0.023481392 -3.5134039 0 361700 -3.5134039 -3.5134039 0.00025502697 0.00078023071 -0.00033610195 0.00032095213 -3.5134039 0 361718 -3.5134039 -3.5134039 0.00016387506 0.00011023523 -0.00068326852 0.0010646585 -3.5134039 0 Loop time of 0.684358 on 1 procs for 306 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 = -3.51332294289 -3.51340391159 -3.51340391159 Force two-norm initial, final = 0.0240648 9.90543e-08 Force max component initial, final = 0.01894 7.83957e-08 Final line search alpha, max atom move = 1 7.83957e-08 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56836 | 0.56836 | 0.56836 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 3.75 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.05 Other | | 0.08988 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 361718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361718 -3.5148082 -3.5148082 -95.890937 58.96925 -70.615105 -276.02696 -3.5148082 0 361800 -3.5149026 -3.5149026 3.2833093 7.699661 0.59198868 1.5582784 -3.5149026 0 361900 -3.514903 -3.514903 0.72067405 0.1134559 1.3992088 0.64935742 -3.514903 0 362000 -3.514903 -3.514903 0.065333703 0.037543085 0.10404099 0.054417029 -3.514903 0 362100 -3.514903 -3.514903 0.0032682992 0.0063565339 0.00072677997 0.0027215838 -3.514903 0 362200 -3.514903 -3.514903 0.00059804971 0.00071370125 0.00071657515 0.00036387273 -3.514903 0 362300 -3.514903 -3.514903 6.0988242e-06 1.6486569e-06 1.1003357e-05 5.6444585e-06 -3.514903 0 362388 -3.514903 -3.514903 3.3898107e-07 3.6960357e-07 9.7788419e-08 5.4955123e-07 -3.514903 0 Loop time of 2.33769 on 1 procs for 670 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51480822534 -3.51490304184 -3.51490304184 Force two-norm initial, final = 0.0260277 5.08283e-11 Force max component initial, final = 0.0203185 4.04549e-11 Final line search alpha, max atom move = 1 4.04549e-11 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9697 | 1.9697 | 1.9697 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09848 | 0.09848 | 0.09848 | 0.0 | 4.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.04 Other | | 0.2685 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 362388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362388 -3.5162757 -3.5162757 -90.683826 69.58145 -78.666801 -262.96613 -3.5162757 0 362400 -3.5163532 -3.5163532 -71.443174 -90.061397 -3.653116 -120.61501 -3.5163532 0 362500 -3.5163649 -3.5163649 -1.4259904 -2.4854096 -1.5049627 -0.28759901 -3.5163649 0 362600 -3.5163649 -3.5163649 0.21574816 0.20108061 0.34892393 0.097239924 -3.5163649 0 362700 -3.5163649 -3.5163649 -0.011183176 0.00027320195 -0.02001627 -0.013806458 -3.5163649 0 362744 -3.5163649 -3.5163649 7.3958363e-07 -2.4404074e-05 1.3909978e-05 1.2712847e-05 -3.5163649 0 Loop time of 1.21999 on 1 procs for 356 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51627565328 -3.51636491213 -3.51636491213 Force two-norm initial, final = 0.0253332 5.27696e-08 Force max component initial, final = 0.0193511 1.20604e-08 Final line search alpha, max atom move = 0.5 6.03021e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063462 | 0.063462 | 0.063462 | 0.0 | 5.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.04 Other | | 0.148 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 362744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362744 -3.5174881 -3.5174881 -74.285852 75.862345 -84.023595 -214.6963 -3.5174881 0 362800 -3.5175474 -3.5175474 1.9194171 0.3740901 9.627304 -4.243143 -3.5175474 0 362900 -3.5175477 -3.5175477 -0.67272352 -0.63770322 -1.2368236 -0.14364372 -3.5175477 0 363000 -3.5175477 -3.5175477 0.007166751 0.0020118842 0.0079821336 0.011506235 -3.5175477 0 363100 -3.5175477 -3.5175477 2.4386837e-07 5.8226814e-06 -4.9080288e-06 -1.8304748e-07 -3.5175477 0 Loop time of 0.693723 on 1 procs for 356 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5174881498 -3.51754769078 -3.51754769078 Force two-norm initial, final = 0.0213995 1.82775e-08 Force max component initial, final = 0.0157946 4.27633e-09 Final line search alpha, max atom move = 0.5 2.13817e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57873 | 0.57873 | 0.57873 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 4.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.07 Other | | 0.08369 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 363100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363100 -3.518127 -3.518127 -37.537699 82.008367 -82.061697 -112.55977 -3.518127 0 363200 -3.5181438 -3.5181438 -0.11589483 -0.29276932 0.68966836 -0.74458353 -3.5181438 0 363300 -3.5181438 -3.5181438 0.0027319255 -0.013427985 -0.019918788 0.041542549 -3.5181438 0 363400 -3.5181438 -3.5181438 8.9046979e-06 0.00012126994 8.0232713e-06 -0.00010257912 -3.5181438 0 363485 -3.5181438 -3.5181438 5.0006739e-07 6.7246521e-07 -3.4016956e-07 1.1679065e-06 -3.5181438 0 Loop time of 1.16468 on 1 procs for 385 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51812700891 -3.5181438269 -3.5181438269 Force two-norm initial, final = 0.0134009 1.41837e-09 Force max component initial, final = 0.00827886 3.1041e-10 Final line search alpha, max atom move = 0.5 1.55205e-10 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047051 | 0.047051 | 0.047051 | 0.0 | 4.04 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.04 Other | | 0.1093 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 363485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363485 -3.5178826 -3.5178826 18.619861 82.327991 -71.926228 45.45782 -3.5178826 0 363500 -3.5178857 -3.5178857 -1.6440046 -6.3908874 2.299425 -0.84055137 -3.5178857 0 363600 -3.5178858 -3.5178858 -0.0058594915 0.051863374 0.10764735 -0.1770892 -3.5178858 0 363700 -3.5178858 -3.5178858 0.0086043906 0.013294696 0.013883541 -0.0013650649 -3.5178858 0 363800 -3.5178858 -3.5178858 0.0012193294 0.0011829656 0.00090066098 0.0015743615 -3.5178858 0 363841 -3.5178858 -3.5178858 1.5096057e-07 1.1422973e-05 -9.6711727e-06 -1.2989184e-06 -3.5178858 0 Loop time of 0.970474 on 1 procs for 356 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51788261066 -3.51788584425 -3.51788584425 Force two-norm initial, final = 0.00905913 2.64584e-08 Force max component initial, final = 0.00605463 7.45672e-09 Final line search alpha, max atom move = 0.5 3.72836e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80404 | 0.80404 | 0.80404 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040886 | 0.040886 | 0.040886 | 0.0 | 4.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.05 Other | | 0.1249 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 363841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363841 -3.5166312 -3.5166312 84.482658 74.400336 -54.585064 233.6327 -3.5166312 0 363900 -3.5166926 -3.5166926 0.97569788 2.5106311 -2.9095428 3.3260054 -3.5166926 0 364000 -3.5166928 -3.5166928 0.38041572 0.73043054 0.10083434 0.30998228 -3.5166928 0 364100 -3.5166928 -3.5166928 0.0015135071 0.0023462044 0.0036414973 -0.0014471806 -3.5166928 0 364153 -3.5166928 -3.5166928 -0.0033955375 -0.0074644943 -0.0020911035 -0.00063101459 -3.5166928 0 Loop time of 1.30686 on 1 procs for 312 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 = -3.51663122885 -3.51669276287 -3.51669276287 Force two-norm initial, final = 0.0225054 5.94257e-07 Force max component initial, final = 0.0171829 5.49085e-07 Final line search alpha, max atom move = 1 5.49085e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077719 | 0.077719 | 0.077719 | 0.0 | 5.95 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.04 Other | | 0.1311 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 364153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364153 -3.5145555 -3.5145555 144.88579 59.951753 -33.853449 408.55908 -3.5145555 0 364200 -3.5147296 -3.5147296 -0.35622013 15.002296 -29.617623 13.546667 -3.5147296 0 364300 -3.5147313 -3.5147313 0.37744814 0.40679652 -0.015762036 0.74130993 -3.5147313 0 364400 -3.5147313 -3.5147313 -0.0014326511 -0.030629984 -0.00418766 0.030519691 -3.5147313 0 364500 -3.5147313 -3.5147313 -0.0009283136 -0.0011124029 -0.0012798369 -0.00039270097 -3.5147313 0 364508 -3.5147313 -3.5147313 -3.4632694e-07 5.147201e-05 -0.00019070324 0.00013819225 -3.5147313 0 Loop time of 1.32511 on 1 procs for 355 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51455551842 -3.51473127515 -3.51473127515 Force two-norm initial, final = 0.0377341 2.61452e-08 Force max component initial, final = 0.0300549 1.40347e-08 Final line search alpha, max atom move = 0.5 7.01736e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07979 | 0.07979 | 0.07979 | 0.0 | 6.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.04 Other | | 0.1346 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 364508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364508 -3.512036 -3.512036 182.38904 35.658595 -17.986662 529.49519 -3.512036 0 364600 -3.5123151 -3.5123151 -0.0047904771 1.6510061 -0.17043005 -1.4949475 -3.5123151 0 364700 -3.5123152 -3.5123152 0.076115073 0.28608448 -0.073117135 0.015377874 -3.5123152 0 364800 -3.5123152 -3.5123152 0.0047850055 0.0013967938 0.011234967 0.0017232552 -3.5123152 0 364900 -3.5123152 -3.5123152 7.8387051e-05 0.00013734416 3.4356289e-05 6.3460707e-05 -3.5123152 0 365000 -3.5123152 -3.5123152 2.432778e-07 -1.2694016e-08 4.8886297e-07 2.5366446e-07 -3.5123152 0 365100 -3.5123152 -3.5123152 1.0600105e-09 1.3618178e-09 3.5572749e-10 1.4624863e-09 -3.5123152 0 365120 -3.5123152 -3.5123152 1.4685558e-09 3.4318785e-13 2.3582828e-09 2.0470415e-09 -3.5123152 0 Loop time of 2.19191 on 1 procs for 612 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51203596064 -3.51231522582 -3.51231522582 Force two-norm initial, final = 0.0483261 3.13163e-13 Force max component initial, final = 0.0389663 1.73633e-13 Final line search alpha, max atom move = 1 1.73633e-13 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8604 | 1.8604 | 1.8604 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085162 | 0.085162 | 0.085162 | 0.0 | 3.89 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.04 Other | | 0.2453 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 365120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365120 -3.5094242 -3.5094242 196.1802 12.473755 -4.3378064 580.40465 -3.5094242 0 365200 -3.5097504 -3.5097504 3.5490902 2.4501902 5.6053005 2.5917797 -3.5097504 0 365300 -3.5097508 -3.5097508 0.60437715 0.58844113 -0.26547557 1.4901659 -3.5097508 0 365400 -3.5097508 -3.5097508 -0.05091673 0.0026585831 -0.082056774 -0.073351998 -3.5097508 0 365476 -3.5097508 -3.5097508 0.00019567078 0.00025674756 0.00020961306 0.00012065171 -3.5097508 0 Loop time of 0.724725 on 1 procs for 356 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5094241548 -3.50975078923 -3.50975078923 Force two-norm initial, final = 0.0527503 3.9219e-07 Force max component initial, final = 0.0427338 7.97949e-08 Final line search alpha, max atom move = 0.5 3.98975e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.599 | 0.599 | 0.599 | 0.0 | 82.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03387 | 0.03387 | 0.03387 | 0.0 | 4.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.06 Other | | 0.09133 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 365476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365476 -3.5069415 -3.5069415 192.91875 -5.0437493 3.2650034 580.53501 -3.5069415 0 365500 -3.5072459 -3.5072459 -32.458454 -24.57276 -54.272475 -18.530127 -3.5072459 0 365600 -3.5072615 -3.5072615 -0.11150431 -0.33898957 -0.43078656 0.43526322 -3.5072615 0 365700 -3.5072615 -3.5072615 -0.0099218798 -0.0068192631 -0.0078180488 -0.015128327 -3.5072615 0 365730 -3.5072615 -3.5072615 -0.00055039447 0.0022006401 4.0386091e-05 -0.0038922096 -3.5072615 0 Loop time of 0.819349 on 1 procs for 254 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50694147735 -3.50726148876 -3.50726148876 Force two-norm initial, final = 0.0525211 3.81452e-07 Force max component initial, final = 0.0427668 2.86715e-07 Final line search alpha, max atom move = 1 2.86715e-07 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6809 | 0.6809 | 0.6809 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 2.65 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.04 Other | | 0.1163 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 365730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365730 -3.5046931 -3.5046931 178.90022 -16.660604 7.0941914 546.26707 -3.5046931 0 365800 -3.5049739 -3.5049739 0.59458225 0.52012361 -0.68332004 1.9469432 -3.5049739 0 365900 -3.504974 -3.504974 0.0094503384 -0.027446859 0.047058083 0.0087397912 -3.504974 0 366000 -3.504974 -3.504974 0.00020885843 0.00025738278 0.00029579274 7.3399756e-05 -3.504974 0 366085 -3.504974 -3.504974 -1.7926959e-09 -1.2821033e-07 -2.8058709e-07 4.0341934e-07 -3.504974 0 Loop time of 0.832638 on 1 procs for 355 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50469308144 -3.5049739539 -3.5049739539 Force two-norm initial, final = 0.0491939 7.20745e-11 Force max component initial, final = 0.0402648 2.97346e-11 Final line search alpha, max atom move = 0.5 1.48673e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71688 | 0.71688 | 0.71688 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030248 | 0.030248 | 0.030248 | 0.0 | 3.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.0849 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 366085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366085 -3.5044274 -3.5044274 38.678132 9.1971566 -12.74558 119.58282 -3.5044274 0 366100 -3.504441 -3.504441 1.7985875 -1.2848741 -3.9142378 10.594874 -3.504441 0 366200 -3.5044423 -3.5044423 -0.23898057 -0.12334686 -0.55048604 -0.043108792 -3.5044423 0 366300 -3.5044423 -3.5044423 0.00041618685 0.0010692944 0.00056775314 -0.00038848698 -3.5044423 0 366400 -3.5044423 -3.5044423 -1.1214407e-06 -5.0873427e-06 -3.6488726e-06 5.3718932e-06 -3.5044423 0 366500 -3.5044423 -3.5044423 5.0194922e-08 -3.4730751e-08 1.0178865e-07 8.3526873e-08 -3.5044423 0 366600 -3.5044423 -3.5044423 3.5143012e-10 1.4063138e-08 -6.803312e-09 -6.2055355e-09 -3.5044423 0 366618 -3.5044423 -3.5044423 -2.8449675e-09 -3.4140371e-09 -1.9286085e-09 -3.192257e-09 -3.5044423 0 Loop time of 1.44501 on 1 procs for 533 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5044274337 -3.50444226655 -3.50444226655 Force two-norm initial, final = 0.0107876 4.25978e-13 Force max component initial, final = 0.00881913 2.51814e-13 Final line search alpha, max atom move = 1 2.51814e-13 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047557 | 0.047557 | 0.047557 | 0.0 | 3.29 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.1996 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 366618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366618 -3.5021933 -3.5021933 162.01986 -18.612683 5.9704123 498.70186 -3.5021933 0 366700 -3.5024226 -3.5024226 -2.3006861 -4.0479182 -2.8701275 0.015987456 -3.5024226 0 366800 -3.5024229 -3.5024229 0.21284211 0.13957443 0.42380305 0.075148842 -3.5024229 0 366900 -3.5024229 -3.5024229 -0.062705106 -0.1084805 -0.066636969 -0.012997847 -3.5024229 0 366955 -3.5024229 -3.5024229 -0.0042078794 -0.0017070832 0.0014860833 -0.012402638 -3.5024229 0 Loop time of 0.920538 on 1 procs for 337 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 = -3.50219326729 -3.50242291883 -3.50242291883 Force two-norm initial, final = 0.0445894 1.1665e-06 Force max component initial, final = 0.0367837 9.14792e-07 Final line search alpha, max atom move = 1 9.14792e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71074 | 0.71074 | 0.71074 | 0.0 | 77.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076397 | 0.076397 | 0.076397 | 0.0 | 8.30 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.04 Other | | 0.1329 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 366955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366955 -3.5005312 -3.5005312 135.00202 -26.947149 5.9154401 426.03777 -3.5005312 0 367000 -3.5006998 -3.5006998 14.969929 1.7493846 -12.583931 55.744333 -3.5006998 0 367100 -3.500702 -3.500702 -0.3540389 0.63248596 -0.92207705 -0.77252561 -3.500702 0 367200 -3.500702 -3.500702 -0.014195142 -0.021852667 -0.001448876 -0.019283883 -3.500702 0 367300 -3.500702 -3.500702 -0.0034031484 -0.0010933346 -0.0062133285 -0.0029027822 -3.500702 0 367311 -3.500702 -3.500702 -3.2359252e-07 1.9576646e-06 -8.2117795e-06 5.2833374e-06 -3.500702 0 Loop time of 1.01268 on 1 procs for 356 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50053124027 -3.50070199869 -3.50070199869 Force two-norm initial, final = 0.0380886 9.64821e-08 Force max component initial, final = 0.0314401 2.03864e-08 Final line search alpha, max atom move = 0.5 1.01932e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82127 | 0.82127 | 0.82127 | 0.0 | 81.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046481 | 0.046481 | 0.046481 | 0.0 | 4.59 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.04 Other | | 0.1444 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 367311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367311 -3.4991557 -3.4991557 111.55431 -26.353231 5.1343441 355.88182 -3.4991557 0 367400 -3.4992761 -3.4992761 -1.8482331 2.2012085 -3.2641345 -4.4817734 -3.4992761 0 367500 -3.4992762 -3.4992762 0.28013453 0.066490094 0.44785234 0.32606114 -3.4992762 0 367600 -3.4992762 -3.4992762 -0.016267684 0.031094528 -0.052521215 -0.027376365 -3.4992762 0 367700 -3.4992762 -3.4992762 -0.0001140658 -0.001687212 -0.00025841906 0.0016034336 -3.4992762 0 367800 -3.4992762 -3.4992762 4.5604951e-05 6.5402086e-05 1.4557124e-05 5.6855642e-05 -3.4992762 0 367900 -3.4992762 -3.4992762 4.7477974e-07 -1.2716371e-06 4.9263139e-06 -2.2303376e-06 -3.4992762 0 367965 -3.4992762 -3.4992762 1.0635583e-07 2.8444111e-07 5.6701036e-08 -2.2074651e-08 -3.4992762 0 Loop time of 2.03516 on 1 procs for 654 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49915569333 -3.49927620489 -3.49927620489 Force two-norm initial, final = 0.0317371 2.18549e-11 Force max component initial, final = 0.0262746 2.10091e-11 Final line search alpha, max atom move = 1 2.10091e-11 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7433 | 1.7433 | 1.7433 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083131 | 0.083131 | 0.083131 | 0.0 | 4.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.2077 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 367965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367965 -3.4980546 -3.4980546 88.488202 -23.713117 3.7569583 285.42076 -3.4980546 0 368000 -3.4981313 -3.4981313 9.1141732 7.2683136 14.845128 5.2290784 -3.4981313 0 368100 -3.4981333 -3.4981333 0.27686586 -0.74926257 0.86007591 0.71978425 -3.4981333 0 368200 -3.4981334 -3.4981334 0.11216324 0.13340735 0.019645159 0.18343722 -3.4981334 0 368300 -3.4981334 -3.4981334 -0.0021743446 0.012245276 -0.021302286 0.0025339756 -3.4981334 0 368400 -3.4981334 -3.4981334 8.045976e-05 -6.0938305e-05 1.9288004e-05 0.00028302958 -3.4981334 0 368500 -3.4981334 -3.4981334 1.7375726e-07 2.8852391e-07 4.4727234e-07 -2.1452446e-07 -3.4981334 0 368595 -3.4981334 -3.4981334 1.1416456e-09 5.5437237e-10 1.7793475e-09 1.091217e-09 -3.4981334 0 Loop time of 2.05615 on 1 procs for 630 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4980546246 -3.49813336645 -3.49813336645 Force two-norm initial, final = 0.0254179 1.73379e-13 Force max component initial, final = 0.0210805 1.31456e-13 Final line search alpha, max atom move = 1 1.31456e-13 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7399 | 1.7399 | 1.7399 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083737 | 0.083737 | 0.083737 | 0.0 | 4.07 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2315 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 368595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368595 -3.4972166 -3.4972166 65.237033 -22.509066 2.4697284 215.75044 -3.4972166 0 368600 -3.4972492 -3.4972492 9.1739329 14.744031 24.561005 -11.783237 -3.4972492 0 368700 -3.4972625 -3.4972625 -0.10138397 -0.25478321 -0.30134888 0.2519802 -3.4972625 0 368800 -3.4972625 -3.4972625 -0.0017441232 0.0010021815 -0.002644168 -0.0035903829 -3.4972625 0 368900 -3.4972625 -3.4972625 -5.767534e-05 -1.5558677e-05 -3.9428223e-05 -0.00011803912 -3.4972625 0 368932 -3.4972625 -3.4972625 -1.9918397e-05 -4.3861983e-05 5.7070317e-05 -7.2963525e-05 -3.4972625 0 Loop time of 1.21029 on 1 procs for 337 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49721659144 -3.4972625286 -3.4972625286 Force two-norm initial, final = 0.0192452 7.87976e-09 Force max component initial, final = 0.0159398 5.3906e-09 Final line search alpha, max atom move = 1 5.3906e-09 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94831 | 0.94831 | 0.94831 | 0.0 | 78.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062804 | 0.062804 | 0.062804 | 0.0 | 5.19 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.1986 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 368932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368932 -3.4966291 -3.4966291 47.302597 -13.820878 2.8855762 152.84309 -3.4966291 0 369000 -3.4966521 -3.4966521 4.2952934 5.9271297 3.4044471 3.5543034 -3.4966521 0 369100 -3.4966522 -3.4966522 -0.44500552 -0.33743831 -0.58773716 -0.40984109 -3.4966522 0 369200 -3.4966522 -3.4966522 0.054158397 0.051466865 0.055116322 0.055892004 -3.4966522 0 369287 -3.4966522 -3.4966522 -2.0824034e-05 0.00020314848 -0.00027646539 1.0844812e-05 -3.4966522 0 Loop time of 0.826223 on 1 procs for 355 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49662912402 -3.49665218528 -3.49665218528 Force two-norm initial, final = 0.0135578 6.51576e-08 Force max component initial, final = 0.0112948 2.04335e-08 Final line search alpha, max atom move = 0.5 1.02168e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70203 | 0.70203 | 0.70203 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044156 | 0.044156 | 0.044156 | 0.0 | 5.34 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.06 Other | | 0.07947 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108890 ave 108890 max 108890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108890 Ave neighs/atom = 938.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 369287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369287 -3.4962842 -3.4962842 28.365613 -6.9938193 2.58584 89.504819 -3.4962842 0 369300 -3.4962914 -3.4962914 -3.3590938 -2.702628 -1.5166694 -5.8579839 -3.4962914 0 369400 -3.4962922 -3.4962922 -0.037367567 -0.067195612 -0.38228417 0.33737708 -3.4962922 0 369500 -3.4962922 -3.4962922 -5.8419034e-05 -7.3212744e-05 -2.163886e-05 -8.0405499e-05 -3.4962922 0 369600 -3.4962922 -3.4962922 -2.1586956e-08 5.4231021e-08 3.5613596e-08 -1.5460549e-07 -3.4962922 0 369672 -3.4962922 -3.4962922 1.4641761e-09 2.4834973e-09 9.6374336e-10 9.4528766e-10 -3.4962922 0 Loop time of 0.724731 on 1 procs for 385 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 = -3.49628419339 -3.49629222846 -3.49629222846 Force two-norm initial, final = 0.00792581 2.68802e-13 Force max component initial, final = 0.00661541 1.83579e-13 Final line search alpha, max atom move = 1 1.83579e-13 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60575 | 0.60575 | 0.60575 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0311 | 0.0311 | 0.0311 | 0.0 | 4.29 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.0873 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 369672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369672 -3.4961788 -3.4961788 8.1952666 -2.6035571 0.039621502 27.149736 -3.4961788 0 369700 -3.4961795 -3.4961795 1.9509054 1.0030966 4.3702602 0.47935949 -3.4961795 0 369800 -3.4961796 -3.4961796 -0.011031702 -0.0093044202 -0.014781976 -0.00900871 -3.4961796 0 369900 -3.4961796 -3.4961796 -0.00020556429 3.3902823e-05 -5.4597793e-05 -0.0005959979 -3.4961796 0 370000 -3.4961796 -3.4961796 -5.7473518e-08 -7.2952166e-08 5.128381e-07 -6.1230649e-07 -3.4961796 0 370009 -3.4961796 -3.4961796 -3.0581679e-07 -2.7278292e-07 -6.2326841e-07 -2.1399044e-08 -3.4961796 0 Loop time of 1.01664 on 1 procs for 337 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49617877991 -3.49617955989 -3.49617955989 Force two-norm initial, final = 0.00241986 6.59629e-11 Force max component initial, final = 0.00200688 4.60727e-11 Final line search alpha, max atom move = 1 4.60727e-11 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86035 | 0.86035 | 0.86035 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041624 | 0.041624 | 0.041624 | 0.0 | 4.09 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.04 Other | | 0.1141 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 370009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370009 -3.4963117 -3.4963117 -7.9408039 5.8872281 0.40056616 -30.110206 -3.4963117 0 370100 -3.4963127 -3.4963127 0.32929635 0.21684668 0.39198229 0.37906009 -3.4963127 0 370200 -3.4963127 -3.4963127 -8.3823275e-05 -0.00019071527 -0.000224149 0.00016339444 -3.4963127 0 370300 -3.4963127 -3.4963127 -2.414645e-05 -2.4269699e-05 -1.6306785e-06 -4.6538973e-05 -3.4963127 0 370400 -3.4963127 -3.4963127 -6.3866982e-07 -2.4157046e-07 -8.5777635e-07 -8.1666265e-07 -3.4963127 0 370500 -3.4963127 -3.4963127 1.2331971e-09 1.7715159e-09 8.6584584e-09 -6.7303829e-09 -3.4963127 0 370556 -3.4963127 -3.4963127 -1.0904156e-09 -2.1574682e-09 -5.769062e-10 -5.368724e-10 -3.4963127 0 Loop time of 2.07343 on 1 procs for 547 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 = -3.49631165413 -3.49631265547 -3.49631265547 Force two-norm initial, final = 0.00272657 1.87471e-13 Force max component initial, final = 0.00222579 1.59477e-13 Final line search alpha, max atom move = 1 1.59477e-13 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6407 | 1.6407 | 1.6407 | 0.0 | 79.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 6.48 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.04 Other | | 0.2974 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108754 ave 108754 max 108754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108754 Ave neighs/atom = 937.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 370556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370556 -3.4966823 -3.4966823 -28.232831 7.9220754 -2.516295 -90.104275 -3.4966823 0 370600 -3.4966908 -3.4966908 -0.29417895 -0.72349656 0.70145849 -0.86049878 -3.4966908 0 370700 -3.4966909 -3.4966909 0.018256574 0.068223258 0.018480563 -0.0319341 -3.4966909 0 370800 -3.4966909 -3.4966909 0.00022481313 3.0111847e-05 0.00028090942 0.00036341813 -3.4966909 0 370900 -3.4966909 -3.4966909 -6.4137996e-07 -1.1647717e-06 -2.4316463e-06 1.6722781e-06 -3.4966909 0 370919 -3.4966909 -3.4966909 6.3673961e-07 -1.645963e-06 3.6923841e-06 -1.362023e-07 -3.4966909 0 Loop time of 1.46129 on 1 procs for 363 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49668227152 -3.49669088018 -3.49669088018 Force two-norm initial, final = 0.00797785 4.31504e-10 Force max component initial, final = 0.00666041 2.7291e-10 Final line search alpha, max atom move = 0.5 1.36455e-10 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.201 | 1.201 | 1.201 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062624 | 0.062624 | 0.062624 | 0.0 | 4.29 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.04 Other | | 0.197 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 370919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370919 -3.4972966 -3.4972966 -44.846815 13.875799 -1.9494457 -146.4668 -3.4972966 0 371000 -3.4973199 -3.4973199 -0.036982674 0.08074305 -0.28053626 0.08884519 -3.4973199 0 371100 -3.4973199 -3.4973199 0.023605815 0.028813022 0.013208869 0.028795555 -3.4973199 0 371200 -3.4973199 -3.4973199 0.00047898622 0.0046014214 -0.00034366954 -0.0028207932 -3.4973199 0 371300 -3.4973199 -3.4973199 0.00054645673 0.0012691229 0.00016587012 0.00020437716 -3.4973199 0 371400 -3.4973199 -3.4973199 9.5220238e-07 7.158932e-07 2.1307595e-06 9.9544432e-09 -3.4973199 0 371497 -3.4973199 -3.4973199 -3.7085242e-08 4.5859816e-08 -3.722666e-08 -1.1988888e-07 -3.4973199 0 Loop time of 1.74032 on 1 procs for 578 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49729662322 -3.49731987832 -3.49731987832 Force two-norm initial, final = 0.0129921 1.23524e-11 Force max component initial, final = 0.0108255 8.86106e-12 Final line search alpha, max atom move = 1 8.86106e-12 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 79.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 5.97 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.2607 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 371497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371497 -3.4981639 -3.4981639 -63.309951 16.620528 -3.5568286 -202.99355 -3.4981639 0 371500 -3.4981923 -3.4981923 -43.029079 -143.88274 -81.480845 96.276345 -3.4981923 0 371600 -3.4982094 -3.4982094 -0.46070423 -0.5380618 -0.29102473 -0.55302616 -3.4982094 0 371691 -3.4982094 -3.4982094 -0.00012948769 -0.0005637856 3.2579965e-05 0.00014274255 -3.4982094 0 Loop time of 0.761168 on 1 procs for 194 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49816393151 -3.49820937868 -3.49820937868 Force two-norm initial, final = 0.0179988 1.63308e-07 Force max component initial, final = 0.0150007 4.16512e-08 Final line search alpha, max atom move = 0.5 2.08256e-08 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65806 | 0.65806 | 0.65806 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 2.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.04 Other | | 0.08387 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 371691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371691 -3.4992953 -3.4992953 -80.210808 20.163213 -4.069283 -256.72635 -3.4992953 0 371700 -3.4993584 -3.4993584 70.095559 123.59443 65.998729 20.693523 -3.4993584 0 371800 -3.4993703 -3.4993703 -0.0077951954 -0.14581051 -0.38906695 0.51149187 -3.4993703 0 371900 -3.4993703 -3.4993703 -0.022169423 -0.015777657 0.004462841 -0.055193453 -3.4993703 0 372000 -3.4993703 -3.4993703 0.0030537964 0.0026628599 0.005218669 0.0012798603 -3.4993703 0 372100 -3.4993703 -3.4993703 -3.3975049e-05 1.8955092e-05 7.126558e-05 -0.00019214582 -3.4993703 0 372124 -3.4993703 -3.4993703 1.0787999e-05 -1.1071088e-06 -7.8128599e-06 4.1283965e-05 -3.4993703 0 Loop time of 1.52396 on 1 procs for 433 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49929529106 -3.49937032838 -3.49937032838 Force two-norm initial, final = 0.0228249 4.49343e-09 Force max component initial, final = 0.0189667 3.05002e-09 Final line search alpha, max atom move = 1 3.05002e-09 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072108 | 0.072108 | 0.072108 | 0.0 | 4.73 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.04 Other | | 0.1842 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 372124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372124 -3.5007044 -3.5007044 -97.884545 21.517454 -5.0826077 -310.08848 -3.5007044 0 372200 -3.5008158 -3.5008158 0.21791245 0.3912913 0.49503345 -0.2325874 -3.5008158 0 372300 -3.5008159 -3.5008159 -0.0037806673 -0.019439646 -0.0020142779 0.010111922 -3.5008159 0 372400 -3.5008159 -3.5008159 0.00026931878 -3.8982013e-05 0.0011156465 -0.00026870816 -3.5008159 0 372479 -3.5008159 -3.5008159 -2.3011874e-08 2.7489758e-06 -1.2202493e-07 -2.6959865e-06 -3.5008159 0 Loop time of 0.982143 on 1 procs for 355 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50070439985 -3.5008158993 -3.5008158993 Force two-norm initial, final = 0.027617 2.07604e-09 Force max component initial, final = 0.0229018 5.86541e-10 Final line search alpha, max atom move = 0.5 2.9327e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77498 | 0.77498 | 0.77498 | 0.0 | 78.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058859 | 0.058859 | 0.058859 | 0.0 | 5.99 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.05 Other | | 0.1478 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 372479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372479 -3.5024003 -3.5024003 -116.03657 20.155811 -5.1943479 -363.07118 -3.5024003 0 372500 -3.5025449 -3.5025449 41.30443 30.404939 65.121405 28.386947 -3.5025449 0 372600 -3.5025556 -3.5025556 0.70273762 0.33933497 -0.086137253 1.8550151 -3.5025556 0 372700 -3.5025557 -3.5025557 0.017853413 0.011237243 0.015770028 0.026552967 -3.5025557 0 372800 -3.5025557 -3.5025557 0.00033840352 0.00014301987 0.0013259783 -0.0004537876 -3.5025557 0 372900 -3.5025557 -3.5025557 2.1359442e-06 4.9385625e-06 8.644761e-06 -7.1754908e-06 -3.5025557 0 372960 -3.5025557 -3.5025557 -7.2740296e-09 -3.5766911e-09 -1.0810774e-09 -1.716432e-08 -3.5025557 0 Loop time of 1.69688 on 1 procs for 481 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5024003264 -3.50255566431 -3.50255566431 Force two-norm initial, final = 0.0323508 3.54074e-12 Force max component initial, final = 0.0268045 1.2672e-12 Final line search alpha, max atom move = 0.5 6.33601e-13 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4105 | 1.4105 | 1.4105 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 5.96 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.04 Other | | 0.1845 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 372960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372960 -3.5043881 -3.5043881 -132.69983 16.029736 -3.6688851 -410.46035 -3.5043881 0 373000 -3.5045873 -3.5045873 9.4632478 -4.1165531 15.273159 17.233138 -3.5045873 0 373100 -3.5045918 -3.5045918 0.51783878 1.3626439 0.14807638 0.042796051 -3.5045918 0 373200 -3.5045918 -3.5045918 0.071651307 0.023139925 0.12467093 0.067143066 -3.5045918 0 373300 -3.5045918 -3.5045918 0.0062042887 0.0011874182 0.0087381322 0.0086873158 -3.5045918 0 373318 -3.5045918 -3.5045918 0.00035007485 0.000392228 0.00031228436 0.0003457122 -3.5045918 0 Loop time of 0.670239 on 1 procs for 358 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50438811871 -3.50459182774 -3.50459182774 Force two-norm initial, final = 0.0366666 1.90932e-07 Force max component initial, final = 0.0302895 4.54512e-08 Final line search alpha, max atom move = 0.5 2.27256e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56141 | 0.56141 | 0.56141 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028501 | 0.028501 | 0.028501 | 0.0 | 4.25 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.07978 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 373318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373318 -3.5066594 -3.5066594 -146.23171 12.195365 -0.88536219 -450.00513 -3.5066594 0 373400 -3.5069107 -3.5069107 0.64180189 0.90647444 -0.24366767 1.2625989 -3.5069107 0 373500 -3.5069107 -3.5069107 -0.010400769 -0.010285721 -0.0070583378 -0.013858247 -3.5069107 0 373600 -3.5069107 -3.5069107 -0.0010777853 -0.0023373626 -0.0011089424 0.00021294904 -3.5069107 0 373700 -3.5069107 -3.5069107 -1.9794461e-05 -1.1796307e-05 -2.7055187e-05 -2.0531889e-05 -3.5069107 0 373800 -3.5069107 -3.5069107 1.3809181e-08 -1.1945417e-06 8.3829315e-07 3.9767613e-07 -3.5069107 0 373900 -3.5069107 -3.5069107 -4.5783818e-09 -2.5652753e-08 3.185932e-09 8.7316759e-09 -3.5069107 0 373909 -3.5069107 -3.5069107 1.0287974e-09 5.5201419e-09 -6.3450242e-09 3.9112744e-09 -3.5069107 0 Loop time of 1.55333 on 1 procs for 591 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50665942988 -3.50691074153 -3.50691074153 Force two-norm initial, final = 0.0403543 8.64712e-13 Force max component initial, final = 0.0331906 4.67754e-13 Final line search alpha, max atom move = 1 4.67754e-13 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074138 | 0.074138 | 0.074138 | 0.0 | 4.77 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.1779 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 373909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373909 -3.5091686 -3.5091686 -158.83365 2.3755611 2.564602 -481.44111 -3.5091686 0 374000 -3.5094574 -3.5094574 -3.0697064 -9.8171713 0.6442369 -0.036184836 -3.5094574 0 374100 -3.5094584 -3.5094584 -0.51960065 -0.31775782 -0.9622361 -0.27880803 -3.5094584 0 374200 -3.5094585 -3.5094585 -0.056810017 -0.16846989 -0.009063384 0.0071032213 -3.5094585 0 374300 -3.5094585 -3.5094585 -0.0021654503 -0.0033225571 -0.00026484027 -0.0029089536 -3.5094585 0 374400 -3.5094585 -3.5094585 -1.9344122e-05 1.1453712e-06 -3.7238545e-05 -2.1939192e-05 -3.5094585 0 374500 -3.5094585 -3.5094585 -1.2627988e-07 -3.3929476e-07 3.4623684e-08 -7.4168561e-08 -3.5094585 0 374600 -3.5094585 -3.5094585 -9.8912825e-10 -1.4646324e-09 -2.9669279e-10 -1.2060595e-09 -3.5094585 0 374605 -3.5094585 -3.5094585 5.6834301e-10 7.7883295e-10 1.0574905e-09 -1.3129446e-10 -3.5094585 0 Loop time of 2.01976 on 1 procs for 696 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50916862099 -3.50945845479 -3.50945845479 Force two-norm initial, final = 0.0432368 1.92074e-13 Force max component initial, final = 0.0354895 7.79125e-14 Final line search alpha, max atom move = 1 7.79125e-14 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6869 | 1.6869 | 1.6869 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085166 | 0.085166 | 0.085166 | 0.0 | 4.22 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.04 Other | | 0.2466 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 374605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374605 -3.5118143 -3.5118143 -164.01768 -13.78155 6.6072866 -484.87878 -3.5118143 0 374700 -3.512117 -3.512117 1.063638 -3.9781349 0.55421408 6.6148347 -3.512117 0 374800 -3.5121172 -3.5121172 -0.019464268 0.30535662 0.079690966 -0.44344039 -3.5121172 0 374900 -3.5121172 -3.5121172 0.029086039 0.023383131 0.013022369 0.050852618 -3.5121172 0 374960 -3.5121172 -3.5121172 -7.860004e-06 0.00072290804 -0.00044842542 -0.00029806263 -3.5121172 0 Loop time of 1.1935 on 1 procs for 355 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5118143404 -3.51211723016 -3.51211723016 Force two-norm initial, final = 0.043852 1.93482e-07 Force max component initial, final = 0.0357223 5.32217e-08 Final line search alpha, max atom move = 0.5 2.66109e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99974 | 0.99974 | 0.99974 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 3.78 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.05 Other | | 0.148 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 374960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374960 -3.5144104 -3.5144104 -159.71901 -34.678191 15.566091 -460.04492 -3.5144104 0 375000 -3.5146788 -3.5146788 -9.72247 5.7554274 -19.057711 -15.865126 -3.5146788 0 375100 -3.5146853 -3.5146853 0.03094996 0.97035625 -0.7834641 -0.094042265 -3.5146853 0 375200 -3.5146853 -3.5146853 -0.0067838388 0.00022722429 -0.013316026 -0.0072627145 -3.5146853 0 375300 -3.5146853 -3.5146853 0.00092161295 0.0013588191 -0.00019015915 0.0015961789 -3.5146853 0 375332 -3.5146853 -3.5146853 -0.00011479596 -2.5622432e-05 -0.00031733003 -1.4354167e-06 -3.5146853 0 Loop time of 1.17873 on 1 procs for 372 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51441039891 -3.5146853049 -3.5146853049 Force two-norm initial, final = 0.0418406 2.61475e-08 Force max component initial, final = 0.0338733 2.3353e-08 Final line search alpha, max atom move = 1 2.3353e-08 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98098 | 0.98098 | 0.98098 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046476 | 0.046476 | 0.046476 | 0.0 | 3.94 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.04 Other | | 0.1506 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 375332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375332 -3.5166745 -3.5166745 -135.94357 -55.254747 33.011165 -385.58713 -3.5166745 0 375400 -3.5168685 -3.5168685 0.071848379 -0.75885347 4.909888 -3.9354894 -3.5168685 0 375500 -3.5168686 -3.5168686 -0.0008389633 0.0028789196 -0.0078367914 0.0024409819 -3.5168686 0 375600 -3.5168686 -3.5168686 -3.676247e-06 -0.00022187372 0.00012487441 8.5970571e-05 -3.5168686 0 375699 -3.5168686 -3.5168686 2.157134e-09 3.9950381e-09 -2.8993755e-09 5.3757395e-09 -3.5168686 0 Loop time of 1.00276 on 1 procs for 367 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51667448326 -3.51686864892 -3.51686864892 Force two-norm initial, final = 0.0355279 1.16083e-11 Force max component initial, final = 0.0283758 2.73684e-12 Final line search alpha, max atom move = 0.5 1.36842e-12 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84747 | 0.84747 | 0.84747 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031754 | 0.031754 | 0.031754 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.05 Other | | 0.123 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 375699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375699 -3.5182506 -3.5182506 -93.91415 -75.46863 54.496871 -260.77069 -3.5182506 0 375700 -3.5182584 -3.5182584 95.236011 80.696656 95.457149 109.55423 -3.5182584 0 375800 -3.5183383 -3.5183383 0.099261734 0.33975664 0.31000924 -0.35198068 -3.5183383 0 375900 -3.5183383 -3.5183383 -0.040476264 -0.0010699761 -0.061987346 -0.05837147 -3.5183383 0 376000 -3.5183383 -3.5183383 0.00013425919 -0.00022156289 -0.0001265389 0.00075087936 -3.5183383 0 376052 -3.5183383 -3.5183383 1.7510093e-05 2.3286107e-05 2.3984822e-05 5.2593507e-06 -3.5183383 0 Loop time of 1.07174 on 1 procs for 353 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51825064688 -3.51833832721 -3.51833832721 Force two-norm initial, final = 0.0248807 3.75198e-09 Force max component initial, final = 0.0191823 1.76363e-09 Final line search alpha, max atom move = 0.5 8.81813e-10 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90789 | 0.90789 | 0.90789 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0445 | 0.0445 | 0.0445 | 0.0 | 4.15 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.04 Other | | 0.1187 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 376052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376052 -3.5188734 -3.5188734 -37.412758 -92.734475 78.453548 -97.957346 -3.5188734 0 376100 -3.5188862 -3.5188862 -0.41121984 -1.3477724 0.13669439 -0.022581466 -3.5188862 0 376200 -3.5188862 -3.5188862 0.017428697 0.01590405 0.013063385 0.023318657 -3.5188862 0 376300 -3.5188862 -3.5188862 2.5937547e-05 -2.8232816e-05 1.9547194e-05 8.6498263e-05 -3.5188862 0 376324 -3.5188862 -3.5188862 2.0226414e-05 1.4007035e-05 1.246433e-05 3.4207878e-05 -3.5188862 0 Loop time of 0.956772 on 1 procs for 272 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51887337779 -3.51888617231 -3.51888617231 Force two-norm initial, final = 0.0126795 5.41409e-09 Force max component initial, final = 0.00720373 2.51568e-09 Final line search alpha, max atom move = 1 2.51568e-09 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84809 | 0.84809 | 0.84809 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 2.54 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.04 Other | | 0.08391 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 376324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376324 -3.5185349 -3.5185349 19.91769 -100.71295 96.019383 64.446634 -3.5185349 0 376400 -3.5185418 -3.5185418 0.10510297 0.072409863 -0.10409423 0.34699329 -3.5185418 0 376500 -3.5185418 -3.5185418 0.0012970703 0.0012886247 0.0020109605 0.00059162559 -3.5185418 0 376586 -3.5185418 -3.5185418 1.3288625e-06 -5.2317912e-06 -1.7106169e-06 1.0928996e-05 -3.5185418 0 Loop time of 0.524665 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51853492359 -3.51854179035 -3.51854179035 Force two-norm initial, final = 0.0118925 1.06785e-09 Force max component initial, final = 0.00740561 8.03605e-10 Final line search alpha, max atom move = 1 8.03605e-10 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43849 | 0.43849 | 0.43849 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 4.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.07 Other | | 0.06334 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 376586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376586 -3.5174951 -3.5174951 69.007163 -94.717988 103.74192 197.99756 -3.5174951 0 376600 -3.517537 -3.517537 -20.622944 10.197061 -35.127292 -36.938601 -3.517537 0 376700 -3.5175409 -3.5175409 -0.79325235 -1.0471945 -0.65737623 -0.67518632 -3.5175409 0 376800 -3.517541 -3.517541 -0.072429924 -0.12894267 -0.06267086 -0.025676243 -3.517541 0 376900 -3.517541 -3.517541 -0.0015386428 -0.0013324308 -0.0021638861 -0.0011196114 -3.517541 0 376942 -3.517541 -3.517541 7.1449356e-06 5.8362467e-06 -2.348998e-05 3.908854e-05 -3.517541 0 Loop time of 0.689753 on 1 procs for 356 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51749507064 -3.51754095574 -3.51754095574 Force two-norm initial, final = 0.0209389 6.97657e-08 Force max component initial, final = 0.0145599 1.36234e-08 Final line search alpha, max atom move = 0.5 6.81168e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58322 | 0.58322 | 0.58322 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030832 | 0.030832 | 0.030832 | 0.0 | 4.47 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.05 Other | | 0.07521 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 376942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376942 -3.5161126 -3.5161126 97.003764 -84.438913 100.81283 274.63737 -3.5161126 0 377000 -3.5161946 -3.5161946 5.1144515 2.800575 -0.54658997 13.08937 -3.5161946 0 377100 -3.5161948 -3.5161948 -0.52566292 -0.82251827 -0.92696181 0.17249132 -3.5161948 0 377200 -3.5161948 -3.5161948 -0.0070222797 -0.00056544563 0.0051409998 -0.025642393 -3.5161948 0 377300 -3.5161948 -3.5161948 -0.00059565449 -0.0016670028 0.0005822709 -0.00070223158 -3.5161948 0 377400 -3.5161948 -3.5161948 -9.1698124e-05 -4.5811718e-05 -0.00013931993 -8.9962726e-05 -3.5161948 0 377500 -3.5161948 -3.5161948 -1.367796e-06 -4.2620526e-06 1.0776181e-06 -9.1895338e-07 -3.5161948 0 377600 -3.5161948 -3.5161948 4.8060424e-09 4.3810473e-08 -4.2234595e-08 1.2842249e-08 -3.5161948 0 377656 -3.5161948 -3.5161948 -2.4892912e-09 -7.8494879e-09 1.0398605e-09 -6.5824625e-10 -3.5161948 0 Loop time of 1.71874 on 1 procs for 714 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.516112596 -3.51619484955 -3.51619484955 Force two-norm initial, final = 0.0268993 6.56473e-13 Force max component initial, final = 0.0201994 5.77582e-13 Final line search alpha, max atom move = 1 5.77582e-13 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4341 | 1.4341 | 1.4341 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061564 | 0.061564 | 0.061564 | 0.0 | 3.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.06 Other | | 0.2219 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 377656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377656 -3.514674 -3.514674 104.02759 -72.622942 91.825382 292.88032 -3.514674 0 377700 -3.5147647 -3.5147647 3.2913311 6.2219958 13.179882 -9.5278843 -3.5147647 0 377800 -3.5147665 -3.5147665 -0.16195005 -1.0041494 -2.4489413 2.9672405 -3.5147665 0 377900 -3.5147666 -3.5147666 0.15954972 0.58866827 0.21978847 -0.32980758 -3.5147666 0 378000 -3.5147666 -3.5147666 -0.042320409 -0.086495118 -0.083042296 0.042576186 -3.5147666 0 378100 -3.5147666 -3.5147666 0.0011719667 0.0015792293 0.001829556 0.00010711475 -3.5147666 0 378200 -3.5147666 -3.5147666 1.2332026e-07 4.2976714e-07 1.9237244e-07 -2.5217881e-07 -3.5147666 0 378235 -3.5147666 -3.5147666 -8.9467137e-08 -9.3755674e-08 6.5334456e-08 -2.3998019e-07 -3.5147666 0 Loop time of 1.44245 on 1 procs for 579 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51467397469 -3.51476655612 -3.51476655612 Force two-norm initial, final = 0.0281285 2.32938e-11 Force max component initial, final = 0.0215467 1.7654e-11 Final line search alpha, max atom move = 1 1.7654e-11 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066827 | 0.066827 | 0.066827 | 0.0 | 4.63 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.1732 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 378235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378235 -3.5133534 -3.5133534 97.058603 -60.527698 77.695586 274.00792 -3.5133534 0 378300 -3.513434 -3.513434 1.3155316 2.0046011 -0.59188553 2.5338792 -3.513434 0 378400 -3.513434 -3.513434 0.017309405 0.64660822 -0.29141261 -0.30326739 -3.513434 0 378500 -3.513434 -3.513434 0.0098064342 0.013317513 0.0031662047 0.012935585 -3.513434 0 378600 -3.513434 -3.513434 -0.00050501143 -0.0014820191 -0.0011179873 0.0010849721 -3.513434 0 378700 -3.513434 -3.513434 -7.1775437e-06 5.1148391e-06 -1.9478117e-06 -2.4699658e-05 -3.513434 0 378800 -3.513434 -3.513434 -1.5097816e-07 -7.7325664e-08 -2.2633364e-07 -1.4927519e-07 -3.513434 0 378896 -3.513434 -3.513434 -1.0013463e-08 -2.1036447e-08 -8.1036972e-09 -9.0024431e-10 -3.513434 0 Loop time of 1.40681 on 1 procs for 661 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 = -3.51335335131 -3.51343402596 -3.51343402596 Force two-norm initial, final = 0.0260573 3.81189e-12 Force max component initial, final = 0.0201641 1.54864e-12 Final line search alpha, max atom move = 1 1.54864e-12 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053197 | 0.053197 | 0.053197 | 0.0 | 3.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1721 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 378896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378896 -3.5122422 -3.5122422 82.311211 -48.283237 61.596696 233.62017 -3.5122422 0 378900 -3.512283 -3.512283 -97.616129 -129.81139 -92.951077 -70.085919 -3.512283 0 379000 -3.5123007 -3.5123007 -0.89429314 -0.8691548 -1.2628565 -0.5508681 -3.5123007 0 379100 -3.5123007 -3.5123007 -2.8328275e-05 -0.000214409 5.7287078e-05 7.2137096e-05 -3.5123007 0 379200 -3.5123007 -3.5123007 2.3090508e-07 -3.9219978e-06 2.5223588e-06 2.0923543e-06 -3.5123007 0 379260 -3.5123007 -3.5123007 1.8860977e-08 3.8578468e-08 -1.4086834e-09 1.9413146e-08 -3.5123007 0 Loop time of 0.909378 on 1 procs for 364 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 = -3.51224219539 -3.51230072303 -3.51230072303 Force two-norm initial, final = 0.0220518 3.75851e-12 Force max component initial, final = 0.0171967 2.84062e-12 Final line search alpha, max atom move = 1 2.84062e-12 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76198 | 0.76198 | 0.76198 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 3.38 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.05 Other | | 0.1161 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 379260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379260 -3.5113913 -3.5113913 66.121386 -32.0111 47.443838 182.93142 -3.5113913 0 379300 -3.5114264 -3.5114264 4.8764131 3.7090994 5.8253664 5.0947734 -3.5114264 0 379400 -3.5114268 -3.5114268 0.010656759 0.12555708 -0.02361152 -0.06997528 -3.5114268 0 379500 -3.5114268 -3.5114268 -5.0015136e-05 0.00012077789 9.9172699e-05 -0.000369996 -3.5114268 0 379600 -3.5114268 -3.5114268 -1.1975568e-06 -1.6928091e-06 1.2004526e-06 -3.1003139e-06 -3.5114268 0 379615 -3.5114268 -3.5114268 -2.5252306e-09 -4.4185656e-07 -3.5233007e-08 4.6951388e-07 -3.5114268 0 Loop time of 0.664007 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51139128445 -3.51142676439 -3.51142676439 Force two-norm initial, final = 0.0170952 6.31702e-11 Force max component initial, final = 0.0134687 3.45683e-11 Final line search alpha, max atom move = 0.5 1.72842e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55573 | 0.55573 | 0.55573 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028282 | 0.028282 | 0.028282 | 0.0 | 4.26 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.07944 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 379615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379615 -3.5108235 -3.5108235 41.250177 -25.536363 29.070537 120.21636 -3.5108235 0 379700 -3.5108393 -3.5108393 -0.17828181 -0.15692786 -0.22622491 -0.15169267 -3.5108393 0 379800 -3.5108393 -3.5108393 -0.0092566728 -0.0094077302 -0.014660675 -0.003701613 -3.5108393 0 379865 -3.5108393 -3.5108393 4.4968831e-07 -3.6558805e-05 -6.0049621e-05 9.7957491e-05 -3.5108393 0 Loop time of 0.856868 on 1 procs for 250 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51082350465 -3.51083931619 -3.51083931619 Force two-norm initial, final = 0.0112936 1.02709e-08 Force max component initial, final = 0.00885288 7.2136e-09 Final line search alpha, max atom move = 1 7.2136e-09 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69141 | 0.69141 | 0.69141 | 0.0 | 80.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038551 | 0.038551 | 0.038551 | 0.0 | 4.50 Output | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.28 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.04 Other | | 0.1242 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 379865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379865 -3.510549 -3.510549 21.045426 -10.462469 14.229575 59.369172 -3.510549 0 379900 -3.5105528 -3.5105528 -0.03020595 0.24018629 -0.94472726 0.61392313 -3.5105528 0 380000 -3.5105528 -3.5105528 0.0015673763 -0.018341867 0.0064538767 0.016590119 -3.5105528 0 380100 -3.5105528 -3.5105528 0.0001158074 0.00013158254 1.3441242e-05 0.00020239842 -3.5105528 0 380109 -3.5105528 -3.5105528 5.6878711e-06 8.9737953e-06 1.2116059e-05 -4.0262415e-06 -3.5105528 0 Loop time of 0.976046 on 1 procs for 244 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51054896303 -3.51055283297 -3.51055283297 Force two-norm initial, final = 0.00553368 4.36933e-09 Force max component initial, final = 0.00437256 1.0031e-09 Final line search alpha, max atom move = 0.5 5.01549e-10 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84195 | 0.84195 | 0.84195 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 2.38 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.03 Other | | 0.1105 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 380109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380109 -3.5105692 -3.5105692 -0.98074205 0.51825812 -0.60227963 -2.8582046 -3.5105692 0 380200 -3.5105692 -3.5105692 6.8090951e-05 0.0010130947 -0.00084846036 3.9638486e-05 -3.5105692 0 380300 -3.5105692 -3.5105692 -6.335275e-05 -9.2354852e-05 -2.5893118e-05 -7.181028e-05 -3.5105692 0 380400 -3.5105692 -3.5105692 -4.1152988e-08 1.6904627e-07 -3.2903708e-07 3.653185e-08 -3.5105692 0 380449 -3.5105692 -3.5105692 3.2278138e-08 5.249361e-08 -5.6171651e-09 4.9957968e-08 -3.5105692 0 Loop time of 1.27336 on 1 procs for 340 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51056923531 -3.51056924345 -3.51056924345 Force two-norm initial, final = 0.000258325 5.48907e-12 Force max component initial, final = 0.000210522 3.86641e-12 Final line search alpha, max atom move = 1 3.86641e-12 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063874 | 0.063874 | 0.063874 | 0.0 | 5.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.04 Other | | 0.1273 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 380449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380449 -3.5108857 -3.5108857 -22.117192 12.177842 -14.290444 -64.238973 -3.5108857 0 380500 -3.5108902 -3.5108902 -0.063845531 -0.46728909 0.50897417 -0.23322167 -3.5108902 0 380600 -3.5108902 -3.5108902 -0.0019394489 0.00424693 0.013322893 -0.02338817 -3.5108902 0 380644 -3.5108902 -3.5108902 0.0015251818 0.0015722965 0.002144465 0.00085878412 -3.5108902 0 Loop time of 0.786782 on 1 procs for 195 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51088568489 -3.51089022921 -3.51089022921 Force two-norm initial, final = 0.00594132 2.10598e-07 Force max component initial, final = 0.00473152 1.5794e-07 Final line search alpha, max atom move = 1 1.5794e-07 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69586 | 0.69586 | 0.69586 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041989 | 0.041989 | 0.041989 | 0.0 | 5.34 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.04 Other | | 0.04857 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 380644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380644 -3.5114955 -3.5114955 -41.898635 24.254897 -29.542844 -120.40796 -3.5114955 0 380700 -3.5115122 -3.5115122 0.31507179 -0.33198808 -0.075519203 1.3527226 -3.5115122 0 380800 -3.5115123 -3.5115123 -0.048040143 -0.054281464 -0.048375599 -0.041463365 -3.5115123 0 380900 -3.5115123 -3.5115123 3.0663949e-05 0.00016270265 1.9081192e-05 -8.9791998e-05 -3.5115123 0 380999 -3.5115123 -3.5115123 -1.8994258e-10 3.2241028e-07 -1.1651216e-08 -3.1132889e-07 -3.5115123 0 Loop time of 0.969843 on 1 procs for 355 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51149551947 -3.51151225401 -3.51151225401 Force two-norm initial, final = 0.0112625 8.02934e-11 Force max component initial, final = 0.00886802 2.37416e-11 Final line search alpha, max atom move = 0.5 1.18708e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76739 | 0.76739 | 0.76739 | 0.0 | 79.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070823 | 0.070823 | 0.070823 | 0.0 | 7.30 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.131 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 380999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380999 -3.512384 -3.512384 -60.73995 33.567896 -42.984879 -172.80287 -3.512384 0 381000 -3.5123872 -3.5123872 58.681685 59.352187 49.649371 67.043497 -3.5123872 0 381100 -3.5124192 -3.5124192 -0.54354032 -0.25754803 -0.75551993 -0.61755301 -3.5124192 0 381200 -3.5124192 -3.5124192 0.00050181423 0.001142263 0.00031417695 4.900273e-05 -3.5124192 0 381300 -3.5124192 -3.5124192 -3.0274835e-08 -1.3225296e-08 -6.648484e-07 5.8724919e-07 -3.5124192 0 381354 -3.5124192 -3.5124192 -2.1081218e-09 -2.1958145e-08 1.5203934e-09 1.4113387e-08 -3.5124192 0 Loop time of 0.851753 on 1 procs for 355 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51238398384 -3.51241919571 -3.51241919571 Force two-norm initial, final = 0.0161799 7.4637e-12 Force max component initial, final = 0.0127252 1.61661e-12 Final line search alpha, max atom move = 0.5 8.08306e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73868 | 0.73868 | 0.73868 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 3.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.08481 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 381354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381354 -3.5135221 -3.5135221 -76.45919 44.515061 -56.637036 -217.25559 -3.5135221 0 381400 -3.5135779 -3.5135779 -0.8838539 -3.9948135 12.771026 -11.427774 -3.5135779 0 381500 -3.513579 -3.513579 -0.024532629 0.39581205 0.32880845 -0.79821839 -3.513579 0 381600 -3.513579 -3.513579 -0.013322273 0.03882811 -0.043485795 -0.035309136 -3.513579 0 381700 -3.513579 -3.513579 -0.001053493 -0.0015917088 2.9393137e-05 -0.0015981633 -3.513579 0 381710 -3.513579 -3.513579 -2.7469801e-07 -1.1446162e-05 8.0723378e-06 2.5497301e-06 -3.513579 0 Loop time of 0.950511 on 1 procs for 356 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51352211647 -3.51357900703 -3.51357900703 Force two-norm initial, final = 0.0204429 5.88946e-08 Force max component initial, final = 0.0159956 1.44585e-08 Final line search alpha, max atom move = 0.5 7.22927e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7995 | 0.7995 | 0.7995 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057427 | 0.057427 | 0.057427 | 0.0 | 6.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.05 Other | | 0.09296 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 381710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381710 -3.5148563 -3.5148563 -89.336622 53.419281 -70.653119 -250.77603 -3.5148563 0 381800 -3.5149331 -3.5149331 0.2231239 -1.4585084 0.84478348 1.2830966 -3.5149331 0 381900 -3.5149332 -3.5149332 -0.037599808 0.16578659 0.15289946 -0.43148548 -3.5149332 0 382000 -3.5149332 -3.5149332 0.012772107 0.0030676079 0.014875944 0.020372768 -3.5149332 0 382066 -3.5149332 -3.5149332 4.7370827e-05 9.374909e-05 2.3822484e-05 2.4540907e-05 -3.5149332 0 Loop time of 0.940589 on 1 procs for 356 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51485634861 -3.51493318553 -3.51493318553 Force two-norm initial, final = 0.0237092 5.36925e-07 Force max component initial, final = 0.0184592 1.24631e-07 Final line search alpha, max atom move = 0.5 6.23156e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82181 | 0.82181 | 0.82181 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032937 | 0.032937 | 0.032937 | 0.0 | 3.50 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.05 Other | | 0.08533 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 382066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382066 -3.5162853 -3.5162853 -91.933984 66.778965 -81.776696 -260.80422 -3.5162853 0 382100 -3.5163684 -3.5163684 -6.7067614 -7.831201 -10.81771 -1.4713728 -3.5163684 0 382200 -3.5163706 -3.5163706 0.23575436 0.47425516 -0.044802963 0.27781089 -3.5163706 0 382300 -3.5163706 -3.5163706 0.0038264411 0.010104541 -0.0035456263 0.0049204081 -3.5163706 0 382366 -3.5163706 -3.5163706 -0.0011145479 -0.0029995482 0.0011047517 -0.0014488471 -3.5163706 0 Loop time of 0.745158 on 1 procs for 300 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 = -3.51628526787 -3.51637059467 -3.51637059467 Force two-norm initial, final = 0.0250498 3.11224e-07 Force max component initial, final = 0.0191919 2.20634e-07 Final line search alpha, max atom move = 1 2.20634e-07 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63327 | 0.63327 | 0.63327 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 3.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.08628 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 382366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382366 -3.5176295 -3.5176295 -86.133583 77.126787 -91.126348 -244.40119 -3.5176295 0 382400 -3.5177019 -3.5177019 -5.643292 -6.7132575 -11.06312 0.84650158 -3.5177019 0 382500 -3.517704 -3.517704 0.0086472507 0.035023305 0.087606747 -0.096688299 -3.517704 0 382600 -3.517704 -3.517704 -0.00013696808 -0.0020422692 -0.0040460812 0.0056774462 -3.517704 0 382678 -3.517704 -3.517704 0.00017332739 -0.00069721215 -0.0005390823 0.0017562766 -3.517704 0 Loop time of 0.745551 on 1 procs for 312 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 = -3.51762951527 -3.51770397348 -3.51770397348 Force two-norm initial, final = 0.0239363 1.48824e-07 Force max component initial, final = 0.0179798 1.29212e-07 Final line search alpha, max atom move = 1 1.29212e-07 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6541 | 0.6541 | 0.6541 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024497 | 0.024497 | 0.024497 | 0.0 | 3.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.05 Other | | 0.06646 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 382678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382678 -3.5186243 -3.5186243 -60.848258 87.82305 -95.178698 -175.18913 -3.5186243 0 382700 -3.5186615 -3.5186615 13.528674 16.60552 0.73886963 23.241631 -3.5186615 0 382800 -3.5186642 -3.5186642 0.37153132 0.036074155 0.70225443 0.37626537 -3.5186642 0 382900 -3.5186642 -3.5186642 0.0017777477 0.0084804202 -0.0013243829 -0.0018227941 -3.5186642 0 382989 -3.5186642 -3.5186642 -2.4026053e-05 -6.8989089e-05 4.2169338e-06 -7.3060026e-06 -3.5186642 0 Loop time of 1.06187 on 1 procs for 311 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51862427995 -3.51866415999 -3.51866415999 Force two-norm initial, final = 0.0186945 6.54697e-09 Force max component initial, final = 0.0128848 5.072e-09 Final line search alpha, max atom move = 1 5.072e-09 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9283 | 0.9283 | 0.9283 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 4.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.04 Other | | 0.09006 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 382989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382989 -3.5189357 -3.5189357 -15.424429 95.372105 -91.574949 -50.070443 -3.5189357 0 383000 -3.5189402 -3.5189402 0.003155815 -0.30575334 -8.4978492 8.81307 -3.5189402 0 383100 -3.5189405 -3.5189405 0.089114406 0.11669356 0.099689042 0.050960618 -3.5189405 0 383200 -3.5189405 -3.5189405 4.3588358e-06 1.2019792e-05 3.627841e-05 -3.5221695e-05 -3.5189405 0 383300 -3.5189405 -3.5189405 -2.7498997e-07 -8.9489911e-08 -2.8767874e-07 -4.4780126e-07 -3.5189405 0 383386 -3.5189405 -3.5189405 6.5709348e-10 1.2699341e-09 -6.2051241e-10 1.3218587e-09 -3.5189405 0 Loop time of 1.04152 on 1 procs for 397 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -3.51893570331 -3.51894053352 -3.51894053352 Force two-norm initial, final = 0.0108109 4.35645e-13 Force max component initial, final = 0.0070132 9.72055e-14 Final line search alpha, max atom move = 1 9.72055e-14 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84023 | 0.84023 | 0.84023 | 0.0 | 80.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049032 | 0.049032 | 0.049032 | 0.0 | 4.71 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.1516 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 383386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383386 -3.5182892 -3.5182892 44.439238 94.971281 -79.537908 117.88434 -3.5182892 0 383400 -3.5183048 -3.5183048 -23.823016 -27.323635 -42.669551 -1.4758606 -3.5183048 0 383500 -3.5183063 -3.5183063 0.02868626 0.036138086 0.029222691 0.020698004 -3.5183063 0 383600 -3.5183063 -3.5183063 -3.946701e-06 -6.0598616e-06 -2.8470644e-05 2.2690403e-05 -3.5183063 0 383700 -3.5183063 -3.5183063 -1.5615306e-06 -5.7849115e-06 -7.617229e-06 8.7175486e-06 -3.5183063 0 383741 -3.5183063 -3.5183063 1.0516946e-08 -6.7902274e-07 5.6680977e-07 1.437638e-07 -3.5183063 0 Loop time of 0.68245 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51828919804 -3.51830633117 -3.51830633117 Force two-norm initial, final = 0.0141659 2.12077e-10 Force max component initial, final = 0.00866827 4.99288e-11 Final line search alpha, max atom move = 0.5 2.49644e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56768 | 0.56768 | 0.56768 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030039 | 0.030039 | 0.030039 | 0.0 | 4.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.0841 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 383741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383741 -3.5166504 -3.5166504 111.03772 84.94537 -60.007119 308.17491 -3.5166504 0 383800 -3.5167553 -3.5167553 2.1315923 -1.1811964 3.3254573 4.2505162 -3.5167553 0 383900 -3.5167555 -3.5167555 0.15940332 0.04949312 0.22717894 0.20153789 -3.5167555 0 384000 -3.5167555 -3.5167555 0.00073461279 -0.0040731474 -0.008745507 0.015022493 -3.5167555 0 384097 -3.5167555 -3.5167555 5.9007233e-07 -4.1904283e-06 6.0904026e-06 -1.297573e-07 -3.5167555 0 Loop time of 0.958335 on 1 procs for 356 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5166503639 -3.51675549732 -3.51675549732 Force two-norm initial, final = 0.0293432 3.21642e-08 Force max component initial, final = 0.0226634 6.5236e-09 Final line search alpha, max atom move = 0.5 3.2618e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78529 | 0.78529 | 0.78529 | 0.0 | 81.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062695 | 0.062695 | 0.062695 | 0.0 | 6.54 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.1099 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 384097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384097 -3.5142862 -3.5142862 167.09576 67.444116 -38.033029 471.87619 -3.5142862 0 384100 -3.5144347 -3.5144347 95.493583 -75.338002 -36.499594 398.31834 -3.5144347 0 384200 -3.5145169 -3.5145169 -0.036415646 -1.4201196 1.1644708 0.14640186 -3.5145169 0 384300 -3.5145169 -3.5145169 -0.022020518 -0.041758916 -0.01614694 -0.0081556965 -3.5145169 0 384400 -3.5145169 -3.5145169 0.00025723078 0.00042710781 1.3131956e-05 0.00033145257 -3.5145169 0 384453 -3.5145169 -3.5145169 6.9693215e-07 6.4277415e-07 -2.689065e-07 1.7169288e-06 -3.5145169 0 Loop time of 1.42911 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51428624401 -3.51451693657 -3.51451693657 Force two-norm initial, final = 0.043573 5.93399e-09 Force max component initial, final = 0.0347122 1.15017e-09 Final line search alpha, max atom move = 0.5 5.75085e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048989 | 0.048989 | 0.048989 | 0.0 | 3.43 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.03 Other | | 0.1925 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 384453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384453 -3.5115982 -3.5115982 196.97144 40.265775 -20.582447 571.23101 -3.5115982 0 384500 -3.5119153 -3.5119153 0.31123315 11.330994 -32.12088 21.723586 -3.5119153 0 384600 -3.5119216 -3.5119216 -3.2434958 -3.4810709 -4.6046468 -1.6447696 -3.5119216 0 384700 -3.5119217 -3.5119217 -0.55516622 -0.67425417 -0.45566577 -0.53557871 -3.5119217 0 384800 -3.5119217 -3.5119217 -0.063909631 -0.098364003 0.013971077 -0.10733597 -3.5119217 0 384900 -3.5119217 -3.5119217 0.00047346894 0.00085347861 0.00093064478 -0.00036371658 -3.5119217 0 385000 -3.5119217 -3.5119217 -1.849878e-07 -4.5185826e-07 -4.5302745e-07 3.499223e-07 -3.5119217 0 385022 -3.5119217 -3.5119217 1.3052339e-07 1.1343029e-07 1.0320635e-07 1.7493354e-07 -3.5119217 0 Loop time of 1.52981 on 1 procs for 569 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 = -3.5115981522 -3.51192172449 -3.51192172449 Force two-norm initial, final = 0.0522323 1.76197e-11 Force max component initial, final = 0.0420396 1.2873e-11 Final line search alpha, max atom move = 1 1.2873e-11 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3383 | 1.3383 | 1.3383 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046387 | 0.046387 | 0.046387 | 0.0 | 3.03 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.1442 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 385022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385022 -3.5089014 -3.5089014 204.66744 14.198044 -8.4082517 608.21254 -3.5089014 0 385100 -3.5092567 -3.5092567 -2.2317023 -1.5594604 -3.7985429 -1.3371036 -3.5092567 0 385200 -3.5092568 -3.5092568 -0.0047122298 -0.029825819 0.0049397028 0.010749427 -3.5092568 0 385300 -3.5092568 -3.5092568 3.346038e-05 -0.00036168999 0.00043717704 2.489409e-05 -3.5092568 0 385331 -3.5092568 -3.5092568 -6.0215291e-05 0.00082384515 -0.0013913718 0.00038688077 -3.5092568 0 Loop time of 0.792413 on 1 procs for 309 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 = -3.50890144673 -3.5092568221 -3.5092568221 Force two-norm initial, final = 0.0552508 1.27437e-07 Force max component initial, final = 0.044785 1.02506e-07 Final line search alpha, max atom move = 1 1.02506e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62174 | 0.62174 | 0.62174 | 0.0 | 78.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041344 | 0.041344 | 0.041344 | 0.0 | 5.22 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.1288 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 385331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385331 -3.5063864 -3.5063864 195.79284 -4.8590827 -2.3942758 594.63187 -3.5063864 0 385400 -3.5067204 -3.5067204 7.1872883 7.358448 8.3232012 5.8802157 -3.5067204 0 385500 -3.5067207 -3.5067207 -0.2209546 0.22113091 -0.97037651 0.086381801 -3.5067207 0 385600 -3.5067207 -3.5067207 0.0051533691 -0.030441033 0.026400179 0.019500962 -3.5067207 0 385686 -3.5067207 -3.5067207 9.4873253e-05 -0.00039898127 -0.00075663117 0.0014402322 -3.5067207 0 Loop time of 0.961832 on 1 procs for 355 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5063863624 -3.50672074023 -3.50672074023 Force two-norm initial, final = 0.0537838 1.83854e-07 Force max component initial, final = 0.0438103 1.06105e-07 Final line search alpha, max atom move = 0.5 5.30526e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82447 | 0.82447 | 0.82447 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030254 | 0.030254 | 0.030254 | 0.0 | 3.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.04 Other | | 0.1066 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 385686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385686 -3.5041329 -3.5041329 180.14578 -15.366016 2.4130991 553.39025 -3.5041329 0 385700 -3.5043896 -3.5043896 -36.151984 -34.814681 -79.612403 5.9711338 -3.5043896 0 385800 -3.5044189 -3.5044189 -0.53344725 0.10402151 -2.0013503 0.296987 -3.5044189 0 385900 -3.504419 -3.504419 -0.10122173 -0.093511999 -0.057661133 -0.15249206 -3.504419 0 386000 -3.504419 -3.504419 -0.0032115514 -0.0052550479 0.00042590075 -0.0048055072 -3.504419 0 386053 -3.504419 -3.504419 0.00025280703 -0.00025643842 0.00089468238 0.00012017714 -3.504419 0 Loop time of 0.958646 on 1 procs for 367 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50413290142 -3.50441898934 -3.50441898934 Force two-norm initial, final = 0.0497926 1.45162e-07 Force max component initial, final = 0.0407952 6.59872e-08 Final line search alpha, max atom move = 0.5 3.29936e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79476 | 0.79476 | 0.79476 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 3.66 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.1281 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 386053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386053 -3.5039671 -3.5039671 32.840187 8.0105804 -9.5789822 100.08896 -3.5039671 0 386100 -3.5039774 -3.5039774 -5.0153737 -8.4409653 -3.5622953 -3.0428606 -3.5039774 0 386200 -3.5039775 -3.5039775 0.11404384 0.035810538 0.21287009 0.093450883 -3.5039775 0 386300 -3.5039775 -3.5039775 -0.0012792769 -0.0021111679 -0.0010141475 -0.00071251541 -3.5039775 0 386400 -3.5039775 -3.5039775 3.3282414e-05 3.6451038e-05 3.4067287e-05 2.9328917e-05 -3.5039775 0 386500 -3.5039775 -3.5039775 8.930125e-08 1.1923011e-07 -9.0928756e-08 2.396024e-07 -3.5039775 0 386557 -3.5039775 -3.5039775 5.4601622e-09 5.1140936e-11 -4.5681407e-09 2.0897486e-08 -3.5039775 0 Loop time of 1.58659 on 1 procs for 504 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50396714674 -3.50397753631 -3.50397753631 Force two-norm initial, final = 0.00900404 2.21784e-12 Force max component initial, final = 0.00738249 1.54138e-12 Final line search alpha, max atom move = 1 1.54138e-12 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3274 | 1.3274 | 1.3274 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050954 | 0.050954 | 0.050954 | 0.0 | 3.21 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.04 Other | | 0.2074 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 386557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386557 -3.5017316 -3.5017316 160.7758 -18.312014 2.2457099 498.3937 -3.5017316 0 386600 -3.5019599 -3.5019599 12.807399 11.716901 13.363193 13.342102 -3.5019599 0 386700 -3.5019619 -3.5019619 0.065708001 -0.011873045 0.047911313 0.16108573 -3.5019619 0 386800 -3.5019619 -3.5019619 1.2605324e-05 3.0445043e-05 -0.0010947167 0.0011020877 -3.5019619 0 386900 -3.5019619 -3.5019619 -3.5719157e-06 -1.1968438e-05 -1.0842118e-05 1.2094809e-05 -3.5019619 0 386920 -3.5019619 -3.5019619 -7.4618899e-08 -8.142744e-08 -7.3449229e-08 -6.8980028e-08 -3.5019619 0 Loop time of 0.982634 on 1 procs for 363 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50173163463 -3.5019619083 -3.5019619083 Force two-norm initial, final = 0.0445813 1.44853e-10 Force max component initial, final = 0.0367653 4.8214e-11 Final line search alpha, max atom move = 0.5 2.4107e-11 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80628 | 0.80628 | 0.80628 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04922 | 0.04922 | 0.04922 | 0.0 | 5.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.1265 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 386920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386920 -3.5000798 -3.5000798 134.75142 -24.748913 2.6585999 426.34456 -3.5000798 0 387000 -3.5002502 -3.5002502 0.10728968 -2.5539015 2.396579 0.47919161 -3.5002502 0 387100 -3.5002503 -3.5002503 0.0026572452 0.037790005 -0.051131094 0.021312825 -3.5002503 0 387200 -3.5002503 -3.5002503 9.2383997e-05 0.00087198499 -0.0006688908 7.4057799e-05 -3.5002503 0 387300 -3.5002503 -3.5002503 2.0238801e-05 5.1255704e-05 -2.4958726e-05 3.4419423e-05 -3.5002503 0 387400 -3.5002503 -3.5002503 -6.1374651e-06 -6.8696853e-06 -4.2742695e-06 -7.2684406e-06 -3.5002503 0 387500 -3.5002503 -3.5002503 7.9985445e-07 7.8741828e-07 7.9663526e-07 8.1550982e-07 -3.5002503 0 387532 -3.5002503 -3.5002503 1.7647765e-08 2.0025523e-08 1.2003911e-08 2.0913862e-08 -3.5002503 0 Loop time of 1.42026 on 1 procs for 612 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50007984441 -3.50025028897 -3.50025028897 Force two-norm initial, final = 0.0380739 2.74086e-12 Force max component initial, final = 0.0314665 1.54355e-12 Final line search alpha, max atom move = 1 1.54355e-12 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 81.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068053 | 0.068053 | 0.068053 | 0.0 | 4.79 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.1971 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 387532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387532 -3.4987153 -3.4987153 111.45921 -25.509373 4.5362043 355.35081 -3.4987153 0 387600 -3.4988349 -3.4988349 0.21383531 -0.96565748 0.60014249 1.0070209 -3.4988349 0 387700 -3.4988349 -3.4988349 0.00517487 0.0074818668 -0.0016778579 0.0097206013 -3.4988349 0 387732 -3.4988349 -3.4988349 -3.8001948e-06 1.752668e-05 -6.5728748e-05 3.6801483e-05 -3.4988349 0 Loop time of 0.506546 on 1 procs for 200 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49871530431 -3.4988348877 -3.4988348877 Force two-norm initial, final = 0.0316601 9.95067e-09 Force max component initial, final = 0.0262385 4.85494e-09 Final line search alpha, max atom move = 0.5 2.42747e-09 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43784 | 0.43784 | 0.43784 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017803 | 0.017803 | 0.017803 | 0.0 | 3.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.06 Other | | 0.05056 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 387732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387732 -3.4976246 -3.4976246 89.095971 -22.020572 3.6447988 285.66369 -3.4976246 0 387800 -3.4977026 -3.4977026 -0.56239442 -0.94912924 0.27454782 -1.0126018 -3.4977026 0 387900 -3.4977027 -3.4977027 -0.14208051 -0.19936531 -0.086323624 -0.1405526 -3.4977027 0 388000 -3.4977027 -3.4977027 -0.0029538608 -0.0065598763 -0.0085636749 0.0062619687 -3.4977027 0 388087 -3.4977027 -3.4977027 -2.1672116e-05 0.00058066004 -0.00022712135 -0.00041855504 -3.4977027 0 Loop time of 0.988071 on 1 procs for 355 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49762459822 -3.4977027393 -3.4977027393 Force two-norm initial, final = 0.0253856 1.06054e-07 Force max component initial, final = 0.0211009 4.2906e-08 Final line search alpha, max atom move = 0.5 2.1453e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80573 | 0.80573 | 0.80573 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04258 | 0.04258 | 0.04258 | 0.0 | 4.31 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.05 Other | | 0.1391 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 388087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388087 -3.4967952 -3.4967952 66.264843 -21.254631 3.7073409 216.34182 -3.4967952 0 388100 -3.4968359 -3.4968359 -57.859376 -17.036591 -74.098254 -82.443283 -3.4968359 0 388200 -3.4968409 -3.4968409 -0.64419529 -0.30969519 -1.0432556 -0.57963513 -3.4968409 0 388253 -3.4968409 -3.4968409 -0.002730933 -0.0022420076 0.0010038039 -0.0069545954 -3.4968409 0 Loop time of 0.677809 on 1 procs for 166 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49679523287 -3.49684093297 -3.49684093297 Force two-norm initial, final = 0.0192393 8.7844e-07 Force max component initial, final = 0.0159854 5.13874e-07 Final line search alpha, max atom move = 0.5 2.56937e-07 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52255 | 0.52255 | 0.52255 | 0.0 | 77.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 4.59 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.04 Other | | 0.1239 | | | 18.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 388253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388253 -3.4962156 -3.4962156 45.677227 -14.326549 0.25153913 151.10669 -3.4962156 0 388300 -3.4962381 -3.4962381 2.2679783 3.5289675 3.5602227 -0.28525539 -3.4962381 0 388400 -3.4962381 -3.4962381 -0.32684039 -0.26140136 -0.46403805 -0.25508177 -3.4962381 0 388500 -3.4962381 -3.4962381 -0.0066513023 -0.0017475131 -0.011304587 -0.0069018071 -3.4962381 0 388600 -3.4962381 -3.4962381 -0.00012425293 -0.0009408923 0.00094135755 -0.00037322406 -3.4962381 0 388700 -3.4962381 -3.4962381 -6.3565508e-06 -1.2958564e-05 5.3715313e-06 -1.1482619e-05 -3.4962381 0 388800 -3.4962381 -3.4962381 -1.5826166e-08 -1.4948771e-08 -1.6231779e-08 -1.6297949e-08 -3.4962381 0 388898 -3.4962381 -3.4962381 5.3418982e-10 6.0772551e-10 6.2143821e-10 3.7340574e-10 -3.4962381 0 Loop time of 2.06658 on 1 procs for 645 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 = -3.49621555761 -3.49623814085 -3.49623814085 Force two-norm initial, final = 0.0134065 1.03845e-13 Force max component initial, final = 0.0111679 4.5936e-14 Final line search alpha, max atom move = 1 4.5936e-14 Iterations, force evaluations = 645 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6719 | 1.6719 | 1.6719 | 0.0 | 80.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 7.32 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.2422 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 388898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388898 -3.4958762 -3.4958762 26.84538 -7.9808142 1.1783582 87.338596 -3.4958762 0 388900 -3.4958777 -3.4958777 33.16052 72.724987 62.40131 -35.644737 -3.4958777 0 389000 -3.495884 -3.495884 0.098310622 0.15244156 0.22211302 -0.079622713 -3.495884 0 389041 -3.495884 -3.495884 -0.00060325336 -0.0020060761 -0.0017409123 0.0019372283 -3.495884 0 Loop time of 0.287774 on 1 procs for 143 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4958761828 -3.49588397267 -3.49588397267 Force two-norm initial, final = 0.0077576 3.90194e-07 Force max component initial, final = 0.00645607 1.48305e-07 Final line search alpha, max atom move = 1 1.48305e-07 Iterations, force evaluations = 143 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23956 | 0.23956 | 0.23956 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 4.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.06 Other | | 0.03581 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 389041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389041 -3.4957741 -3.4957741 9.490248 0.29841501 1.5534538 26.618875 -3.4957741 0 389100 -3.4957748 -3.4957748 -0.10621935 0.1043819 0.080190878 -0.50323081 -3.4957748 0 389200 -3.4957748 -3.4957748 -0.012986225 -0.021536444 -0.021356436 0.0039342066 -3.4957748 0 389300 -3.4957748 -3.4957748 9.4770951e-05 7.9728371e-05 6.0692739e-05 0.00014389174 -3.4957748 0 389339 -3.4957748 -3.4957748 -4.981544e-06 -4.4710892e-06 -1.3483806e-06 -9.1251622e-06 -3.4957748 0 Loop time of 1.30321 on 1 procs for 298 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49577405874 -3.49577481497 -3.49577481497 Force two-norm initial, final = 0.00237154 9.05176e-10 Force max component initial, final = 0.00196787 6.74606e-10 Final line search alpha, max atom move = 1 6.74606e-10 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028502 | 0.028502 | 0.028502 | 0.0 | 2.19 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.04 Other | | 0.1479 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 389339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389339 -3.4959082 -3.4959082 -9.6140936 3.0866124 -1.1205998 -30.808293 -3.4959082 0 389400 -3.4959092 -3.4959092 -0.00186254 0.0174564 -0.03096414 0.0079201194 -3.4959092 0 389500 -3.4959092 -3.4959092 7.8467444e-05 -7.2520085e-05 0.00097481552 -0.00066689311 -3.4959092 0 389600 -3.4959092 -3.4959092 -1.0421869e-05 -8.8275331e-06 -1.2272674e-05 -1.0165401e-05 -3.4959092 0 389698 -3.4959092 -3.4959092 -7.0215009e-10 5.0462311e-08 -7.0697728e-08 1.8128967e-08 -3.4959092 0 Loop time of 1.60635 on 1 procs for 359 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49590818851 -3.49590924243 -3.49590924243 Force two-norm initial, final = 0.00276728 1.04444e-11 Force max component initial, final = 0.00227766 5.22653e-12 Final line search alpha, max atom move = 0.5 2.61327e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3414 | 1.3414 | 1.3414 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 6.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.03 Other | | 0.1614 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 389698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389698 -3.496278 -3.496278 -27.875786 8.0684226 -1.3336831 -90.362096 -3.496278 0 389700 -3.4962796 -3.4962796 -45.797872 -80.234519 -70.921399 13.762301 -3.4962796 0 389800 -3.4962866 -3.4962866 0.22329487 0.425799 0.24052814 0.0035574632 -3.4962866 0 389900 -3.4962866 -3.4962866 -0.037537508 -0.13020326 0.023174043 -0.0055833092 -3.4962866 0 390000 -3.4962866 -3.4962866 0.0015803606 0.00067512013 0.0036659963 0.00039996529 -3.4962866 0 390100 -3.4962866 -3.4962866 -1.9711209e-05 0.00013018621 -5.7469526e-05 -0.00013185031 -3.4962866 0 390104 -3.4962866 -3.4962866 2.4034919e-05 1.367068e-05 6.3992635e-05 -5.5585574e-06 -3.4962866 0 Loop time of 1.09632 on 1 procs for 406 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49627796286 -3.49628659827 -3.49628659827 Force two-norm initial, final = 0.0079943 1.05028e-08 Force max component initial, final = 0.00668024 4.73034e-09 Final line search alpha, max atom move = 0.5 2.36517e-09 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9321 | 0.9321 | 0.9321 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054221 | 0.054221 | 0.054221 | 0.0 | 4.95 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.1092 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 390104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390104 -3.4968896 -3.4968896 -45.174399 12.722133 -1.1222978 -147.12303 -3.4968896 0 390200 -3.4969129 -3.4969129 -0.34391524 0.48738397 -0.38677075 -1.132359 -3.4969129 0 390300 -3.4969129 -3.4969129 -0.0030901333 -0.0071681482 0.0035637342 -0.0056659859 -3.4969129 0 390400 -3.4969129 -3.4969129 -7.5378399e-05 -1.1050614e-05 -7.1194031e-05 -0.00014389055 -3.4969129 0 390460 -3.4969129 -3.4969129 2.7361776e-09 1.3369699e-08 -2.1567934e-09 -3.0043732e-09 -3.4969129 0 Loop time of 0.881658 on 1 procs for 356 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49688957966 -3.49691293669 -3.49691293669 Force two-norm initial, final = 0.0130234 3.3222e-10 Force max component initial, final = 0.0108752 8.32801e-11 Final line search alpha, max atom move = 0.5 4.164e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76692 | 0.76692 | 0.76692 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 3.36 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.08462 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 390460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390460 -3.4977526 -3.4977526 -63.197208 16.691756 -3.1365328 -203.14685 -3.4977526 0 390500 -3.4977975 -3.4977975 -1.2978178 3.4273785 -6.8929169 -0.42791495 -3.4977975 0 390600 -3.4977981 -3.4977981 -0.10383054 0.06234226 -0.1658652 -0.20796868 -3.4977981 0 390700 -3.4977981 -3.4977981 -0.0022792048 -0.00058925501 -0.0016751396 -0.0045732197 -3.4977981 0 390800 -3.4977981 -3.4977981 -0.00017091139 1.8294079e-05 -0.00026531072 -0.00026571753 -3.4977981 0 390816 -3.4977981 -3.4977981 -2.8053569e-08 -4.8730011e-08 1.2058997e-06 -1.2413304e-06 -3.4977981 0 Loop time of 0.931747 on 1 procs for 356 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49775263503 -3.49779809545 -3.49779809545 Force two-norm initial, final = 0.0179997 1.7046e-09 Force max component initial, final = 0.0150138 4.15132e-10 Final line search alpha, max atom move = 0.5 2.07566e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75754 | 0.75754 | 0.75754 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047842 | 0.047842 | 0.047842 | 0.0 | 5.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.05 Other | | 0.1258 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 390816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390816 -3.4988797 -3.4988797 -79.730176 20.171842 -2.8169212 -256.54545 -3.4988797 0 390900 -3.4989543 -3.4989543 0.63878497 2.4039287 -0.67532524 0.18775141 -3.4989543 0 391000 -3.4989543 -3.4989543 -0.00027273774 -0.041064484 0.097522758 -0.057276488 -3.4989543 0 391100 -3.4989543 -3.4989543 -0.00011094004 -0.00038476685 -0.00044060931 0.00049255603 -3.4989543 0 391200 -3.4989543 -3.4989543 -4.6430905e-07 1.0753822e-06 1.5798643e-06 -4.0481737e-06 -3.4989543 0 391300 -3.4989543 -3.4989543 4.6591228e-08 3.1757165e-07 5.6994976e-07 -7.4774773e-07 -3.4989543 0 391400 -3.4989543 -3.4989543 -4.1161141e-08 -8.5830493e-08 -9.0494756e-08 5.2841827e-08 -3.4989543 0 391500 -3.4989543 -3.4989543 8.8432885e-08 1.1013638e-07 9.4408468e-08 6.0753803e-08 -3.4989543 0 391600 -3.4989543 -3.4989543 7.0095299e-09 -7.3158705e-09 3.3126769e-11 2.8311334e-08 -3.4989543 0 391666 -3.4989543 -3.4989543 -1.1809111e-09 -1.0622572e-09 -9.4323807e-10 -1.5372382e-09 -3.4989543 0 Loop time of 3.08635 on 1 procs for 850 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49887966994 -3.49895434359 -3.49895434359 Force two-norm initial, final = 0.0228012 1.82758e-13 Force max component initial, final = 0.0189555 1.13583e-13 Final line search alpha, max atom move = 1 1.13583e-13 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5604 | 2.5604 | 2.5604 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091992 | 0.091992 | 0.091992 | 0.0 | 2.98 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.04 Other | | 0.4325 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 391666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391666 -3.5002831 -3.5002831 -98.966534 19.604915 -4.2546194 -312.2499 -3.5002831 0 391700 -3.500393 -3.500393 -11.312311 5.2014316 -19.850659 -19.287708 -3.500393 0 391800 -3.5003953 -3.5003953 0.074748928 -0.15993935 0.49464566 -0.11045952 -3.5003953 0 391900 -3.5003953 -3.5003953 0.00013908659 -3.0362319e-06 0.00033305479 8.7241227e-05 -3.5003953 0 392000 -3.5003953 -3.5003953 4.1191527e-07 -1.5012531e-06 1.3133916e-06 1.4236073e-06 -3.5003953 0 392021 -3.5003953 -3.5003953 -5.405237e-08 3.7454094e-08 -6.8077152e-08 -1.3153405e-07 -3.5003953 0 Loop time of 1.01249 on 1 procs for 355 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50028311313 -3.50039526579 -3.50039526579 Force two-norm initial, final = 0.0277382 2.22259e-11 Force max component initial, final = 0.0230641 9.71564e-12 Final line search alpha, max atom move = 0.5 4.85782e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81077 | 0.81077 | 0.81077 | 0.0 | 80.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041233 | 0.041233 | 0.041233 | 0.0 | 4.07 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.04 Other | | 0.16 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 392021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392021 -3.501976 -3.501976 -116.17128 19.353412 -3.6030529 -364.26419 -3.501976 0 392100 -3.5021323 -3.5021323 -0.0037334366 0.53788177 -0.59193966 0.042857583 -3.5021323 0 392200 -3.5021323 -3.5021323 0.035146254 0.063306562 -0.033494346 0.075626546 -3.5021323 0 392300 -3.5021323 -3.5021323 0.00050994981 0.00093535706 0.00016918754 0.00042530484 -3.5021323 0 392400 -3.5021323 -3.5021323 7.0716158e-06 7.4121703e-06 7.2696971e-06 6.5329799e-06 -3.5021323 0 392435 -3.5021323 -3.5021323 -8.7356225e-08 1.1956218e-07 2.5683649e-07 -6.3846735e-07 -3.5021323 0 Loop time of 1.55401 on 1 procs for 414 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50197602306 -3.50213234541 -3.50213234541 Force two-norm initial, final = 0.0324289 1.20618e-10 Force max component initial, final = 0.0268956 4.71417e-11 Final line search alpha, max atom move = 0.5 2.35708e-11 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3522 | 1.3522 | 1.3522 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033172 | 0.033172 | 0.033172 | 0.0 | 2.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.03 Other | | 0.168 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 392435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392435 -3.5039662 -3.5039662 -133.26331 16.096279 -2.8909889 -412.99522 -3.5039662 0 392500 -3.5041718 -3.5041718 -0.51506265 -1.1814575 -0.65862569 0.29489525 -3.5041718 0 392600 -3.504172 -3.504172 -0.020584424 -0.014340388 -0.31708287 0.26966999 -3.504172 0 392700 -3.504172 -3.504172 -0.02399352 -0.044116412 -0.037692116 0.0098279691 -3.504172 0 392800 -3.504172 -3.504172 0.015839896 0.03327997 -0.00092971366 0.015169433 -3.504172 0 392900 -3.504172 -3.504172 1.2791987e-05 3.2038361e-06 1.0251771e-05 2.4920352e-05 -3.504172 0 393000 -3.504172 -3.504172 2.1731741e-08 -3.2601211e-08 1.2063862e-07 -2.2842182e-08 -3.504172 0 393065 -3.504172 -3.504172 -2.4145105e-09 5.4878312e-09 -5.8506541e-09 -6.8807087e-09 -3.504172 0 Loop time of 1.60146 on 1 procs for 630 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50396619432 -3.50417198538 -3.50417198538 Force two-norm initial, final = 0.0368649 8.03158e-13 Force max component initial, final = 0.0304798 5.07815e-13 Final line search alpha, max atom move = 1 5.07815e-13 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067238 | 0.067238 | 0.067238 | 0.0 | 4.20 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.05 Other | | 0.1993 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 393065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393065 -3.5062512 -3.5062512 -148.69733 10.749258 0.25276316 -457.09402 -3.5062512 0 393100 -3.5064996 -3.5064996 -15.578286 31.019029 -53.12768 -24.626205 -3.5064996 0 393200 -3.5065076 -3.5065076 -0.02849932 0.012004336 -0.0065137597 -0.090988537 -3.5065076 0 393300 -3.5065076 -3.5065076 -0.00031841493 -0.00061375037 -0.00061855904 0.00027706461 -3.5065076 0 393400 -3.5065076 -3.5065076 2.2471475e-05 2.0843469e-05 2.5007436e-05 2.1563521e-05 -3.5065076 0 393421 -3.5065076 -3.5065076 1.5766228e-07 7.2029458e-08 1.9852537e-07 2.0243201e-07 -3.5065076 0 Loop time of 0.650019 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50625117658 -3.50650761079 -3.50650761079 Force two-norm initial, final = 0.0408887 9.90822e-10 Force max component initial, final = 0.033717 3.4648e-10 Final line search alpha, max atom move = 0.5 1.7324e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54545 | 0.54545 | 0.54545 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 4.27 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.06 Other | | 0.07628 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 393421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393421 -3.5087945 -3.5087945 -162.97513 -1.2060555 1.0309326 -488.75028 -3.5087945 0 393500 -3.5090956 -3.5090956 -1.8859902 -0.78770728 -3.3138209 -1.5564425 -3.5090956 0 393600 -3.5090957 -3.5090957 -0.15056024 -0.085326302 -0.40436001 0.038005591 -3.5090957 0 393700 -3.5090957 -3.5090957 0.032538416 0.02328441 0.020861778 0.053469062 -3.5090957 0 393776 -3.5090957 -3.5090957 2.5238562e-05 -0.00030686109 0.00013298209 0.00024959469 -3.5090957 0 Loop time of 0.985876 on 1 procs for 355 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50879451341 -3.50909571592 -3.50909571592 Force two-norm initial, final = 0.0439043 2.82381e-07 Force max component initial, final = 0.0360319 5.22325e-08 Final line search alpha, max atom move = 0.5 2.61162e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82173 | 0.82173 | 0.82173 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062804 | 0.062804 | 0.062804 | 0.0 | 6.37 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.05 Other | | 0.1008 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 393776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393776 -3.5115154 -3.5115154 -168.94198 -15.967589 9.0496589 -499.908 -3.5115154 0 393800 -3.5118195 -3.5118195 -91.231785 -101.22661 -116.82087 -55.647876 -3.5118195 0 393900 -3.5118378 -3.5118378 -1.4426443 -0.66333775 -1.6478587 -2.0167364 -3.5118378 0 394000 -3.5118378 -3.5118378 -0.0002992535 0.002919131 0.0014903871 -0.0053072786 -3.5118378 0 394100 -3.5118378 -3.5118378 8.1016408e-05 0.00011160911 0.00013096965 4.7046514e-07 -3.5118378 0 394130 -3.5118378 -3.5118378 2.0339791e-07 -5.888096e-07 -1.2013308e-07 1.3191364e-06 -3.5118378 0 Loop time of 1.23405 on 1 procs for 354 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51151537719 -3.51183779587 -3.51183779587 Force two-norm initial, final = 0.0451859 1.25458e-09 Force max component initial, final = 0.0368324 3.29939e-10 Final line search alpha, max atom move = 0.5 1.64969e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076693 | 0.076693 | 0.076693 | 0.0 | 6.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.04 Other | | 0.1408 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 394130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394130 -3.5142469 -3.5142469 -166.89751 -36.843981 19.019139 -482.8677 -3.5142469 0 394200 -3.5145503 -3.5145503 -11.689326 -19.218375 -1.9770721 -13.872531 -3.5145503 0 394300 -3.5145529 -3.5145529 -2.2967447 -1.3232579 -3.0158209 -2.5511552 -3.5145529 0 394400 -3.514553 -3.514553 -0.35265909 -0.65378904 -0.31346602 -0.090722221 -3.514553 0 394500 -3.514553 -3.514553 0.021763224 0.019855732 0.030709896 0.014724044 -3.514553 0 394545 -3.514553 -3.514553 -0.009593363 -0.016716344 -0.0062772727 -0.0057864723 -3.514553 0 Loop time of 1.46221 on 1 procs for 415 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51424690001 -3.51455298271 -3.51455298271 Force two-norm initial, final = 0.043948 1.45444e-06 Force max component initial, final = 0.0355557 1.23007e-06 Final line search alpha, max atom move = 1 1.23007e-06 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 80.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090648 | 0.090648 | 0.090648 | 0.0 | 6.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.1986 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 394545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394545 -3.5167286 -3.5167286 -149.21737 -60.215834 37.141619 -424.57791 -3.5167286 0 394600 -3.516964 -3.516964 -18.823642 -12.109923 -20.560051 -23.800952 -3.516964 0 394700 -3.5169646 -3.5169646 0.093737466 0.26103954 0.081896396 -0.061723536 -3.5169646 0 394800 -3.5169646 -3.5169646 0.0040663651 0.0022982682 0.0036256923 0.0062751347 -3.5169646 0 394900 -3.5169646 -3.5169646 2.4232356e-06 -7.5892623e-07 5.7609766e-06 2.2676564e-06 -3.5169646 0 394901 -3.5169646 -3.5169646 2.4232356e-06 -7.5892623e-07 5.7609766e-06 2.2676564e-06 -3.5169646 0 Loop time of 0.851441 on 1 procs for 356 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51672859891 -3.51696457121 -3.51696457121 Force two-norm initial, final = 0.0390422 1.02904e-08 Force max component initial, final = 0.0312459 2.00918e-09 Final line search alpha, max atom move = 0.5 1.00459e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73143 | 0.73143 | 0.73143 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027855 | 0.027855 | 0.027855 | 0.0 | 3.27 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.05 Other | | 0.09163 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 394901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394901 -3.518611 -3.518611 -109.7294 -81.756145 61.2144 -308.64644 -3.518611 0 395000 -3.5187368 -3.5187368 0.98869621 2.1387121 -0.78627067 1.6136472 -3.5187368 0 395100 -3.5187368 -3.5187368 0.36803624 0.37329746 0.3926362 0.33817506 -3.5187368 0 395200 -3.5187368 -3.5187368 0.00060514942 0.012949652 -0.0025650986 -0.0085691055 -3.5187368 0 395300 -3.5187368 -3.5187368 0.0009048792 0.001333262 -0.00050918451 0.0018905601 -3.5187368 0 395400 -3.5187368 -3.5187368 2.4254912e-05 -3.0272725e-06 7.7409304e-05 -1.6172968e-06 -3.5187368 0 395444 -3.5187368 -3.5187368 1.8013331e-06 7.8366604e-07 3.4229844e-06 1.1973489e-06 -3.5187368 0 Loop time of 1.3476 on 1 procs for 543 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 = -3.5186109808 -3.51873681129 -3.51873681129 Force two-norm initial, final = 0.0293507 3.0663e-10 Force max component initial, final = 0.0227034 2.51674e-10 Final line search alpha, max atom move = 1 2.51674e-10 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064342 | 0.064342 | 0.064342 | 0.0 | 4.77 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.05 Other | | 0.1499 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 395444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395444 -3.5195834 -3.5195834 -61.905739 -105.57156 84.169444 -164.3151 -3.5195834 0 395500 -3.519616 -3.519616 -1.4483481 -5.2051195 -1.795988 2.6560631 -3.519616 0 395600 -3.5196161 -3.5196161 -0.0043176265 0.0030261451 0.039534626 -0.05551365 -3.5196161 0 395700 -3.5196161 -3.5196161 0.00021498126 5.1190322e-05 0.00018390283 0.00040985064 -3.5196161 0 395800 -3.5196161 -3.5196161 2.8308924e-09 -2.8025521e-08 1.1157128e-08 2.536107e-08 -3.5196161 0 Loop time of 1.08339 on 1 procs for 356 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51958338427 -3.51961605436 -3.51961605436 Force two-norm initial, final = 0.0178675 2.28201e-10 Force max component initial, final = 0.0120827 5.03195e-11 Final line search alpha, max atom move = 0.5 2.51597e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85414 | 0.85414 | 0.85414 | 0.0 | 78.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066387 | 0.066387 | 0.066387 | 0.0 | 6.13 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.1623 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 395800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395800 -3.5195617 -3.5195617 2.6272462 -109.11686 104.198 12.800596 -3.5195617 0 395900 -3.5195636 -3.5195636 0.03535237 0.080138447 -0.031500133 0.057418797 -3.5195636 0 396000 -3.5195636 -3.5195636 2.3822007e-06 -1.4973477e-06 4.3164352e-06 4.3275144e-06 -3.5195636 0 396100 -3.5195636 -3.5195636 1.0085419e-08 4.0734606e-09 2.7452313e-08 -1.2695164e-09 -3.5195636 0 396130 -3.5195636 -3.5195636 7.2695399e-10 2.4085116e-10 9.42073e-10 9.9793779e-10 -3.5195636 0 Loop time of 0.783163 on 1 procs for 330 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51956171831 -3.51956361278 -3.51956361278 Force two-norm initial, final = 0.011155 1.22549e-13 Force max component initial, final = 0.00802238 7.33686e-14 Final line search alpha, max atom move = 1 7.33686e-14 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6816 | 0.6816 | 0.6816 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.05 Other | | 0.0746 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 396130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396130 -3.5187466 -3.5187466 53.767194 -105.40347 113.79995 152.9051 -3.5187466 0 396200 -3.5187755 -3.5187755 -0.035895448 -0.15071565 -0.21071748 0.25374679 -3.5187755 0 396300 -3.5187755 -3.5187755 0.016885208 0.010240539 0.014388943 0.026026143 -3.5187755 0 396400 -3.5187755 -3.5187755 3.7597678e-05 5.5752675e-05 6.6376874e-05 -9.3365135e-06 -3.5187755 0 396500 -3.5187755 -3.5187755 2.1726459e-06 2.516844e-06 1.4185126e-06 2.5825812e-06 -3.5187755 0 396600 -3.5187755 -3.5187755 -6.4538582e-09 -4.6481491e-09 -1.0481816e-08 -4.2316098e-09 -3.5187755 0 396625 -3.5187755 -3.5187755 -3.6689561e-10 -6.6160005e-10 -4.438443e-09 3.9993562e-09 -3.5187755 0 Loop time of 1.24757 on 1 procs for 495 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51874664925 -3.51877552975 -3.51877552975 Force two-norm initial, final = 0.0181316 5.94111e-13 Force max component initial, final = 0.0112418 3.26306e-13 Final line search alpha, max atom move = 1 3.26306e-13 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054585 | 0.054585 | 0.054585 | 0.0 | 4.38 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.04 Other | | 0.1394 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 396625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396625 -3.5174925 -3.5174925 86.788107 -93.950032 113.26827 241.04609 -3.5174925 0 396700 -3.5175584 -3.5175584 -0.58780972 -0.70135534 0.69184222 -1.753916 -3.5175584 0 396800 -3.5175585 -3.5175585 0.10050455 0.19040544 0.39798648 -0.28687828 -3.5175585 0 396900 -3.5175585 -3.5175585 -0.032103204 -0.014559035 -0.010767163 -0.070983412 -3.5175585 0 397000 -3.5175585 -3.5175585 0.002229949 0.0025167825 0.0027995838 0.0013734807 -3.5175585 0 397100 -3.5175585 -3.5175585 0.00013419633 0.00010176602 0.00024170272 5.9120245e-05 -3.5175585 0 397200 -3.5175585 -3.5175585 1.0411864e-05 3.3987337e-06 2.0141486e-05 7.6953711e-06 -3.5175585 0 397300 -3.5175585 -3.5175585 8.55067e-07 3.4557576e-07 1.4182292e-06 8.0139599e-07 -3.5175585 0 397331 -3.5175585 -3.5175585 2.3418467e-10 9.859847e-10 -3.0385055e-09 2.7550748e-09 -3.5175585 0 Loop time of 2.61442 on 1 procs for 706 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5174925251 -3.5175585477 -3.5175585477 Force two-norm initial, final = 0.0246429 7.95669e-12 Force max component initial, final = 0.0177246 1.58456e-12 Final line search alpha, max atom move = 0.5 7.92281e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2611 | 2.2611 | 2.2611 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073723 | 0.073723 | 0.073723 | 0.0 | 2.82 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.03 Other | | 0.2785 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 397331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397331 -3.5161157 -3.5161157 97.825555 -80.419823 101.97688 271.9196 -3.5161157 0 397400 -3.5161978 -3.5161978 -0.85025571 -1.3014191 -1.7852506 0.53590251 -3.5161978 0 397500 -3.516198 -3.516198 -0.41658456 -0.35262864 -0.44458658 -0.45253847 -3.516198 0 397600 -3.516198 -3.516198 -0.0074259966 0.032222235 0.031627472 -0.086127696 -3.516198 0 397700 -3.516198 -3.516198 -0.0001423057 0.00025508156 -0.00065390903 -2.8089632e-05 -3.516198 0 397800 -3.516198 -3.516198 -5.7371563e-05 -9.1139874e-05 -8.8560016e-05 7.5852026e-06 -3.516198 0 397900 -3.516198 -3.516198 2.4311135e-05 1.0985744e-06 5.6021324e-06 6.6232698e-05 -3.516198 0 398000 -3.516198 -3.516198 4.7862181e-06 8.4826007e-06 8.1736605e-06 -2.297607e-06 -3.516198 0 398100 -3.516198 -3.516198 -8.0632997e-08 -3.2684522e-07 6.19513e-07 -5.3456678e-07 -3.516198 0 398139 -3.516198 -3.516198 4.2871511e-09 -8.117375e-09 -5.1732226e-09 2.6152051e-08 -3.516198 0 Loop time of 1.94239 on 1 procs for 808 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 = -3.51611565969 -3.5161979714 -3.5161979714 Force two-norm initial, final = 0.0267208 3.29563e-12 Force max component initial, final = 0.0199994 1.92334e-12 Final line search alpha, max atom move = 1 1.92334e-12 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5873 | 1.5873 | 1.5873 | 0.0 | 81.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067505 | 0.067505 | 0.067505 | 0.0 | 3.48 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.2863 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 398139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398139 -3.5148191 -3.5148191 94.146253 -65.741393 85.648912 262.53124 -3.5148191 0 398200 -3.5148944 -3.5148944 0.033588868 0.91554534 2.7799935 -3.5947723 -3.5148944 0 398300 -3.5148948 -3.5148948 -0.13629212 -0.40737302 0.13254997 -0.13405331 -3.5148948 0 398400 -3.5148948 -3.5148948 0.0037301823 0.01094515 -0.0029194018 0.0031647985 -3.5148948 0 398494 -3.5148948 -3.5148948 -3.1288488e-06 -9.1786869e-05 2.3088294e-05 5.9312028e-05 -3.5148948 0 Loop time of 1.29451 on 1 procs for 355 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51481906965 -3.51489481967 -3.51489481967 Force two-norm initial, final = 0.0253123 1.63296e-08 Force max component initial, final = 0.0193141 6.75518e-09 Final line search alpha, max atom move = 0.5 3.37759e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 80.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045104 | 0.045104 | 0.045104 | 0.0 | 3.48 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.04 Other | | 0.2053 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 398494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398494 -3.5137146 -3.5137146 80.578828 -52.333622 68.359341 225.71076 -3.5137146 0 398500 -3.5137554 -3.5137554 31.851901 29.829956 13.720273 52.005475 -3.5137554 0 398600 -3.5137707 -3.5137707 1.689621 2.1316425 2.2214804 0.71574027 -3.5137707 0 398700 -3.5137708 -3.5137708 -0.18020874 -0.20796096 -0.18552177 -0.1471435 -3.5137708 0 398800 -3.5137708 -3.5137708 -0.015280629 -0.011675974 -0.012336623 -0.021829292 -3.5137708 0 398848 -3.5137708 -3.5137708 -1.2267554e-05 -0.00019974357 0.00028247221 -0.0001195313 -3.5137708 0 Loop time of 1.03137 on 1 procs for 354 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51371462084 -3.5137707606 -3.5137707606 Force two-norm initial, final = 0.0216035 4.10995e-07 Force max component initial, final = 0.0166096 9.51527e-08 Final line search alpha, max atom move = 0.5 4.75763e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82658 | 0.82658 | 0.82658 | 0.0 | 80.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06219 | 0.06219 | 0.06219 | 0.0 | 6.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.142 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 398848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398848 -3.512863 -3.512863 64.346341 -35.82817 52.013067 176.85413 -3.512863 0 398900 -3.5128972 -3.5128972 -0.71350664 -2.9778257 3.6174411 -2.7801353 -3.5128972 0 399000 -3.5128972 -3.5128972 -0.0015200122 0.00052599894 -0.0014886262 -0.0035974094 -3.5128972 0 399100 -3.5128972 -3.5128972 -1.4904943e-05 0.00012953008 -4.4199635e-05 -0.00013004527 -3.5128972 0 399198 -3.5128972 -3.5128972 -1.6157925e-08 -2.4127584e-08 3.7631241e-08 -6.1977432e-08 -3.5128972 0 Loop time of 0.757183 on 1 procs for 350 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51286296986 -3.51289720125 -3.51289720125 Force two-norm initial, final = 0.0167808 8.30297e-12 Force max component initial, final = 0.0130173 4.56175e-12 Final line search alpha, max atom move = 1 4.56175e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62345 | 0.62345 | 0.62345 | 0.0 | 82.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041191 | 0.041191 | 0.041191 | 0.0 | 5.44 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.05 Other | | 0.09208 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 399198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399198 -3.5122926 -3.5122926 41.260469 -27.245254 33.003071 118.02359 -3.5122926 0 399200 -3.5122959 -3.5122959 35.487212 119.03307 46.777553 -59.348984 -3.5122959 0 399300 -3.5123081 -3.5123081 -0.024074369 -0.036604199 0.02620888 -0.06182779 -3.5123081 0 399400 -3.5123081 -3.5123081 -0.00040071565 -0.00020670713 -0.00045965381 -0.00053578601 -3.5123081 0 399500 -3.5123081 -3.5123081 -4.3149574e-07 -3.708666e-07 -9.9468789e-07 7.106728e-08 -3.5123081 0 399552 -3.5123081 -3.5123081 2.2841144e-09 5.7208433e-08 -6.0589866e-08 1.0233777e-08 -3.5123081 0 Loop time of 0.673682 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51229261106 -3.51230814423 -3.51230814423 Force two-norm initial, final = 0.0112127 2.67007e-11 Force max component initial, final = 0.00868871 6.17056e-12 Final line search alpha, max atom move = 0.5 3.08528e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56388 | 0.56388 | 0.56388 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028793 | 0.028793 | 0.028793 | 0.0 | 4.27 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.07 Other | | 0.08042 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 399552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399552 -3.5120186 -3.5120186 20.199989 -12.688684 15.699758 57.588894 -3.5120186 0 399600 -3.5120223 -3.5120223 -0.13518801 -0.45966834 -0.27804702 0.33215134 -3.5120223 0 399700 -3.5120223 -3.5120223 -0.0015601237 0.0059162797 -0.0041002039 -0.0064964471 -3.5120223 0 399800 -3.5120223 -3.5120223 -9.3097213e-05 -4.3980273e-05 -0.00014176668 -9.3544686e-05 -3.5120223 0 399900 -3.5120223 -3.5120223 -1.637519e-08 -1.5130296e-08 -5.5242811e-08 2.1247537e-08 -3.5120223 0 399999 -3.5120223 -3.5120223 -8.4729337e-10 -9.4743324e-11 -2.3848141e-09 -6.2322692e-11 -3.5120223 0 Loop time of 1.07302 on 1 procs for 447 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51201855256 -3.51202228171 -3.51202228171 Force two-norm initial, final = 0.00545115 2.47673e-13 Force max component initial, final = 0.00424013 1.75597e-13 Final line search alpha, max atom move = 1 1.75597e-13 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9012 | 0.9012 | 0.9012 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052042 | 0.052042 | 0.052042 | 0.0 | 4.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.119 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 399999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399999 -3.5120429 -3.5120429 0.69155779 1.4303183 2.075363 -1.4310079 -3.5120429 0 400000 -3.5120429 -3.5120429 -1.0058828 -1.3865681 -1.3155395 -0.31554088 -3.5120429 0 400100 -3.5120429 -3.5120429 0.0076568592 0.0064090536 0.012914532 0.0036469921 -3.5120429 0 400200 -3.5120429 -3.5120429 7.6281386e-05 4.7333816e-05 9.3948076e-05 8.7562268e-05 -3.5120429 0 400300 -3.5120429 -3.5120429 5.4877949e-07 9.2214066e-07 -4.5707111e-07 1.1812689e-06 -3.5120429 0 400400 -3.5120429 -3.5120429 -2.1772967e-08 4.1453356e-08 -6.6216022e-08 -4.0556234e-08 -3.5120429 0 400434 -3.5120429 -3.5120429 -1.8460087e-08 -2.2786727e-08 -1.5649279e-08 -1.6944255e-08 -3.5120429 0 Loop time of 1.64606 on 1 procs for 435 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 = -3.51204294167 -3.51204294961 -3.51204294961 Force two-norm initial, final = 0.000264984 2.6564e-12 Force max component initial, final = 0.000152813 1.67783e-12 Final line search alpha, max atom move = 1 1.67783e-12 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 81.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058662 | 0.058662 | 0.058662 | 0.0 | 3.56 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.04 Other | | 0.2479 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 400434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400434 -3.5123674 -3.5123674 -24.112925 11.209684 -18.246424 -65.302035 -3.5123674 0 400500 -3.5123721 -3.5123721 -0.012696609 0.05758695 -0.2596195 0.16394272 -3.5123721 0 400600 -3.5123721 -3.5123721 0.02004671 0.024067506 0.0035779819 0.032494644 -3.5123721 0 400633 -3.5123721 -3.5123721 0.004804169 0.0044637177 0.0060682819 0.0038805075 -3.5123721 0 Loop time of 0.707125 on 1 procs for 199 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51236736993 -3.51237206001 -3.51237206001 Force two-norm initial, final = 0.00607494 6.80487e-07 Force max component initial, final = 0.00480833 4.46791e-07 Final line search alpha, max atom move = 1 4.46791e-07 Iterations, force evaluations = 199 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59421 | 0.59421 | 0.59421 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 4.53 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.04 Other | | 0.08056 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 400633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400633 -3.512986 -3.512986 -41.601421 27.673826 -33.376689 -119.1014 -3.512986 0 400700 -3.5130026 -3.5130026 1.0624586 1.273649 1.1512264 0.76250045 -3.5130026 0 400800 -3.5130027 -3.5130027 0.10974006 0.12551706 0.12007155 0.083631567 -3.5130027 0 400900 -3.5130027 -3.5130027 0.0070206696 0.011662312 0.01266014 -0.003260444 -3.5130027 0 400989 -3.5130027 -3.5130027 -7.0743824e-08 1.9421348e-05 -2.1437422e-05 1.8038426e-06 -3.5130027 0 Loop time of 0.844755 on 1 procs for 356 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51298598448 -3.51300265053 -3.51300265053 Force two-norm initial, final = 0.0112886 1.33986e-08 Force max component initial, final = 0.00876904 2.90522e-09 Final line search alpha, max atom move = 0.5 1.45261e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71106 | 0.71106 | 0.71106 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 3.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.05 Other | | 0.1001 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 400989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400989 -3.5138805 -3.5138805 -60.992665 36.684913 -49.208897 -170.45401 -3.5138805 0 401000 -3.5139108 -3.5139108 -11.981359 31.391629 -12.019781 -55.315925 -3.5139108 0 401100 -3.5139152 -3.5139152 0.19321035 0.24167559 0.10804234 0.22991311 -3.5139152 0 401200 -3.5139152 -3.5139152 0.0010849146 0.0020831759 0.0027541426 -0.0015825746 -3.5139152 0 401300 -3.5139152 -3.5139152 1.1768858e-07 -1.8064051e-07 -8.0453045e-07 1.3382367e-06 -3.5139152 0 401344 -3.5139152 -3.5139152 -2.4144988e-09 -2.9674049e-08 -5.9969174e-09 2.842747e-08 -3.5139152 0 Loop time of 1.29249 on 1 procs for 355 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51388051103 -3.51391524228 -3.51391524228 Force two-norm initial, final = 0.0161489 1.43135e-11 Force max component initial, final = 0.0125484 3.55123e-12 Final line search alpha, max atom move = 0.5 1.77562e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063038 | 0.063038 | 0.063038 | 0.0 | 4.88 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.04 Other | | 0.1499 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 401344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401344 -3.5150156 -3.5150156 -77.193567 47.709938 -65.397366 -213.89327 -3.5150156 0 401400 -3.5150706 -3.5150706 6.5679551 6.694307 6.9361524 6.0734059 -3.5150706 0 401500 -3.515071 -3.515071 0.69065905 0.66361541 0.96681218 0.44154957 -3.515071 0 401600 -3.515071 -3.515071 0.016377973 0.014445164 0.030353135 0.0043356182 -3.515071 0 401700 -3.515071 -3.515071 -0.00017303376 -0.00035693743 0.00061644297 -0.00077860681 -3.515071 0 401800 -3.515071 -3.515071 -4.4343579e-06 -7.0524136e-06 -2.3908329e-06 -3.8598272e-06 -3.515071 0 401900 -3.515071 -3.515071 -4.127573e-08 -8.3579885e-10 -9.1580726e-08 -3.1410666e-08 -3.515071 0 401958 -3.515071 -3.515071 -1.2157901e-09 7.403508e-10 -2.3814382e-09 -2.0062828e-09 -3.515071 0 Loop time of 1.6519 on 1 procs for 614 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5150156275 -3.51507096069 -3.51507096069 Force two-norm initial, final = 0.0203389 2.63889e-13 Force max component initial, final = 0.0157433 1.75249e-13 Final line search alpha, max atom move = 1 1.75249e-13 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3576 | 1.3576 | 1.3576 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062595 | 0.062595 | 0.062595 | 0.0 | 3.79 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.2305 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 401958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401958 -3.5163243 -3.5163243 -86.275291 60.640161 -79.776939 -239.6891 -3.5163243 0 402000 -3.516395 -3.516395 -11.469506 -2.5309099 -14.19784 -17.67977 -3.516395 0 402100 -3.5163965 -3.5163965 0.60982436 0.75839198 0.59879733 0.47228378 -3.5163965 0 402200 -3.5163965 -3.5163965 -0.00092787372 -0.0013159095 -0.001589676 0.00012196428 -3.5163965 0 402300 -3.5163965 -3.5163965 2.6731832e-05 6.3569003e-05 0.0001794092 -0.00016278271 -3.5163965 0 402314 -3.5163965 -3.5163965 8.1778343e-08 4.8172643e-07 -5.3585138e-07 2.9945998e-07 -3.5163965 0 Loop time of 1.01732 on 1 procs for 356 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51632429095 -3.51639649402 -3.51639649402 Force two-norm initial, final = 0.0231014 4.16968e-09 Force max component initial, final = 0.0176378 8.83278e-10 Final line search alpha, max atom move = 0.5 4.41639e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82511 | 0.82511 | 0.82511 | 0.0 | 81.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049979 | 0.049979 | 0.049979 | 0.0 | 4.91 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.1416 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 402314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402314 -3.5176851 -3.5176851 -87.362892 74.685249 -92.859914 -243.91401 -3.5176851 0 402400 -3.5177612 -3.5177612 1.3485824 3.0236604 1.273686 -0.2515992 -3.5177612 0 402500 -3.5177612 -3.5177612 0.010620553 0.004265141 -0.0078705417 0.035467058 -3.5177612 0 402600 -3.5177612 -3.5177612 0.00018488819 0.00035113452 0.00017460526 2.8924795e-05 -3.5177612 0 402669 -3.5177612 -3.5177612 -1.7872009e-08 1.9956299e-07 -1.4457029e-07 -1.0860873e-07 -3.5177612 0 Loop time of 0.970111 on 1 procs for 355 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51768509545 -3.517761207 -3.517761207 Force two-norm initial, final = 0.0239943 2.36502e-10 Force max component initial, final = 0.0179439 4.74756e-11 Final line search alpha, max atom move = 0.5 2.37378e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78337 | 0.78337 | 0.78337 | 0.0 | 80.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06467 | 0.06467 | 0.06467 | 0.0 | 6.67 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.1214 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 402669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402669 -3.5188942 -3.5188942 -75.872818 87.995104 -102.76534 -212.84821 -3.5188942 0 402700 -3.5189513 -3.5189513 -8.1587485 -8.2784184 -10.662869 -5.5349587 -3.5189513 0 402800 -3.5189528 -3.5189528 0.39706195 0.62515391 0.31500883 0.25102312 -3.5189528 0 402900 -3.5189528 -3.5189528 0.014358377 -0.014608264 -0.016122092 0.073805486 -3.5189528 0 402983 -3.5189528 -3.5189528 0.016107311 0.012332476 0.015804961 0.020184495 -3.5189528 0 Loop time of 0.724967 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5188942382 -3.51895283477 -3.51895283477 Force two-norm initial, final = 0.0219303 2.19183e-06 Force max component initial, final = 0.0156543 1.4846e-06 Final line search alpha, max atom move = 1 1.4846e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59928 | 0.59928 | 0.59928 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031267 | 0.031267 | 0.031267 | 0.0 | 4.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.09382 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 402983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402983 -3.5196563 -3.5196563 -46.269044 99.860384 -106.37646 -132.29106 -3.5196563 0 403000 -3.5196777 -3.5196777 2.6225931 -8.5540114 15.101596 1.3201944 -3.5196777 0 403100 -3.51968 -3.51968 0.39300249 0.90916041 -0.018278076 0.28812515 -3.51968 0 403200 -3.51968 -3.51968 0.042033626 -0.11293956 0.13579021 0.10325022 -3.51968 0 403300 -3.51968 -3.51968 0.00027613031 0.0032557973 -0.0015094396 -0.00091796683 -3.51968 0 403400 -3.51968 -3.51968 8.5806204e-07 -7.7655065e-06 -1.2188995e-05 2.2528688e-05 -3.51968 0 403500 -3.51968 -3.51968 2.6741882e-07 -3.0200674e-07 9.7903135e-08 1.0063601e-06 -3.51968 0 403600 -3.51968 -3.51968 -4.8663481e-10 -1.4288546e-08 -4.495711e-09 1.7324352e-08 -3.51968 0 403686 -3.51968 -3.51968 5.0290995e-11 4.336156e-10 -5.207377e-10 2.3799509e-10 -3.51968 0 Loop time of 2.28791 on 1 procs for 703 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51965631853 -3.51967999524 -3.51967999524 Force two-norm initial, final = 0.0162301 8.25304e-14 Force max component initial, final = 0.00972746 3.82926e-14 Final line search alpha, max atom move = 1 3.82926e-14 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8501 | 1.8501 | 1.8501 | 0.0 | 80.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069109 | 0.069109 | 0.069109 | 0.0 | 3.02 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.04 Other | | 0.3674 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 403686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403686 -3.5196369 -3.5196369 3.8215074 107.89304 -101.44721 5.018697 -3.5196369 0 403700 -3.5196386 -3.5196386 0.029679347 0.0088117824 0.016627566 0.063598694 -3.5196386 0 403800 -3.5196386 -3.5196386 5.4634249e-05 0.00043519472 2.6816468e-05 -0.00029810844 -3.5196386 0 403853 -3.5196386 -3.5196386 3.5580375e-07 3.4662755e-07 -7.3097978e-07 1.4517635e-06 -3.5196386 0 Loop time of 0.672855 on 1 procs for 167 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51963691628 -3.51963856347 -3.51963856347 Force two-norm initial, final = 0.0108979 3.19188e-10 Force max component initial, final = 0.00793243 1.06736e-10 Final line search alpha, max atom move = 0.5 5.33681e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57185 | 0.57185 | 0.57185 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 2.64 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.04 Other | | 0.08291 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 403853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403853 -3.5186096 -3.5186096 70.790623 107.698 -86.086556 190.76042 -3.5186096 0 403900 -3.5186517 -3.5186517 0.25096505 -1.1041024 0.73988483 1.1171128 -3.5186517 0 404000 -3.5186518 -3.5186518 -0.031214698 0.11444746 -0.031469532 -0.17662202 -3.5186518 0 404100 -3.5186518 -3.5186518 0.041544854 0.032765009 0.085842696 0.0060268567 -3.5186518 0 404116 -3.5186518 -3.5186518 -0.013557275 -0.01107837 -0.005931264 -0.023662192 -3.5186518 0 Loop time of 0.955158 on 1 procs for 263 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51860963775 -3.51865175166 -3.51865175166 Force two-norm initial, final = 0.0201929 2.16483e-06 Force max component initial, final = 0.0140251 1.7396e-06 Final line search alpha, max atom move = 1 1.7396e-06 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78303 | 0.78303 | 0.78303 | 0.0 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 2.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.04 Other | | 0.1467 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 404116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404116 -3.5166324 -3.5166324 135.0031 94.4256 -64.734077 375.31778 -3.5166324 0 404200 -3.5167858 -3.5167858 0.91033662 1.0306572 1.629973 0.070379714 -3.5167858 0 404300 -3.5167859 -3.5167859 0.2195648 0.2825125 -0.048341904 0.42452381 -3.5167859 0 404400 -3.5167859 -3.5167859 0.00093636256 0.00209981 0.0030712961 -0.0023620185 -3.5167859 0 404424 -3.5167859 -3.5167859 0.00020181118 0.00013030194 0.0011999496 -0.00072481797 -3.5167859 0 Loop time of 1.18139 on 1 procs for 308 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 = -3.51663237952 -3.51678587524 -3.51678587524 Force two-norm initial, final = 0.0355376 1.37991e-07 Force max component initial, final = 0.0275993 8.82801e-08 Final line search alpha, max atom move = 1 8.82801e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 3.33 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.04 Other | | 0.1326 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 404424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404424 -3.514033 -3.514033 184.92119 72.175937 -41.914184 524.50183 -3.514033 0 404500 -3.514316 -3.514316 3.9926791 2.5273818 5.4430392 4.0076164 -3.514316 0 404600 -3.5143161 -3.5143161 0.0064522394 0.015317256 0.031827766 -0.027788304 -3.5143161 0 404700 -3.5143161 -3.5143161 0.00036383258 -0.00034782278 0.00038829224 0.0010510283 -3.5143161 0 404779 -3.5143161 -3.5143161 -2.5372436e-07 -2.4876163e-08 -9.9727987e-07 2.6098297e-07 -3.5143161 0 Loop time of 0.821305 on 1 procs for 355 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51403304583 -3.5143160789 -3.5143160789 Force two-norm initial, final = 0.0484604 5.26246e-10 Force max component initial, final = 0.0385831 1.03338e-10 Final line search alpha, max atom move = 0.5 5.16689e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68561 | 0.68561 | 0.68561 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 3.33 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.04 Other | | 0.1079 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 404779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404779 -3.5112139 -3.5112139 209.61432 44.119479 -23.76741 608.49089 -3.5112139 0 404800 -3.5115546 -3.5115546 47.896574 48.539718 57.595651 37.554354 -3.5115546 0 404900 -3.5115765 -3.5115765 2.9137065 5.0749479 2.0355026 1.6306689 -3.5115765 0 405000 -3.5115767 -3.5115767 -0.30514365 -0.53938466 -0.056449727 -0.31959655 -3.5115767 0 405100 -3.5115767 -3.5115767 -0.024191573 -0.057253515 0.0094353912 -0.024756593 -3.5115767 0 405200 -3.5115767 -3.5115767 0.00013646161 0.00020815496 0.00021364456 -1.2414703e-05 -3.5115767 0 405300 -3.5115767 -3.5115767 8.4741154e-07 1.6045317e-06 1.3908785e-07 7.9861503e-07 -3.5115767 0 405314 -3.5115767 -3.5115767 -2.4276312e-07 -3.7283733e-07 -1.3496766e-07 -2.2048438e-07 -3.5115767 0 Loop time of 1.41944 on 1 procs for 535 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51121392253 -3.51157667328 -3.51157667328 Force two-norm initial, final = 0.0556258 1.2839e-10 Force max component initial, final = 0.0447834 2.74584e-11 Final line search alpha, max atom move = 0.5 1.37292e-11 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080071 | 0.080071 | 0.080071 | 0.0 | 5.64 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.1477 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 405314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405314 -3.5084562 -3.5084562 212.36422 16.956182 -10.741331 630.87781 -3.5084562 0 405400 -3.5088347 -3.5088347 2.5432625 -0.28647919 4.1701443 3.7461225 -3.5088347 0 405500 -3.5088348 -3.5088348 0.043395152 0.018591939 0.066317183 0.045276335 -3.5088348 0 405600 -3.5088348 -3.5088348 0.00057227079 0.00061114239 0.00046656002 0.00063910996 -3.5088348 0 405624 -3.5088348 -3.5088348 -2.2079686e-05 -5.0007872e-05 3.2042562e-06 -1.9435442e-05 -3.5088348 0 Loop time of 1.20975 on 1 procs for 310 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5084561617 -3.5088347999 -3.5088347999 Force two-norm initial, final = 0.0572769 1.02121e-08 Force max component initial, final = 0.0464572 3.68517e-09 Final line search alpha, max atom move = 0.5 1.84258e-09 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 2.19 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Other | | 0.1571 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 405624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405624 -3.5059174 -3.5059174 201.08939 -1.4235716 -3.3746285 608.06636 -3.5059174 0 405700 -3.506265 -3.506265 3.0304779 8.9593257 1.9082498 -1.7761418 -3.506265 0 405800 -3.5062651 -3.5062651 0.0061768163 0.016004692 -0.0035369937 0.0060627505 -3.5062651 0 405900 -3.5062651 -3.5062651 -0.0018685556 -0.0019723611 -0.0015791551 -0.0020541508 -3.5062651 0 406000 -3.5062651 -3.5062651 3.1606532e-06 1.9300906e-05 1.9341389e-05 -2.9160335e-05 -3.5062651 0 406034 -3.5062651 -3.5062651 -3.8457665e-06 -3.3288922e-06 -3.8399353e-06 -4.3684719e-06 -3.5062651 0 Loop time of 1.19017 on 1 procs for 410 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50591735361 -3.50626506716 -3.50626506716 Force two-norm initial, final = 0.0549306 8.09504e-10 Force max component initial, final = 0.0448041 3.21867e-10 Final line search alpha, max atom move = 0.5 1.60933e-10 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048583 | 0.048583 | 0.048583 | 0.0 | 4.08 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.04 Other | | 0.1203 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 406034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406034 -3.5036625 -3.5036625 182.08295 -14.090724 0.54076423 559.79881 -3.5036625 0 406100 -3.5039532 -3.5039532 -4.1265077 -0.17831571 -15.754221 3.553013 -3.5039532 0 406200 -3.5039538 -3.5039538 -0.45611345 -0.15538048 -0.40402973 -0.80893014 -3.5039538 0 406294 -3.5039538 -3.5039538 -0.0030437016 0.009945218 -0.0071279031 -0.01194842 -3.5039538 0 Loop time of 0.698253 on 1 procs for 260 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 = -3.50366251165 -3.50395378197 -3.50395378197 Force two-norm initial, final = 0.0503131 1.45609e-06 Force max component initial, final = 0.0412721 8.80891e-07 Final line search alpha, max atom move = 1 8.80891e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60415 | 0.60415 | 0.60415 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 2.96 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.04 Other | | 0.07307 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 406294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406294 -3.5035952 -3.5035952 25.89342 6.4651804 -8.3357555 79.550835 -3.5035952 0 406300 -3.5036005 -3.5036005 -1.821479 -17.89915 -11.129652 23.564365 -3.5036005 0 406400 -3.5036018 -3.5036018 -0.096533422 0.50577499 -0.25513847 -0.54023679 -3.5036018 0 406500 -3.5036018 -3.5036018 -0.00038049879 0.0010195156 -0.00050184613 -0.0016591659 -3.5036018 0 406600 -3.5036018 -3.5036018 -2.7944805e-05 -5.0917916e-05 -4.3197642e-05 1.0281143e-05 -3.5036018 0 406649 -3.5036018 -3.5036018 -1.4267559e-08 -1.2305947e-06 1.0112739e-06 1.7651814e-07 -3.5036018 0 Loop time of 1.36846 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50359521782 -3.50360181328 -3.50360181328 Force two-norm initial, final = 0.00716448 3.14557e-10 Force max component initial, final = 0.0058683 9.0786e-11 Final line search alpha, max atom move = 0.5 4.5393e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1546 | 1.1546 | 1.1546 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 2.20 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.04 Other | | 0.1832 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 406649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406649 -3.50136 -3.50136 161.3037 -17.572635 1.1916638 500.29207 -3.50136 0 406700 -3.5015898 -3.5015898 4.0177695 22.136787 -26.419069 16.335591 -3.5015898 0 406800 -3.5015911 -3.5015911 -0.086529886 0.10120288 -0.54622243 0.18542989 -3.5015911 0 406900 -3.5015911 -3.5015911 -0.0014416486 -0.0012797185 -0.0026488569 -0.00039637041 -3.5015911 0 407000 -3.5015911 -3.5015911 -3.5352829e-05 -4.0592746e-05 -3.0712414e-05 -3.4753327e-05 -3.5015911 0 407005 -3.5015911 -3.5015911 1.7747503e-08 6.6176982e-07 4.3975677e-07 -1.0482841e-06 -3.5015911 0 Loop time of 1.37775 on 1 procs for 356 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50136001974 -3.5015910865 -3.5015910865 Force two-norm initial, final = 0.0447084 3.19374e-09 Force max component initial, final = 0.0369088 7.17948e-10 Final line search alpha, max atom move = 0.5 3.58974e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04553 | 0.04553 | 0.04553 | 0.0 | 3.30 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.03 Other | | 0.1846 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 407005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407005 -3.4997177 -3.4997177 135.24277 -23.761194 2.6384915 426.85101 -3.4997177 0 407100 -3.499888 -3.499888 0.72830548 1.5361128 -1.4119945 2.0607981 -3.499888 0 407200 -3.499888 -3.499888 0.019786683 -0.0050927202 0.043059884 0.021392885 -3.499888 0 407204 -3.499888 -3.499888 0.014121547 0.0013521892 0.035487438 0.0055250124 -3.499888 0 Loop time of 0.396306 on 1 procs for 199 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 = -3.49971768966 -3.49988800076 -3.49988800076 Force two-norm initial, final = 0.0380793 2.95487e-06 Force max component initial, final = 0.0315069 2.62046e-06 Final line search alpha, max atom move = 1 2.62046e-06 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33505 | 0.33505 | 0.33505 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016391 | 0.016391 | 0.016391 | 0.0 | 4.14 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.06 Other | | 0.04453 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 407204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407204 -3.4983631 -3.4983631 109.84454 -25.74225 1.3184748 353.95739 -3.4983631 0 407300 -3.4984815 -3.4984815 -3.6380251 -2.500514 -3.0856819 -5.3278796 -3.4984815 0 407400 -3.4984819 -3.4984819 -0.69221214 -0.89975424 -0.65325438 -0.52362779 -3.4984819 0 407500 -3.4984819 -3.4984819 -0.077636823 -0.088184501 -0.08991221 -0.054813757 -3.4984819 0 407600 -3.4984819 -3.4984819 0.0010764665 0.0020362373 0.00060261653 0.0005905458 -3.4984819 0 407700 -3.4984819 -3.4984819 -2.7418542e-05 -3.5960118e-05 -1.8210703e-05 -2.8084805e-05 -3.4984819 0 407800 -3.4984819 -3.4984819 4.7117217e-07 7.006393e-07 5.1573079e-08 6.6130412e-07 -3.4984819 0 407853 -3.4984819 -3.4984819 5.882876e-08 4.6602108e-08 7.7843049e-08 5.2041124e-08 -3.4984819 0 Loop time of 1.70869 on 1 procs for 649 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49836310792 -3.49848186247 -3.49848186247 Force two-norm initial, final = 0.0315256 9.19714e-12 Force max component initial, final = 0.0261382 5.75031e-12 Final line search alpha, max atom move = 1 5.75031e-12 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087918 | 0.087918 | 0.087918 | 0.0 | 5.15 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.05 Other | | 0.1975 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 407853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407853 -3.4972819 -3.4972819 87.411107 -22.93321 1.5827922 283.58374 -3.4972819 0 407900 -3.4973586 -3.4973586 4.6656261 3.9850423 3.867492 6.144344 -3.4973586 0 408000 -3.4973591 -3.4973591 0.0026469154 0.0012288251 0.22320236 -0.21649043 -3.4973591 0 408100 -3.4973591 -3.4973591 0.0042065116 0.0034170953 0.0013565307 0.0078459087 -3.4973591 0 408200 -3.4973591 -3.4973591 -1.9709289e-05 -3.0101334e-05 -1.8398273e-05 -1.062826e-05 -3.4973591 0 408208 -3.4973591 -3.4973591 -2.6509448e-08 -4.6280938e-06 4.9663684e-06 -4.1780297e-07 -3.4973591 0 Loop time of 1.29749 on 1 procs for 355 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49728188233 -3.49735909424 -3.49735909424 Force two-norm initial, final = 0.0252103 6.38208e-10 Force max component initial, final = 0.0209494 3.66987e-10 Final line search alpha, max atom move = 0.5 1.83493e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06117 | 0.06117 | 0.06117 | 0.0 | 4.71 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.04 Other | | 0.1264 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 408208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408208 -3.4964603 -3.4964603 65.014297 -20.899785 1.8220827 214.12059 -3.4964603 0 408300 -3.4965053 -3.4965053 -1.0888201 -1.59878 -1.5145393 -0.15314092 -3.4965053 0 408400 -3.4965053 -3.4965053 -0.17676591 -0.33524899 -0.13931651 -0.055732222 -3.4965053 0 408500 -3.4965053 -3.4965053 0.0027047289 0.0063445752 0.0051995766 -0.003429965 -3.4965053 0 408570 -3.4965053 -3.4965053 -4.7873184e-05 -3.5023381e-05 -8.564642e-05 -2.294975e-05 -3.4965053 0 Loop time of 1.52722 on 1 procs for 362 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49646028289 -3.49650528597 -3.49650528597 Force two-norm initial, final = 0.0190528 3.10319e-08 Force max component initial, final = 0.0158228 6.74631e-09 Final line search alpha, max atom move = 0.5 3.37316e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3051 | 1.3051 | 1.3051 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049818 | 0.049818 | 0.049818 | 0.0 | 3.26 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.03 Other | | 0.1717 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 408570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408570 -3.495886 -3.495886 45.682973 -13.953115 0.77089621 150.23114 -3.495886 0 408600 -3.4959079 -3.4959079 4.5558178 10.415501 11.714802 -8.4628494 -3.4959079 0 408700 -3.4959083 -3.4959083 0.097885198 0.027770827 0.13335275 0.13253201 -3.4959083 0 408800 -3.4959083 -3.4959083 0.0060275382 0.019155772 0.014003102 -0.015076259 -3.4959083 0 408900 -3.4959083 -3.4959083 -0.00024371273 -0.00010501282 -0.0003853731 -0.00024075227 -3.4959083 0 409000 -3.4959083 -3.4959083 4.3931061e-06 -3.4296098e-05 3.4241484e-05 1.3233933e-05 -3.4959083 0 409100 -3.4959083 -3.4959083 -4.6051388e-06 7.0679494e-06 -6.535364e-06 -1.4348002e-05 -3.4959083 0 409200 -3.4959083 -3.4959083 2.5088083e-07 2.4301063e-07 2.3098503e-07 2.7864683e-07 -3.4959083 0 409262 -3.4959083 -3.4959083 -2.0536582e-08 2.6834903e-08 -5.6693535e-08 -3.1751116e-08 -3.4959083 0 Loop time of 2.01739 on 1 procs for 692 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49588600081 -3.49590831451 -3.49590831451 Force two-norm initial, final = 0.0133187 6.02602e-12 Force max component initial, final = 0.0111042 4.19111e-12 Final line search alpha, max atom move = 1 4.19111e-12 Iterations, force evaluations = 692 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060522 | 0.060522 | 0.060522 | 0.0 | 3.00 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.2873 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 409262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409262 -3.4955518 -3.4955518 25.741324 -9.0518702 0.37225704 85.903586 -3.4955518 0 409300 -3.4955592 -3.4955592 -2.8324702 -2.5065376 -3.6952421 -2.295631 -3.4955592 0 409400 -3.4955594 -3.4955594 -0.024176212 0.20665542 0.19924698 -0.47843103 -3.4955594 0 409500 -3.4955594 -3.4955594 0.020203139 0.019877839 0.037702999 0.0030285788 -3.4955594 0 409600 -3.4955594 -3.4955594 0.00072063342 0.00068683693 -0.00031964329 0.0017947066 -3.4955594 0 409617 -3.4955594 -3.4955594 8.7689856e-06 0.00010183896 -4.9747088e-05 -2.5784919e-05 -3.4955594 0 Loop time of 0.771727 on 1 procs for 355 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49555176619 -3.49555938082 -3.49555938082 Force two-norm initial, final = 0.00764364 3.24446e-08 Force max component initial, final = 0.0063506 7.52948e-09 Final line search alpha, max atom move = 0.5 3.76474e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64627 | 0.64627 | 0.64627 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 3.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.09513 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 409617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409617 -3.4954532 -3.4954532 9.6277852 1.2634347 0.13618886 27.483732 -3.4954532 0 409700 -3.495454 -3.495454 -0.09580957 0.012624739 -0.059834842 -0.24021861 -3.495454 0 409800 -3.495454 -3.495454 -0.007279469 -0.0072028902 -0.006499271 -0.0081362458 -3.495454 0 409900 -3.495454 -3.495454 -3.7132025e-05 -6.1103606e-05 -4.7452471e-05 -2.839998e-06 -3.495454 0 409914 -3.495454 -3.495454 2.523447e-05 8.1233411e-06 -2.4305753e-05 9.1885821e-05 -3.495454 0 Loop time of 1.18739 on 1 procs for 297 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49545324356 -3.49545398693 -3.49545398693 Force two-norm initial, final = 0.00240534 8.29913e-09 Force max component initial, final = 0.002032 6.79356e-09 Final line search alpha, max atom move = 1 6.79356e-09 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063926 | 0.063926 | 0.063926 | 0.0 | 5.38 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.03 Other | | 0.1013 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 409914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409914 -3.4955882 -3.4955882 -8.9723316 3.6552397 0.59558109 -31.167816 -3.4955882 0 410000 -3.4955893 -3.4955893 0.020487339 0.11266588 0.01657482 -0.067778689 -3.4955893 0 410100 -3.4955893 -3.4955893 0.014013476 0.017892249 0.0059480663 0.018200113 -3.4955893 0 410200 -3.4955893 -3.4955893 -4.2192637e-05 7.9806754e-05 -0.00080998483 0.00060360017 -3.4955893 0 410269 -3.4955893 -3.4955893 4.3431885e-08 1.2181016e-06 -3.7899363e-06 2.7021304e-06 -3.4955893 0 Loop time of 0.875423 on 1 procs for 355 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49558821279 -3.49558929068 -3.49558929068 Force two-norm initial, final = 0.00280084 1.66216e-09 Force max component initial, final = 0.00230446 3.25393e-10 Final line search alpha, max atom move = 0.5 1.62697e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75641 | 0.75641 | 0.75641 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 4.23 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.08147 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 410269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410269 -3.4959578 -3.4959578 -27.93818 8.0094858 -1.0706445 -90.753382 -3.4959578 0 410300 -3.4959663 -3.4959663 0.70681454 6.1144946 3.7807053 -7.7747562 -3.4959663 0 410400 -3.4959665 -3.4959665 -0.016218738 -0.0086608204 0.0033639642 -0.043359359 -3.4959665 0 410500 -3.4959665 -3.4959665 -1.6684866e-05 -4.9604391e-06 -4.2997873e-05 -2.0962858e-06 -3.4959665 0 410600 -3.4959665 -3.4959665 1.4511603e-06 2.3582157e-06 -6.7539057e-08 2.0628042e-06 -3.4959665 0 410624 -3.4959665 -3.4959665 2.758082e-09 2.8866576e-09 9.1145681e-09 -3.7269797e-09 -3.4959665 0 Loop time of 0.835872 on 1 procs for 355 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49595783813 -3.49596654159 -3.49596654159 Force two-norm initial, final = 0.00802382 6.19406e-12 Force max component initial, final = 0.0067098 1.33329e-12 Final line search alpha, max atom move = 0.5 6.66646e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67372 | 0.67372 | 0.67372 | 0.0 | 80.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 3.26 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.04 Other | | 0.1344 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 410624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410624 -3.4965678 -3.4965678 -45.93616 11.392805 -1.6535632 -147.54772 -3.4965678 0 410700 -3.4965913 -3.4965913 -0.141931 -0.48967669 -0.42823568 0.49211939 -3.4965913 0 410800 -3.4965913 -3.4965913 -0.00050907018 -0.0008290642 -0.00088065454 0.00018250822 -3.4965913 0 410900 -3.4965913 -3.4965913 -2.0922309e-06 -2.1149925e-06 -2.5277011e-06 -1.6339992e-06 -3.4965913 0 411000 -3.4965913 -3.4965913 9.7690702e-09 -5.4981447e-09 2.1210632e-08 1.3594723e-08 -3.4965913 0 411041 -3.4965913 -3.4965913 4.1835992e-09 -4.6958562e-09 9.0946056e-09 8.1520483e-09 -3.4965913 0 Loop time of 1.49843 on 1 procs for 417 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49656782074 -3.49659133705 -3.49659133705 Force two-norm initial, final = 0.0130473 1.00485e-12 Force max component initial, final = 0.0109077 6.7222e-13 Final line search alpha, max atom move = 1 6.7222e-13 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069747 | 0.069747 | 0.069747 | 0.0 | 4.65 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.020527 | 0.020527 | 0.020527 | 0.0 | 1.37 Other | | 0.1405 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 411041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411041 -3.4974284 -3.4974284 -61.230411 18.268137 -0.82971637 -201.12965 -3.4974284 0 411100 -3.4974735 -3.4974735 1.6089501 0.78492971 2.4038737 1.638047 -3.4974735 0 411200 -3.4974736 -3.4974736 -0.029584637 -0.058955963 0.0094262745 -0.039224224 -3.4974736 0 411300 -3.4974736 -3.4974736 4.9259573e-05 -0.00011688071 7.073801e-05 0.00019392142 -3.4974736 0 411342 -3.4974736 -3.4974736 -1.4749339e-05 3.7733435e-05 -5.0010848e-05 -3.1970605e-05 -3.4974736 0 Loop time of 0.591484 on 1 procs for 301 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49742840058 -3.49747355887 -3.49747355887 Force two-norm initial, final = 0.0178696 5.31731e-09 Force max component initial, final = 0.014866 3.69561e-09 Final line search alpha, max atom move = 1 3.69561e-09 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50386 | 0.50386 | 0.50386 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023352 | 0.023352 | 0.023352 | 0.0 | 3.95 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.05 Other | | 0.06385 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 411342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411342 -3.4985519 -3.4985519 -80.44657 18.860134 -2.7198096 -257.48003 -3.4985519 0 411400 -3.4986264 -3.4986264 -2.5261079 -5.1900276 -2.781491 0.39319498 -3.4986264 0 411500 -3.4986268 -3.4986268 -0.018071269 0.03267075 0.033288885 -0.12017344 -3.4986268 0 411600 -3.4986268 -3.4986268 -0.0019400996 0.0045321274 -0.0016177547 -0.0087346715 -3.4986268 0 411697 -3.4986268 -3.4986268 -1.0984153e-06 -2.1686782e-05 4.3079956e-06 1.408354e-05 -3.4986268 0 Loop time of 0.928106 on 1 procs for 355 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49855191692 -3.49862684971 -3.49862684971 Force two-norm initial, final = 0.0228483 1.31862e-08 Force max component initial, final = 0.0190263 2.87782e-09 Final line search alpha, max atom move = 0.5 1.43891e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78162 | 0.78162 | 0.78162 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031567 | 0.031567 | 0.031567 | 0.0 | 3.40 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.06 Other | | 0.1143 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 411697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411697 -3.4999518 -3.4999518 -99.337678 19.466551 -4.2644903 -313.21509 -3.4999518 0 411700 -3.5000184 -3.5000184 -96.940506 -256.17845 -181.77772 147.13465 -3.5000184 0 411800 -3.5000643 -3.5000643 0.14760349 -1.2865032 -0.18624224 1.9155559 -3.5000643 0 411900 -3.5000643 -3.5000643 0.0038283644 0.0038626242 0.002454314 0.005168155 -3.5000643 0 412000 -3.5000643 -3.5000643 2.7320739e-05 9.5070815e-05 1.7034549e-05 -3.0143146e-05 -3.5000643 0 412053 -3.5000643 -3.5000643 -2.2891529e-09 4.009805e-08 -4.5115748e-08 -1.8497615e-09 -3.5000643 0 Loop time of 1.06571 on 1 procs for 356 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49995178262 -3.5000643496 -3.5000643496 Force two-norm initial, final = 0.0277966 9.07086e-11 Force max component initial, final = 0.0231374 2.40924e-11 Final line search alpha, max atom move = 0.5 1.20462e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89114 | 0.89114 | 0.89114 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044617 | 0.044617 | 0.044617 | 0.0 | 4.19 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.05 Other | | 0.1293 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 412053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412053 -3.5016431 -3.5016431 -116.32547 18.740649 -2.3929937 -365.32406 -3.5016431 0 412100 -3.5017989 -3.5017989 -24.021813 -34.607307 -24.839618 -12.618513 -3.5017989 0 412200 -3.5018 -3.5018 0.039629263 -0.072068683 -0.54181701 0.73277348 -3.5018 0 412300 -3.5018 -3.5018 0.024319226 0.036251737 0.011139814 0.025566127 -3.5018 0 412400 -3.5018 -3.5018 0.00078225408 -0.0021183807 0.0057569231 -0.0012917802 -3.5018 0 412409 -3.5018 -3.5018 -1.870134e-05 -6.7318216e-05 -4.527016e-05 5.6484357e-05 -3.5018 0 Loop time of 1.32698 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50164307025 -3.50179999056 -3.50179999056 Force two-norm initial, final = 0.0325014 1.63282e-07 Force max component initial, final = 0.0269762 3.74312e-08 Final line search alpha, max atom move = 0.5 1.87156e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044754 | 0.044754 | 0.044754 | 0.0 | 3.37 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.04 Other | | 0.2007 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 412409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412409 -3.5036355 -3.5036355 -132.56514 16.791636 -0.095758714 -414.39129 -3.5036355 0 412500 -3.5038424 -3.5038424 1.0521332 1.2010849 -0.63824938 2.5935642 -3.5038424 0 412600 -3.5038425 -3.5038425 -0.01073773 -0.045142842 0.00013991718 0.012789735 -3.5038425 0 412700 -3.5038425 -3.5038425 0.00083013665 0.00068240568 -0.00091469345 0.0027226977 -3.5038425 0 412800 -3.5038425 -3.5038425 -7.3283715e-06 -9.0055389e-06 6.4500861e-07 -1.3624584e-05 -3.5038425 0 412900 -3.5038425 -3.5038425 -6.2925748e-09 -1.130839e-08 2.49905e-09 -1.0068384e-08 -3.5038425 0 412980 -3.5038425 -3.5038425 -5.3524942e-10 -2.5184112e-10 -9.9716992e-10 -3.5673721e-10 -3.5038425 0 Loop time of 1.59893 on 1 procs for 571 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50363545227 -3.50384249135 -3.50384249135 Force two-norm initial, final = 0.0369792 9.7903e-14 Force max component initial, final = 0.0305854 7.35654e-14 Final line search alpha, max atom move = 1 7.35654e-14 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3553 | 1.3553 | 1.3553 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07592 | 0.07592 | 0.07592 | 0.0 | 4.75 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.1667 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 412980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412980 -3.5059302 -3.5059302 -151.6293 7.0599823 -0.13349751 -461.81438 -3.5059302 0 413000 -3.5061688 -3.5061688 25.119913 22.72421 27.259656 25.375871 -3.5061688 0 413100 -3.5061915 -3.5061915 0.60110241 1.1197975 -1.5755245 2.2590341 -3.5061915 0 413200 -3.5061915 -3.5061915 -0.00091273715 -0.0045090947 -0.0017733597 0.003544243 -3.5061915 0 413300 -3.5061915 -3.5061915 -0.00040457986 -0.001265978 -0.00023485044 0.0002870889 -3.5061915 0 413342 -3.5061915 -3.5061915 -5.1212285e-07 -5.7479537e-06 -2.67734e-06 6.8889251e-06 -3.5061915 0 Loop time of 0.756593 on 1 procs for 362 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50593015886 -3.50619151324 -3.50619151324 Force two-norm initial, final = 0.0412608 1.70543e-09 Force max component initial, final = 0.0340681 5.08209e-10 Final line search alpha, max atom move = 0.5 2.54104e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6296 | 0.6296 | 0.6296 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032038 | 0.032038 | 0.032038 | 0.0 | 4.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.09432 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 413342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413342 -3.508502 -3.508502 -162.75764 -2.0793886 6.0647704 -492.2583 -3.508502 0 413400 -3.5088091 -3.5088091 -1.183331 0.67177309 0.76355032 -4.9853165 -3.5088091 0 413500 -3.50881 -3.50881 -0.09082987 -0.16773349 -0.81435704 0.70960093 -3.50881 0 413600 -3.50881 -3.50881 -0.010003032 0.004216284 0.009561344 -0.043786723 -3.50881 0 413697 -3.50881 -3.50881 1.7552153e-06 -4.917442e-05 4.4998276e-05 9.4417898e-06 -3.50881 0 Loop time of 1.11399 on 1 procs for 355 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5085019891 -3.50880995818 -3.50880995818 Force two-norm initial, final = 0.0442835 1.34398e-08 Force max component initial, final = 0.036293 3.62293e-09 Final line search alpha, max atom move = 0.5 1.81147e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89639 | 0.89639 | 0.89639 | 0.0 | 80.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058481 | 0.058481 | 0.058481 | 0.0 | 5.25 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.05 Other | | 0.1585 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 413697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413697 -3.5112774 -3.5112774 -175.39038 -18.958132 9.0344948 -516.24749 -3.5112774 0 413700 -3.5114547 -3.5114547 -218.98235 -424.88382 -483.58649 251.52326 -3.5114547 0 413800 -3.5116171 -3.5116171 -0.62997485 -0.95634252 -0.6347129 -0.29886913 -3.5116171 0 413900 -3.5116172 -3.5116172 -0.056526966 -0.023994664 -0.18116966 0.035583428 -3.5116172 0 414000 -3.5116172 -3.5116172 -0.0034851767 -0.0063409183 0.0032063167 -0.0073209284 -3.5116172 0 414045 -3.5116172 -3.5116172 0.00051882364 0.00074116835 -0.00010865774 0.00092396032 -3.5116172 0 Loop time of 1.12365 on 1 procs for 348 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5112773724 -3.51161717335 -3.51161717335 Force two-norm initial, final = 0.0465076 9.5772e-08 Force max component initial, final = 0.0380387 6.8085e-08 Final line search alpha, max atom move = 1 6.8085e-08 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92791 | 0.92791 | 0.92791 | 0.0 | 82.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 2.62 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.016129 | 0.016129 | 0.016129 | 0.0 | 1.44 Other | | 0.15 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 414045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414045 -3.5141171 -3.5141171 -172.67889 -38.232772 21.80298 -501.60688 -3.5141171 0 414100 -3.5144475 -3.5144475 -3.1348087 4.8936874 -1.1839792 -13.114134 -3.5144475 0 414200 -3.5144481 -3.5144481 -0.0041941952 -0.0086683579 0.0068497115 -0.010763939 -3.5144481 0 414300 -3.5144481 -3.5144481 -1.5828377e-05 -3.4067032e-05 -2.5339331e-06 -1.0884166e-05 -3.5144481 0 414400 -3.5144481 -3.5144481 9.93251e-10 9.6411025e-09 4.4083606e-08 -5.0744956e-08 -3.5144481 0 Loop time of 0.894396 on 1 procs for 355 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51411705521 -3.51444808962 -3.51444808962 Force two-norm initial, final = 0.045651 1.07724e-11 Force max component initial, final = 0.0369371 3.73709e-12 Final line search alpha, max atom move = 0.5 1.86855e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76826 | 0.76826 | 0.76826 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0449 | 0.0449 | 0.0449 | 0.0 | 5.02 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.08072 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 414400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414400 -3.5167707 -3.5167707 -161.33484 -64.081801 36.919401 -456.84211 -3.5167707 0 414500 -3.517043 -3.517043 1.4028437 -4.3406369 7.9775314 0.57163646 -3.517043 0 414600 -3.5170433 -3.5170433 0.20277743 0.33599571 0.083944264 0.18839233 -3.5170433 0 414700 -3.5170433 -3.5170433 0.037538051 0.016216384 0.046470771 0.049926998 -3.5170433 0 414800 -3.5170433 -3.5170433 0.00012558494 -0.00023449223 0.00046120856 0.00015003848 -3.5170433 0 414900 -3.5170433 -3.5170433 -2.029571e-05 -3.0030983e-05 -1.5904813e-05 -1.4951335e-05 -3.5170433 0 414983 -3.5170433 -3.5170433 3.9039343e-06 1.4118971e-06 3.2938029e-06 7.0061029e-06 -3.5170433 0 Loop time of 1.717 on 1 procs for 583 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51677068793 -3.51704330433 -3.51704330433 Force two-norm initial, final = 0.0418961 5.9403e-10 Force max component initial, final = 0.0336211 5.15668e-10 Final line search alpha, max atom move = 1 5.15668e-10 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073498 | 0.073498 | 0.073498 | 0.0 | 4.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.1738 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 414983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414983 -3.5189055 -3.5189055 -126.54222 -88.36881 60.204645 -351.46251 -3.5189055 0 415000 -3.5190558 -3.5190558 5.9443288 4.0708172 17.037501 -3.275332 -3.5190558 0 415100 -3.5190698 -3.5190698 1.0726445 1.2655127 0.55811572 1.394305 -3.5190698 0 415200 -3.5190698 -3.5190698 -0.0024256875 -0.0015460483 -0.0067716508 0.0010406367 -3.5190698 0 415300 -3.5190698 -3.5190698 -1.4201746e-05 -9.08946e-06 -7.2592175e-06 -2.6256559e-05 -3.5190698 0 415339 -3.5190698 -3.5190698 9.3134992e-08 1.1416611e-07 8.3605614e-08 8.1633253e-08 -3.5190698 0 Loop time of 0.960948 on 1 procs for 356 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51890553994 -3.51906978152 -3.51906978152 Force two-norm initial, final = 0.0331916 2.30666e-10 Force max component initial, final = 0.0258525 4.66917e-11 Final line search alpha, max atom move = 0.5 2.33459e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81858 | 0.81858 | 0.81858 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 3.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.05 Other | | 0.1128 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 415339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415339 -3.5201834 -3.5201834 -80.679043 -115.48989 85.76009 -212.30732 -3.5201834 0 415400 -3.5202398 -3.5202398 -1.1211196 -1.2559904 -1.2483338 -0.85903453 -3.5202398 0 415500 -3.5202398 -3.5202398 0.011256341 0.022226213 0.045334113 -0.033791303 -3.5202398 0 415600 -3.5202398 -3.5202398 7.2668092e-05 0.00010370621 -0.0041821729 0.004296471 -3.5202398 0 415694 -3.5202398 -3.5202398 -2.0310296e-05 -9.1099593e-05 0.00011608291 -8.5914201e-05 -3.5202398 0 Loop time of 0.692359 on 1 procs for 355 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52018338577 -3.52023983825 -3.52023983825 Force two-norm initial, final = 0.0220314 7.06509e-08 Force max component initial, final = 0.0156107 1.72738e-08 Final line search alpha, max atom move = 0.5 8.6369e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5825 | 0.5825 | 0.5825 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028267 | 0.028267 | 0.028267 | 0.0 | 4.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.08107 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 415694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415694 -3.5204529 -3.5204529 -16.873772 -119.12999 108.07142 -39.56274 -3.5204529 0 415700 -3.5204561 -3.5204561 0.3489478 11.19094 -6.9975724 -3.1465245 -3.5204561 0 415800 -3.5204566 -3.5204566 -0.055283283 -0.016231479 -0.1300734 -0.019544971 -3.5204566 0 415900 -3.5204566 -3.5204566 -6.6185394e-05 -0.00012764354 -1.8365504e-05 -5.2547139e-05 -3.5204566 0 416000 -3.5204566 -3.5204566 -1.1341745e-07 -7.4390423e-09 -2.2624195e-07 -1.0657135e-07 -3.5204566 0 416075 -3.5204566 -3.5204566 1.1457788e-09 1.2372448e-09 1.7694049e-09 4.3068661e-10 -3.5204566 0 Loop time of 0.94151 on 1 procs for 381 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52045292936 -3.52045659396 -3.52045659396 Force two-norm initial, final = 0.0123522 1.87993e-13 Force max component initial, final = 0.00875751 1.30037e-13 Final line search alpha, max atom move = 1 1.30037e-13 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74394 | 0.74394 | 0.74394 | 0.0 | 79.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061899 | 0.061899 | 0.061899 | 0.0 | 6.57 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.05 Other | | 0.1351 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 416075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416075 -3.5198553 -3.5198553 41.471983 -114.74509 125.96173 113.19931 -3.5198553 0 416100 -3.5198717 -3.5198717 3.3281951 2.7738527 4.2775015 2.9332311 -3.5198717 0 416200 -3.5198723 -3.5198723 0.20318654 0.078593042 0.31731562 0.21365096 -3.5198723 0 416300 -3.5198723 -3.5198723 0.0015053216 0.002141721 0.0027418276 -0.00036758376 -3.5198723 0 416400 -3.5198723 -3.5198723 5.8858932e-06 2.3694592e-05 -1.1244607e-05 5.2076948e-06 -3.5198723 0 416500 -3.5198723 -3.5198723 -6.4546252e-07 -6.1425381e-07 -6.5299046e-07 -6.6914329e-07 -3.5198723 0 416600 -3.5198723 -3.5198723 4.8072638e-10 4.7108719e-10 4.2058762e-10 5.5050434e-10 -3.5198723 0 416641 -3.5198723 -3.5198723 -9.5970491e-11 -2.1525845e-10 7.5673468e-10 -8.2938771e-10 -3.5198723 0 Loop time of 1.72579 on 1 procs for 566 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51985529887 -3.51987229131 -3.51987229131 Force two-norm initial, final = 0.0162773 1.10098e-13 Force max component initial, final = 0.00925931 6.09653e-14 Final line search alpha, max atom move = 1 6.09653e-14 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 79.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095541 | 0.095541 | 0.095541 | 0.0 | 5.54 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.04 Other | | 0.2637 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 416641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416641 -3.5187339 -3.5187339 77.550979 -102.18673 124.06527 210.77439 -3.5187339 0 416700 -3.5187858 -3.5187858 1.2000209 6.8853365 -2.2867265 -0.99854732 -3.5187858 0 416800 -3.518786 -3.518786 0.25921119 0.10191478 0.54933709 0.12638171 -3.518786 0 416900 -3.518786 -3.518786 0.020848903 0.031003512 0.0057589791 0.025784218 -3.518786 0 416996 -3.518786 -3.518786 -4.8436422e-06 8.1586023e-05 -1.1614877e-05 -8.4502072e-05 -3.518786 0 Loop time of 0.922109 on 1 procs for 355 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51873393203 -3.51878596128 -3.51878596128 Force two-norm initial, final = 0.0227132 4.43971e-08 Force max component initial, final = 0.0154955 7.61139e-09 Final line search alpha, max atom move = 0.5 3.8057e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7707 | 0.7707 | 0.7707 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05715 | 0.05715 | 0.05715 | 0.0 | 6.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.04 Other | | 0.09375 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 416996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416996 -3.5174234 -3.5174234 95.073132 -86.169541 114.2179 257.17104 -3.5174234 0 417000 -3.5174732 -3.5174732 -132.80449 -196.97387 -111.276 -90.163597 -3.5174732 0 417100 -3.5174961 -3.5174961 -4.3669951 -3.5116029 -7.5719296 -2.0174527 -3.5174961 0 417200 -3.5174963 -3.5174963 -0.71974798 -0.8172596 -1.1421246 -0.19985975 -3.5174963 0 417300 -3.5174963 -3.5174963 -0.16623604 -0.14864434 -0.23836364 -0.11170013 -3.5174963 0 417400 -3.5174963 -3.5174963 -0.0028500562 -0.0077591446 -0.0008687071 7.7683232e-05 -3.5174963 0 417500 -3.5174963 -3.5174963 -5.1205319e-05 2.1642615e-05 -8.398558e-05 -9.1272992e-05 -3.5174963 0 417600 -3.5174963 -3.5174963 -3.0886134e-07 -7.549009e-07 1.0865056e-08 -1.8254817e-07 -3.5174963 0 417654 -3.5174963 -3.5174963 -5.5262229e-09 -8.706095e-09 -1.9843827e-09 -5.888191e-09 -3.5174963 0 Loop time of 1.69515 on 1 procs for 658 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51742335496 -3.5174963346 -3.5174963346 Force two-norm initial, final = 0.0257605 8.1471e-13 Force max component initial, final = 0.0189102 6.40445e-13 Final line search alpha, max atom move = 1 6.40445e-13 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4534 | 1.4534 | 1.4534 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054991 | 0.054991 | 0.054991 | 0.0 | 3.24 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1858 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 417654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417654 -3.5161556 -3.5161556 93.028096 -72.332322 97.413262 254.00335 -3.5161556 0 417700 -3.5162259 -3.5162259 -2.9168148 -17.904657 4.7664643 4.3877482 -3.5162259 0 417800 -3.5162262 -3.5162262 -0.012528568 -0.012580773 -0.0020510324 -0.0229539 -3.5162262 0 417900 -3.5162262 -3.5162262 -4.1930324e-05 0.00018993682 -0.00014965223 -0.00016607557 -3.5162262 0 418000 -3.5162262 -3.5162262 -3.0365596e-09 -9.7022217e-09 1.8547794e-08 -1.7955251e-08 -3.5162262 0 418044 -3.5162262 -3.5162262 -2.3800429e-08 -3.5578461e-08 -1.6235193e-08 -1.9587633e-08 -3.5162262 0 Loop time of 0.825811 on 1 procs for 390 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 = -3.51615562459 -3.51622616669 -3.51622616669 Force two-norm initial, final = 0.0248705 3.97725e-12 Force max component initial, final = 0.018682 2.61778e-12 Final line search alpha, max atom move = 1 2.61778e-12 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65282 | 0.65282 | 0.65282 | 0.0 | 79.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031154 | 0.031154 | 0.031154 | 0.0 | 3.77 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.05 Other | | 0.1413 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 418044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418044 -3.5150608 -3.5150608 82.215662 -54.978049 79.791998 221.83304 -3.5150608 0 418100 -3.5151148 -3.5151148 0.35402301 0.63978256 -0.055030468 0.47731693 -3.5151148 0 418200 -3.5151149 -3.5151149 0.0051055297 0.0056024404 0.0080708818 0.001643267 -3.5151149 0 418300 -3.5151149 -3.5151149 9.9151809e-06 1.6031389e-05 2.2478683e-05 -8.7645295e-06 -3.5151149 0 418400 -3.5151149 -3.5151149 -2.1540156e-08 -1.7367376e-08 -2.4723049e-08 -2.2530043e-08 -3.5151149 0 418500 -3.5151149 -3.5151149 -1.4892718e-09 -2.1118273e-09 -1.0986952e-09 -1.2572927e-09 -3.5151149 0 418546 -3.5151149 -3.5151149 -7.5541479e-11 -1.8743109e-10 -2.3468275e-10 1.9548941e-10 -3.5151149 0 Loop time of 1.25188 on 1 procs for 502 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 = -3.51506079216 -3.51511485529 -3.51511485529 Force two-norm initial, final = 0.0214863 5.96854e-14 Force max component initial, final = 0.0163199 1.72682e-14 Final line search alpha, max atom move = 1 1.72682e-14 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086597 | 0.086597 | 0.086597 | 0.0 | 6.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.1163 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 418546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418546 -3.5142103 -3.5142103 63.656391 -39.428505 57.570862 172.82682 -3.5142103 0 418600 -3.5142434 -3.5142434 0.12787137 0.30920533 0.17173041 -0.097321639 -3.5142434 0 418700 -3.5142434 -3.5142434 0.028173817 0.019204117 0.030407319 0.034910014 -3.5142434 0 418800 -3.5142434 -3.5142434 1.9381667e-05 -0.00015548892 0.0001615181 5.2115824e-05 -3.5142434 0 418826 -3.5142434 -3.5142434 -1.7004379e-05 -4.3419873e-06 -9.9138975e-05 5.2467825e-05 -3.5142434 0 Loop time of 1.01934 on 1 procs for 280 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51421025517 -3.51424344313 -3.51424344313 Force two-norm initial, final = 0.0166076 1.56001e-08 Force max component initial, final = 0.0127174 7.29622e-09 Final line search alpha, max atom move = 0.5 3.64811e-09 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88119 | 0.88119 | 0.88119 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051685 | 0.051685 | 0.051685 | 0.0 | 5.07 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.04 Other | | 0.08601 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 418826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418826 -3.5136391 -3.5136391 41.581956 -28.531141 37.191918 116.08509 -3.5136391 0 418900 -3.5136543 -3.5136543 1.6654412 3.2348651 1.6138496 0.14760879 -3.5136543 0 419000 -3.5136543 -3.5136543 0.012035745 0.020692059 0.022321355 -0.006906178 -3.5136543 0 419100 -3.5136543 -3.5136543 0.0027087373 0.0065143766 -0.0027535645 0.0043653996 -3.5136543 0 419117 -3.5136543 -3.5136543 -0.00080295103 0.00049035901 -0.0023952649 -0.00050394725 -3.5136543 0 Loop time of 0.556871 on 1 procs for 291 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 = -3.51363911088 -3.51365430914 -3.51365430914 Force two-norm initial, final = 0.0111491 1.9681e-07 Force max component initial, final = 0.00854364 1.76306e-07 Final line search alpha, max atom move = 1 1.76306e-07 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 4.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.07 Other | | 0.06539 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 419117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419117 -3.5133659 -3.5133659 20.481124 -11.968842 18.53802 54.874194 -3.5133659 0 419200 -3.5133695 -3.5133695 0.23325887 0.11496487 0.33389298 0.25091877 -3.5133695 0 419300 -3.5133695 -3.5133695 0.046205794 0.040484092 0.054269246 0.043864043 -3.5133695 0 419400 -3.5133695 -3.5133695 7.2721195e-05 -0.00035379813 0.00023041785 0.00034154386 -3.5133695 0 419473 -3.5133695 -3.5133695 -4.610906e-08 -1.0565748e-06 6.5149308e-07 2.6675457e-07 -3.5133695 0 Loop time of 0.728619 on 1 procs for 356 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51336585619 -3.51336949696 -3.51336949696 Force two-norm initial, final = 0.00530759 2.58193e-09 Force max component initial, final = 0.00403914 6.46991e-10 Final line search alpha, max atom move = 0.5 3.23496e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62131 | 0.62131 | 0.62131 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028123 | 0.028123 | 0.028123 | 0.0 | 3.86 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.05 Other | | 0.07871 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 419473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419473 -3.513395 -3.513395 -0.751069 1.1523121 -0.24212959 -3.1633895 -3.513395 0 419500 -3.513395 -3.513395 -0.36867361 -0.23481104 -0.44665345 -0.42455635 -3.513395 0 419600 -3.513395 -3.513395 0.0013458216 0.00064909646 0.0012087156 0.0021796528 -3.513395 0 419700 -3.513395 -3.513395 -3.4544037e-06 -4.2588706e-06 5.9482678e-06 -1.2052608e-05 -3.513395 0 419800 -3.513395 -3.513395 8.2955832e-09 -2.7769853e-08 7.9648659e-09 4.4691736e-08 -3.513395 0 419819 -3.513395 -3.513395 8.9216009e-09 9.8078852e-09 2.1673658e-08 -4.7167399e-09 -3.513395 0 Loop time of 0.836102 on 1 procs for 346 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 = -3.51339503103 -3.51339504627 -3.51339504627 Force two-norm initial, final = 0.000318335 1.87099e-12 Force max component initial, final = 0.000232863 1.59543e-12 Final line search alpha, max atom move = 1 1.59543e-12 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72304 | 0.72304 | 0.72304 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 3.58 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.06 Other | | 0.08246 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 419819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419819 -3.5137259 -3.5137259 -24.508863 12.284147 -20.577753 -65.232983 -3.5137259 0 419900 -3.5137307 -3.5137307 0.23553626 0.024060965 0.21458145 0.46796635 -3.5137307 0 420000 -3.5137307 -3.5137307 0.00090432623 -0.00081208993 0.00099831489 0.0025267537 -3.5137307 0 420100 -3.5137307 -3.5137307 6.7611265e-05 7.9211838e-05 0.00014830693 -2.4684974e-05 -3.5137307 0 420174 -3.5137307 -3.5137307 -6.4500948e-09 3.3833457e-07 -1.5659016e-07 -2.0109469e-07 -3.5137307 0 Loop time of 0.73756 on 1 procs for 355 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51372591994 -3.51373067737 -3.51373067737 Force two-norm initial, final = 0.00613393 5.28627e-11 Force max component initial, final = 0.00480191 2.49031e-11 Final line search alpha, max atom move = 0.5 1.24516e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63537 | 0.63537 | 0.63537 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026796 | 0.026796 | 0.026796 | 0.0 | 3.63 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.05 Other | | 0.07491 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 420174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420174 -3.5143514 -3.5143514 -40.845841 30.808374 -37.224277 -116.12162 -3.5143514 0 420200 -3.5143674 -3.5143674 13.005508 2.3296571 18.754107 17.932761 -3.5143674 0 420300 -3.514368 -3.514368 0.13318311 -0.27490253 0.10421276 0.57023909 -3.514368 0 420400 -3.514368 -3.514368 0.00012683174 0.00022413628 -0.0012344379 0.0013907968 -3.514368 0 420500 -3.514368 -3.514368 -3.659173e-06 -3.3624801e-06 -1.2540741e-05 4.925702e-06 -3.514368 0 420600 -3.514368 -3.514368 -1.5171428e-07 -2.0946641e-07 -8.5810411e-08 -1.5986602e-07 -3.514368 0 420679 -3.514368 -3.514368 1.1174832e-08 3.339665e-09 1.5953109e-08 1.4231721e-08 -3.514368 0 Loop time of 2.1109 on 1 procs for 505 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.514351398 -3.51436804428 -3.51436804428 Force two-norm initial, final = 0.0112156 1.66845e-12 Force max component initial, final = 0.00854726 1.17412e-12 Final line search alpha, max atom move = 1 1.17412e-12 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7468 | 1.7468 | 1.7468 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 5.44 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.04 Other | | 0.2484 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 420679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420679 -3.5152497 -3.5152497 -61.915695 39.020754 -55.865514 -168.90232 -3.5152497 0 420700 -3.5152819 -3.5152819 -8.5471224 -2.8245739 -11.129139 -11.687655 -3.5152819 0 420800 -3.515284 -3.515284 -0.16104665 -0.093643976 -0.075050498 -0.31444547 -3.515284 0 420900 -3.515284 -3.515284 -0.0037232004 0.0015040511 -0.0022049213 -0.010468731 -3.515284 0 421000 -3.515284 -3.515284 -2.2494181e-05 0.00011087287 -3.0686296e-05 -0.00014766912 -3.515284 0 421012 -3.515284 -3.515284 0.00017374279 0.00027838522 0.00013502534 0.00010781782 -3.515284 0 Loop time of 0.691106 on 1 procs for 333 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51524965629 -3.51528400316 -3.51528400316 Force two-norm initial, final = 0.0161723 2.70299e-08 Force max component initial, final = 0.0124306 2.04832e-08 Final line search alpha, max atom move = 1 2.04832e-08 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 3.86 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.09336 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 421012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421012 -3.5163788 -3.5163788 -75.4729 53.407442 -72.828822 -206.99732 -3.5163788 0 421100 -3.5164318 -3.5164318 -0.32610719 -0.73886092 -0.58990977 0.35044911 -3.5164318 0 421200 -3.5164318 -3.5164318 0.013799897 -0.022415943 0.028478513 0.03533712 -3.5164318 0 421300 -3.5164318 -3.5164318 0.0011944261 0.00048286821 0.0013485524 0.0017518577 -3.5164318 0 421368 -3.5164318 -3.5164318 -5.5608553e-08 1.46539e-07 -3.3951467e-07 2.6150013e-08 -3.5164318 0 Loop time of 0.759035 on 1 procs for 356 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51637875552 -3.51643178458 -3.51643178458 Force two-norm initial, final = 0.0200461 1.99195e-09 Force max component initial, final = 0.0152315 4.37996e-10 Final line search alpha, max atom move = 0.5 2.18998e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6409 | 0.6409 | 0.6409 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 3.70 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.05 Other | | 0.08956 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 421368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421368 -3.5176564 -3.5176564 -85.704353 65.916516 -89.50893 -233.52064 -3.5176564 0 421400 -3.5177218 -3.5177218 3.5665068 2.8160978 -3.6417079 11.525131 -3.5177218 0 421500 -3.5177237 -3.5177237 -0.85120166 -0.86761276 -1.0970083 -0.58898398 -3.5177237 0 421600 -3.5177237 -3.5177237 -0.035894293 0.0031346612 0.0010724709 -0.11189001 -3.5177237 0 421700 -3.5177237 -3.5177237 0.0013118117 0.0022954614 0.003043154 -0.0014031802 -3.5177237 0 421724 -3.5177237 -3.5177237 -1.1765281e-05 1.4032619e-05 -4.4337023e-05 -4.9914384e-06 -3.5177237 0 Loop time of 1.0163 on 1 procs for 356 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51765640566 -3.51772369409 -3.51772369409 Force two-norm initial, final = 0.0227898 2.01098e-07 Force max component initial, final = 0.0171793 3.86813e-08 Final line search alpha, max atom move = 0.5 1.93407e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89308 | 0.89308 | 0.89308 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028998 | 0.028998 | 0.028998 | 0.0 | 2.85 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.04 Other | | 0.09366 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 421724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421724 -3.5189436 -3.5189436 -84.113777 81.894309 -103.8104 -230.42524 -3.5189436 0 421800 -3.5190101 -3.5190101 1.4720515 0.77160052 3.7855741 -0.14102022 -3.5190101 0 421900 -3.5190104 -3.5190104 0.3727686 0.27101923 0.36524384 0.48204275 -3.5190104 0 422000 -3.5190104 -3.5190104 0.011637738 0.0061100659 0.041607451 -0.012804304 -3.5190104 0 422092 -3.5190104 -3.5190104 -0.0011285567 -0.0017442929 -0.0016045358 -3.6841527e-05 -3.5190104 0 Loop time of 1.59332 on 1 procs for 368 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5189436031 -3.51901037026 -3.51901037026 Force two-norm initial, final = 0.0231787 3.32679e-07 Force max component initial, final = 0.0169473 1.28234e-07 Final line search alpha, max atom move = 0.5 6.4117e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 80.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090399 | 0.090399 | 0.090399 | 0.0 | 5.67 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.03 Other | | 0.2131 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 422092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422092 -3.5200106 -3.5200106 -67.278548 97.11525 -114.15761 -184.79329 -3.5200106 0 422100 -3.5200478 -3.5200478 -9.0961537 -1.0227847 24.900357 -51.166033 -3.5200478 0 422200 -3.5200557 -3.5200557 0.5181425 0.95911245 1.0709675 -0.47565248 -3.5200557 0 422300 -3.5200557 -3.5200557 -0.00051788098 0.0050218396 0.011532493 -0.018107975 -3.5200557 0 422400 -3.5200557 -3.5200557 -7.7590389e-05 -5.481417e-05 3.2873771e-06 -0.00018124437 -3.5200557 0 422500 -3.5200557 -3.5200557 1.0761596e-05 1.7088606e-05 1.019652e-05 4.9996614e-06 -3.5200557 0 Loop time of 1.309 on 1 procs for 408 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5200106462 -3.52005567269 -3.52005567269 Force two-norm initial, final = 0.020267 1.54785e-09 Force max component initial, final = 0.0135878 1.256e-09 Final line search alpha, max atom move = 1 1.256e-09 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 81.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048889 | 0.048889 | 0.048889 | 0.0 | 3.73 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.04 Other | | 0.1878 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 422500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422500 -3.5205422 -3.5205422 -31.890206 111.74846 -116.93723 -90.481847 -3.5205422 0 422600 -3.5205545 -3.5205545 0.37974361 0.53478304 0.24007233 0.36437545 -3.5205545 0 422700 -3.5205545 -3.5205545 0.015018469 -0.020366583 0.025347362 0.040074628 -3.5205545 0 422800 -3.5205545 -3.5205545 -1.4724764e-05 3.3859258e-05 -0.00016824373 9.0210179e-05 -3.5205545 0 422856 -3.5205545 -3.5205545 9.8084012e-08 1.11472e-06 -2.0664384e-07 -6.1382408e-07 -3.5205545 0 Loop time of 0.797239 on 1 procs for 356 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52054218383 -3.52055450009 -3.52055450009 Force two-norm initial, final = 0.0145286 1.77475e-09 Force max component initial, final = 0.00859677 4.6596e-10 Final line search alpha, max atom move = 0.5 2.3298e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67267 | 0.67267 | 0.67267 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04228 | 0.04228 | 0.04228 | 0.0 | 5.30 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.08173 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 422856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422856 -3.5202117 -3.5202117 23.881957 120.89614 -109.47527 60.225007 -3.5202117 0 422900 -3.5202179 -3.5202179 0.69214969 0.48127699 0.78413491 0.81103715 -3.5202179 0 423000 -3.5202179 -3.5202179 0.00056877825 0.0021450527 -0.00074840376 0.00030968579 -3.5202179 0 423100 -3.5202179 -3.5202179 5.8300952e-05 8.8701689e-05 2.7490211e-05 5.8710957e-05 -3.5202179 0 423200 -3.5202179 -3.5202179 7.5381349e-09 1.3968593e-08 3.4493196e-09 5.1964926e-09 -3.5202179 0 423206 -3.5202179 -3.5202179 1.091663e-08 1.7052109e-08 4.0307385e-09 1.1667042e-08 -3.5202179 0 Loop time of 0.961512 on 1 procs for 350 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52021166926 -3.52021787613 -3.52021787613 Force two-norm initial, final = 0.013215 1.57401e-12 Force max component initial, final = 0.00888704 1.2533e-12 Final line search alpha, max atom move = 1 1.2533e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75708 | 0.75708 | 0.75708 | 0.0 | 78.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 3.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.04 Other | | 0.1749 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 423206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423206 -3.5188482 -3.5188482 91.522665 118.07205 -92.370893 248.86684 -3.5188482 0 423300 -3.5189203 -3.5189203 -0.32230825 0.079617073 -0.80879445 -0.23774738 -3.5189203 0 423400 -3.5189203 -3.5189203 -0.064185979 -0.12944165 -0.017557553 -0.045558739 -3.5189203 0 423500 -3.5189203 -3.5189203 -0.00011703347 0.0016037269 -0.0015170346 -0.00043779267 -3.5189203 0 423562 -3.5189203 -3.5189203 4.0954366e-08 4.6224874e-07 -5.6874969e-07 2.2936404e-07 -3.5189203 0 Loop time of 0.831527 on 1 procs for 356 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51884816993 -3.51892033205 -3.51892033205 Force two-norm initial, final = 0.0254696 3.66289e-09 Force max component initial, final = 0.0182953 9.31991e-10 Final line search alpha, max atom move = 0.5 4.65996e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68288 | 0.68288 | 0.68288 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031727 | 0.031727 | 0.031727 | 0.0 | 3.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.1163 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109538 ave 109538 max 109538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109538 Ave neighs/atom = 944.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 423562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423562 -3.5165891 -3.5165891 155.9319 103.27634 -68.306716 432.82607 -3.5165891 0 423600 -3.5167881 -3.5167881 1.9580844 -0.020590145 6.0026097 -0.10776645 -3.5167881 0 423700 -3.516791 -3.516791 0.056120046 -0.25585715 0.27372486 0.15049244 -3.516791 0 423800 -3.516791 -3.516791 0.00033177021 0.00099955492 0.0014273415 -0.0014315858 -3.516791 0 423802 -3.516791 -3.516791 0.0060773275 0.0060766435 0.0034399943 0.0087153447 -3.516791 0 Loop time of 0.662877 on 1 procs for 240 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51658905569 -3.51679100934 -3.51679100934 Force two-norm initial, final = 0.0408631 8.31688e-07 Force max component initial, final = 0.0318265 6.40787e-07 Final line search alpha, max atom move = 1 6.40787e-07 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55241 | 0.55241 | 0.55241 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 3.18 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.05 Other | | 0.08901 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 423802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423802 -3.5138078 -3.5138078 200.75969 76.724098 -44.953464 570.50843 -3.5138078 0 423900 -3.5141364 -3.5141364 -0.63346263 -2.1446466 0.33159347 -0.087334774 -3.5141364 0 424000 -3.5141365 -3.5141365 0.0090300484 0.0034229473 0.017836832 0.0058303662 -3.5141365 0 424100 -3.5141365 -3.5141365 -0.00026597038 -0.00015793302 -0.00038041036 -0.00025956775 -3.5141365 0 424157 -3.5141365 -3.5141365 -1.3194836e-07 7.0589839e-06 -3.6043795e-06 -3.8504495e-06 -3.5141365 0 Loop time of 0.976872 on 1 procs for 355 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51380776163 -3.51413646279 -3.51413646279 Force two-norm initial, final = 0.0526327 1.51454e-09 Force max component initial, final = 0.0419673 5.19579e-10 Final line search alpha, max atom move = 0.5 2.59789e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80565 | 0.80565 | 0.80565 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031794 | 0.031794 | 0.031794 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.05 Other | | 0.1388 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 424157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424157 -3.5108912 -3.5108912 219.52574 47.047609 -26.313253 637.84287 -3.5108912 0 424200 -3.5112807 -3.5112807 11.270232 16.669613 2.6633826 14.4777 -3.5112807 0 424300 -3.511286 -3.511286 0.44391679 0.17294012 -0.97132613 2.1301364 -3.511286 0 424400 -3.511286 -3.511286 0.0043326496 0.00073069053 0.0015240182 0.01074324 -3.511286 0 424500 -3.511286 -3.511286 0.00012105731 0.00024631162 0.00040310754 -0.00028624723 -3.511286 0 424512 -3.511286 -3.511286 -7.8613645e-07 4.3714529e-06 1.179129e-05 -1.8521152e-05 -3.511286 0 Loop time of 1.25157 on 1 procs for 355 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51089120652 -3.5112859605 -3.5112859605 Force two-norm initial, final = 0.0582947 6.10846e-09 Force max component initial, final = 0.0469452 1.36303e-09 Final line search alpha, max atom move = 0.5 6.81514e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046418 | 0.046418 | 0.046418 | 0.0 | 3.71 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.03 Other | | 0.1145 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 424512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424512 -3.5080902 -3.5080902 217.91433 18.707102 -13.156431 648.19233 -3.5080902 0 424600 -3.5084874 -3.5084874 -0.48694343 -1.4157293 -2.9853082 2.9402072 -3.5084874 0 424700 -3.5084875 -3.5084875 0.0013850565 0.055594256 -0.048965248 -0.0024738392 -3.5084875 0 424749 -3.5084875 -3.5084875 -0.0034403194 -0.0041954908 -0.0022532817 -0.0038721858 -3.5084875 0 Loop time of 0.972499 on 1 procs for 237 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5080902354 -3.50848748101 -3.50848748101 Force two-norm initial, final = 0.0588208 5.10006e-07 Force max component initial, final = 0.0477351 3.09199e-07 Final line search alpha, max atom move = 1 3.09199e-07 Iterations, force evaluations = 237 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7544 | 0.7544 | 0.7544 | 0.0 | 77.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057543 | 0.057543 | 0.057543 | 0.0 | 5.92 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.04 Other | | 0.1601 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 424749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424749 -3.5055389 -3.5055389 204.0943 0.18201575 -4.9268262 617.02771 -3.5055389 0 424800 -3.5058907 -3.5058907 -19.074464 -26.807697 -9.9155962 -20.5001 -3.5058907 0 424900 -3.505894 -3.505894 -0.063542728 0.046471206 -0.61760883 0.38050944 -3.505894 0 425000 -3.505894 -3.505894 -0.018217384 -0.0064561622 -0.041722082 -0.0064739072 -3.505894 0 425088 -3.505894 -3.505894 -8.4558178e-05 0.00013393425 -0.00048969027 0.00010208149 -3.505894 0 Loop time of 1.24622 on 1 procs for 339 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50553890566 -3.50589400883 -3.50589400883 Force two-norm initial, final = 0.0557046 6.84455e-08 Force max component initial, final = 0.0454681 3.61041e-08 Final line search alpha, max atom move = 1 3.61041e-08 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 80.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070404 | 0.070404 | 0.070404 | 0.0 | 5.65 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.03 Other | | 0.1694 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 425088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425088 -3.5032827 -3.5032827 183.52451 -12.793728 -0.75635914 564.1236 -3.5032827 0 425100 -3.5035367 -3.5035367 -6.1309132 20.004101 -32.032022 -6.3648183 -3.5035367 0 425200 -3.5035775 -3.5035775 -0.27112755 -0.5206866 -0.6248001 0.33210404 -3.5035775 0 425300 -3.5035776 -3.5035776 -0.12110114 -0.022600011 -0.13478756 -0.20591584 -3.5035776 0 425400 -3.5035776 -3.5035776 -6.2682583e-05 -2.8019178e-05 0.0010262366 -0.0011862652 -3.5035776 0 425412 -3.5035776 -3.5035776 0.001408081 0.00083150328 0.0012969018 0.0020958381 -3.5035776 0 Loop time of 0.824386 on 1 procs for 324 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 = -3.50328269379 -3.50357755672 -3.50357755672 Force two-norm initial, final = 0.0506653 1.95493e-07 Force max component initial, final = 0.0415946 1.54529e-07 Final line search alpha, max atom move = 1 1.54529e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71951 | 0.71951 | 0.71951 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 3.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.05 Other | | 0.07753 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 425412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425412 -3.503311 -3.503311 19.790532 5.9811011 -6.5714102 59.961904 -3.503311 0 425500 -3.5033147 -3.5033147 0.0017945439 -0.076491946 -0.069854237 0.15172981 -3.5033147 0 425600 -3.5033147 -3.5033147 -0.0022103812 -0.0017734344 -0.0013947001 -0.0034630091 -3.5033147 0 425700 -3.5033147 -3.5033147 1.5987512e-05 4.8213782e-05 4.0352761e-05 -4.0604005e-05 -3.5033147 0 425779 -3.5033147 -3.5033147 -8.1075994e-08 -8.776626e-08 -1.2091896e-07 -3.4542766e-08 -3.5033147 0 Loop time of 1.20514 on 1 procs for 367 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50331101595 -3.50331474545 -3.50331474545 Force two-norm initial, final = 0.00539347 6.82008e-11 Force max component initial, final = 0.00442368 1.50948e-11 Final line search alpha, max atom move = 0.5 7.54738e-12 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035549 | 0.035549 | 0.035549 | 0.0 | 2.95 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.1361 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 425779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425779 -3.5010776 -3.5010776 160.90413 -18.127578 0.29411694 500.54586 -3.5010776 0 425800 -3.5012965 -3.5012965 -2.5645865 -10.195284 38.415157 -35.913633 -3.5012965 0 425900 -3.5013087 -3.5013087 0.62725687 0.2059027 0.78192835 0.89393955 -3.5013087 0 426000 -3.5013087 -3.5013087 -0.0081355098 -0.018537394 0.032366157 -0.038235293 -3.5013087 0 426100 -3.5013087 -3.5013087 -0.0002276565 -0.00043859635 -0.00043606281 0.00019168964 -3.5013087 0 426135 -3.5013087 -3.5013087 -1.2729877e-08 2.2072512e-06 -1.387657e-06 -8.5778389e-07 -3.5013087 0 Loop time of 1.31918 on 1 procs for 356 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50107758482 -3.5013086856 -3.5013086856 Force two-norm initial, final = 0.0447201 1.349e-08 Force max component initial, final = 0.0369302 3.03054e-09 Final line search alpha, max atom move = 0.5 1.51527e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040831 | 0.040831 | 0.040831 | 0.0 | 3.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.04 Other | | 0.1593 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 426135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426135 -3.4994435 -3.4994435 134.5392 -23.621203 0.79274826 426.44604 -3.4994435 0 426200 -3.4996127 -3.4996127 6.6332822 12.190643 0.024148637 7.6850551 -3.4996127 0 426300 -3.4996133 -3.4996133 0.11322443 0.52435643 -0.54289689 0.35821375 -3.4996133 0 426400 -3.4996133 -3.4996133 0.026708204 0.065674637 -0.011169096 0.025619072 -3.4996133 0 426500 -3.4996133 -3.4996133 0.00066320458 0.0017909779 0.0032520949 -0.0030534591 -3.4996133 0 426600 -3.4996133 -3.4996133 8.8133083e-05 0.00014579517 0.00015875142 -4.0147336e-05 -3.4996133 0 426700 -3.4996133 -3.4996133 1.9859464e-05 2.2873707e-05 2.3775351e-05 1.2929335e-05 -3.4996133 0 426758 -3.4996133 -3.4996133 2.4698255e-07 1.377194e-06 2.5585274e-07 -8.9209912e-07 -3.4996133 0 Loop time of 1.64379 on 1 procs for 623 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 = -3.4994435369 -3.49961327761 -3.49961327761 Force two-norm initial, final = 0.0380231 1.28638e-10 Force max component initial, final = 0.0314794 1.01712e-10 Final line search alpha, max atom move = 1 1.01712e-10 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2959 | 1.2959 | 1.2959 | 0.0 | 78.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12112 | 0.12112 | 0.12112 | 0.0 | 7.37 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.2257 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 426758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426758 -3.4980973 -3.4980973 110.16916 -25.011051 1.8550463 353.66348 -3.4980973 0 426800 -3.4982141 -3.4982141 6.1361728 7.4709329 -10.637971 21.575556 -3.4982141 0 426900 -3.4982154 -3.4982154 0.041200227 -0.070174027 0.030685162 0.16308955 -3.4982154 0 427000 -3.4982154 -3.4982154 0.00050357357 -0.001175448 0.0023378262 0.0003483425 -3.4982154 0 427100 -3.4982154 -3.4982154 -7.3046027e-07 2.6470206e-06 1.2940912e-05 -1.7779313e-05 -3.4982154 0 427113 -3.4982154 -3.4982154 7.3716282e-08 -5.9853324e-07 1.4515053e-07 6.7453156e-07 -3.4982154 0 Loop time of 0.930108 on 1 procs for 355 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49809729844 -3.49821542624 -3.49821542624 Force two-norm initial, final = 0.0314705 7.97176e-10 Force max component initial, final = 0.0261184 1.73803e-10 Final line search alpha, max atom move = 0.5 8.69017e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75301 | 0.75301 | 0.75301 | 0.0 | 80.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04614 | 0.04614 | 0.04614 | 0.0 | 4.96 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Other | | 0.1304 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 427113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427113 -3.4970237 -3.4970237 87.730511 -22.300048 2.3883762 283.10321 -3.4970237 0 427200 -3.4971004 -3.4971004 -0.05528151 0.39377605 -0.11783155 -0.44178903 -3.4971004 0 427300 -3.4971004 -3.4971004 -0.011334926 -0.0064765332 -0.015291652 -0.012236592 -3.4971004 0 427400 -3.4971004 -3.4971004 -9.122072e-05 -0.00034460267 -0.00018705885 0.00025799936 -3.4971004 0 427443 -3.4971004 -3.4971004 -0.00010317437 -0.00012973982 -4.0811732e-05 -0.00013897156 -3.4971004 0 Loop time of 0.911893 on 1 procs for 330 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49702374686 -3.49710042466 -3.49710042466 Force two-norm initial, final = 0.0251425 1.92621e-08 Force max component initial, final = 0.0209154 1.02671e-08 Final line search alpha, max atom move = 1 1.02671e-08 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78855 | 0.78855 | 0.78855 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038345 | 0.038345 | 0.038345 | 0.0 | 4.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.08451 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 427443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427443 -3.4962085 -3.4962085 65.757258 -17.814781 0.24771953 214.83884 -3.4962085 0 427500 -3.4962532 -3.4962532 1.4349041 1.2701811 0.29045093 2.7440802 -3.4962532 0 427600 -3.4962534 -3.4962534 0.051620514 -0.10541274 0.072214349 0.18805993 -3.4962534 0 427700 -3.4962534 -3.4962534 0.013898124 0.0075160132 0.025070752 0.0091076081 -3.4962534 0 427799 -3.4962534 -3.4962534 -4.0456924e-07 9.5859429e-06 4.5837458e-06 -1.5383396e-05 -3.4962534 0 Loop time of 0.829173 on 1 procs for 356 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4962085092 -3.4962533907 -3.4962533907 Force two-norm initial, final = 0.0190486 3.43207e-08 Force max component initial, final = 0.015877 6.99458e-09 Final line search alpha, max atom move = 0.5 3.49729e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69476 | 0.69476 | 0.69476 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 3.65 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.1036 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 427799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427799 -3.4956401 -3.4956401 44.531595 -14.672732 0.71242466 147.55509 -3.4956401 0 427800 -3.4956422 -3.4956422 -53.898679 -41.871634 -41.054318 -78.770086 -3.4956422 0 427900 -3.4956619 -3.4956619 -0.49551198 -0.34198524 -0.104953 -1.0395977 -3.4956619 0 428000 -3.4956619 -3.4956619 0.079989726 0.056162485 0.066157795 0.1176489 -3.4956619 0 428100 -3.4956619 -3.4956619 -0.011463179 -0.0064518953 -0.016824354 -0.011113287 -3.4956619 0 428200 -3.4956619 -3.4956619 0.0014404582 -0.00057078574 0.0026118954 0.002280265 -3.4956619 0 428234 -3.4956619 -3.4956619 0.00036279 0.00061400624 0.0003174421 0.00015692166 -3.4956619 0 Loop time of 1.4295 on 1 procs for 435 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49564011468 -3.49566192524 -3.49566192524 Force two-norm initial, final = 0.0131214 5.32651e-08 Force max component initial, final = 0.0109073 4.53957e-08 Final line search alpha, max atom move = 1 4.53957e-08 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 77.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051536 | 0.051536 | 0.051536 | 0.0 | 3.61 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.04 Other | | 0.2756 | | | 19.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 428234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428234 -3.4953106 -3.4953106 25.036992 -8.6288019 -0.71781157 84.457589 -3.4953106 0 428300 -3.495318 -3.495318 -0.33084158 -1.1652537 0.066498834 0.10623009 -3.495318 0 428400 -3.495318 -3.495318 -0.001308632 0.0004286147 -0.0014552053 -0.0028993055 -3.495318 0 428500 -3.495318 -3.495318 -1.0444222e-05 -8.8213409e-06 -2.2346317e-05 -1.6500788e-07 -3.495318 0 428600 -3.495318 -3.495318 1.2397469e-07 -2.8726352e-07 3.9476399e-07 2.6442359e-07 -3.495318 0 428648 -3.495318 -3.495318 -1.3606676e-09 -1.7367629e-09 -3.7462096e-09 1.4009697e-09 -3.495318 0 Loop time of 1.31015 on 1 procs for 414 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49531060187 -3.49531796188 -3.49531796188 Force two-norm initial, final = 0.00752613 1.041e-12 Force max component initial, final = 0.00624416 2.76991e-13 Final line search alpha, max atom move = 0.5 1.38495e-13 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066104 | 0.066104 | 0.066104 | 0.0 | 5.05 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.05 Other | | 0.1561 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 428648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428648 -3.4952153 -3.4952153 9.3894248 1.0366719 0.35026968 26.781333 -3.4952153 0 428700 -3.495216 -3.495216 -0.32174156 -0.92884114 -1.4580043 1.4216207 -3.495216 0 428800 -3.495216 -3.495216 0.011326117 0.0078059717 -0.0048707847 0.031043164 -3.495216 0 428900 -3.495216 -3.495216 0.00014653565 0.00014766336 0.00016712723 0.00012481637 -3.495216 0 428909 -3.495216 -3.495216 6.8489313e-05 -3.1740236e-05 6.7276771e-05 0.0001699314 -3.495216 0 Loop time of 0.748472 on 1 procs for 261 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4952153169 -3.49521602107 -3.49521602107 Force two-norm initial, final = 0.00234173 1.49736e-08 Force max component initial, final = 0.0019802 1.25647e-08 Final line search alpha, max atom move = 1 1.25647e-08 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61614 | 0.61614 | 0.61614 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 5.18 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.05 Other | | 0.09314 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 428909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428909 -3.4953509 -3.4953509 -9.8747119 3.2650605 -0.0059740578 -32.883222 -3.4953509 0 429000 -3.4953521 -3.4953521 0.027550744 0.088616988 -0.162737 0.15677224 -3.4953521 0 429100 -3.4953521 -3.4953521 5.7280811e-05 5.1464769e-05 5.2431621e-05 6.7946045e-05 -3.4953521 0 429200 -3.4953521 -3.4953521 4.3267351e-07 -9.3968726e-07 2.8903925e-06 -6.5268465e-07 -3.4953521 0 429264 -3.4953521 -3.4953521 -2.0731757e-10 -8.7976272e-11 -2.136096e-09 1.6021196e-09 -3.4953521 0 Loop time of 1.02212 on 1 procs for 355 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49535089933 -3.49535205739 -3.49535205739 Force two-norm initial, final = 0.00292293 7.02677e-13 Force max component initial, final = 0.00243146 1.57942e-13 Final line search alpha, max atom move = 0.5 7.89709e-14 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86604 | 0.86604 | 0.86604 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 2.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.04 Other | | 0.1281 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 429264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429264 -3.4957203 -3.4957203 -26.867614 8.7929477 0.097115414 -89.492906 -3.4957203 0 429300 -3.4957288 -3.4957288 -1.0136918 -4.3340005 0.90731493 0.38561022 -3.4957288 0 429400 -3.495729 -3.495729 0.0057887887 0.011702604 -0.003487803 0.0091515655 -3.495729 0 429438 -3.495729 -3.495729 0.00021615925 -0.0017177071 0.0014575429 0.00090864192 -3.495729 0 Loop time of 0.339884 on 1 procs for 174 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 = -3.49572029334 -3.49572895745 -3.49572895745 Force two-norm initial, final = 0.00795457 1.86304e-07 Force max component initial, final = 0.00661703 1.26991e-07 Final line search alpha, max atom move = 1 1.26991e-07 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28514 | 0.28514 | 0.28514 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 4.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.07 Other | | 0.04015 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 429438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429438 -3.4963301 -3.4963301 -46.772181 10.581456 -2.8984436 -147.99955 -3.4963301 0 429500 -3.4963538 -3.4963538 0.061927884 0.49146885 -0.078352157 -0.22733304 -3.4963538 0 429600 -3.4963538 -3.4963538 0.061401388 -0.0090419859 0.086325041 0.10692111 -3.4963538 0 429700 -3.4963538 -3.4963538 0.00034937691 0.00027819957 0.00061436449 0.00015556667 -3.4963538 0 429796 -3.4963538 -3.4963538 8.0319639e-08 7.7343695e-09 1.4906745e-07 8.4157094e-08 -3.4963538 0 Loop time of 0.724311 on 1 procs for 358 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49633011309 -3.49635380566 -3.49635380566 Force two-norm initial, final = 0.013084 1.04235e-10 Force max component initial, final = 0.0109418 2.78529e-11 Final line search alpha, max atom move = 0.5 1.39265e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60594 | 0.60594 | 0.60594 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 3.86 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.08988 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 429796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429796 -3.4971897 -3.4971897 -61.646122 17.051182 -0.50026831 -201.48928 -3.4971897 0 429800 -3.4972201 -3.4972201 25.537418 6.2389693 25.247314 45.125971 -3.4972201 0 429900 -3.497235 -3.497235 0.37209824 -1.1719891 0.40807491 1.880209 -3.497235 0 430000 -3.497235 -3.497235 0.0003904413 -0.0006797005 0.0016140026 0.00023702181 -3.497235 0 430100 -3.497235 -3.497235 3.9014186e-06 6.8951231e-07 9.9774111e-06 1.0373324e-06 -3.497235 0 430200 -3.497235 -3.497235 -3.7184666e-07 -9.2387302e-07 -1.1867095e-07 -7.299602e-08 -3.497235 0 430300 -3.497235 -3.497235 -2.5500729e-09 -7.1481657e-09 8.3588486e-09 -8.8609017e-09 -3.497235 0 430327 -3.497235 -3.497235 -1.9069036e-10 1.1448781e-09 -1.0579639e-10 -1.6111528e-09 -3.497235 0 Loop time of 1.22559 on 1 procs for 531 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 = -3.49718966742 -3.49723500423 -3.49723500423 Force two-norm initial, final = 0.0178918 2.26028e-13 Force max component initial, final = 0.0148936 1.19092e-13 Final line search alpha, max atom move = 1 1.19092e-13 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9768 | 0.9768 | 0.9768 | 0.0 | 79.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041152 | 0.041152 | 0.041152 | 0.0 | 3.36 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.2068 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 430327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430327 -3.4983112 -3.4983112 -80.073932 18.717651 -1.6423494 -257.2971 -3.4983112 0 430400 -3.4983864 -3.4983864 0.89082759 0.50205565 -0.18513089 2.355558 -3.4983864 0 430500 -3.4983865 -3.4983865 0.1651334 0.14860415 0.061164951 0.28563109 -3.4983865 0 430600 -3.4983865 -3.4983865 0.002263724 0.0028186551 0.0032452035 0.00072731335 -3.4983865 0 430652 -3.4983865 -3.4983865 -3.8454933e-05 -8.9624642e-05 -0.00011094522 8.5205063e-05 -3.4983865 0 Loop time of 1.0228 on 1 procs for 325 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49831123176 -3.49838654254 -3.49838654254 Force two-norm initial, final = 0.0228374 2.4705e-08 Force max component initial, final = 0.019014 8.1964e-09 Final line search alpha, max atom move = 1 8.1964e-09 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77286 | 0.77286 | 0.77286 | 0.0 | 75.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097316 | 0.097316 | 0.097316 | 0.0 | 9.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.04 Other | | 0.1521 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 430652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430652 -3.4997098 -3.4997098 -98.255746 19.295739 -1.327293 -312.73568 -3.4997098 0 430700 -3.4998221 -3.4998221 11.113684 10.768034 14.631443 7.9415744 -3.4998221 0 430800 -3.4998225 -3.4998225 -0.025047983 0.12358039 0.017675859 -0.2164002 -3.4998225 0 430900 -3.4998225 -3.4998225 -0.00082690137 -0.0013847508 -0.00073772429 -0.00035822904 -3.4998225 0 431000 -3.4998225 -3.4998225 2.5678598e-07 -1.3914728e-07 -7.1834422e-06 8.0929474e-06 -3.4998225 0 431007 -3.4998225 -3.4998225 -2.6557502e-09 -7.0387808e-07 2.4956954e-07 4.4634129e-07 -3.4998225 0 Loop time of 1.07932 on 1 procs for 355 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4997098225 -3.49982250161 -3.49982250161 Force two-norm initial, final = 0.0277667 2.93832e-10 Force max component initial, final = 0.0231034 6.56913e-11 Final line search alpha, max atom move = 0.5 3.28457e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92854 | 0.92854 | 0.92854 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 4.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.04 Other | | 0.1044 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 431007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431007 -3.5014002 -3.5014002 -116.1065 18.60809 -0.72500705 -366.20259 -3.5014002 0 431100 -3.5015575 -3.5015575 0.28692602 -1.3217768 -0.0094171686 2.191972 -3.5015575 0 431200 -3.5015577 -3.5015577 -0.018127236 -0.14651777 -0.202062 0.29419807 -3.5015577 0 431300 -3.5015577 -3.5015577 0.010436972 0.028291955 0.010937946 -0.0079189837 -3.5015577 0 431397 -3.5015577 -3.5015577 -2.0985831e-05 -1.8964909e-06 -4.120388e-05 -1.9857122e-05 -3.5015577 0 Loop time of 0.9572 on 1 procs for 390 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50140015399 -3.50155770689 -3.50155770689 Force two-norm initial, final = 0.0325652 8.31484e-09 Force max component initial, final = 0.0270427 3.04151e-09 Final line search alpha, max atom move = 0.5 1.52076e-09 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80977 | 0.80977 | 0.80977 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033222 | 0.033222 | 0.033222 | 0.0 | 3.47 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.05 Other | | 0.1136 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 431397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431397 -3.5033953 -3.5033953 -133.35828 15.823017 0.23147544 -416.12934 -3.5033953 0 431400 -3.5035108 -3.5035108 -169.50508 -372.87235 -320.34851 184.70561 -3.5035108 0 431500 -3.5036039 -3.5036039 -0.44188072 -0.29779565 -0.50010296 -0.52774356 -3.5036039 0 431600 -3.5036039 -3.5036039 0.0024600825 0.00075339056 0.0035216057 0.0031052513 -3.5036039 0 431700 -3.5036039 -3.5036039 -2.4432742e-06 3.8389243e-07 -3.1673587e-06 -4.5463562e-06 -3.5036039 0 431754 -3.5036039 -3.5036039 5.6032615e-09 3.6045052e-09 1.3002462e-08 2.0281747e-10 -3.5036039 0 Loop time of 1.51256 on 1 procs for 357 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50339527891 -3.50360388878 -3.50360388878 Force two-norm initial, final = 0.037116 7.97157e-12 Force max component initial, final = 0.0307156 1.97482e-12 Final line search alpha, max atom move = 0.5 9.87412e-13 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048365 | 0.048365 | 0.048365 | 0.0 | 3.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.04 Other | | 0.2101 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 431754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431754 -3.5056974 -3.5056974 -153.1687 5.9709517 1.1012083 -466.57825 -3.5056974 0 431800 -3.5059579 -3.5059579 -27.331365 -38.0164 -28.470003 -15.507693 -3.5059579 0 431900 -3.5059623 -3.5059623 -0.43111676 -0.59851826 -0.067707915 -0.62712412 -3.5059623 0 432000 -3.5059623 -3.5059623 0.033138326 0.038150065 0.024047261 0.037217652 -3.5059623 0 432100 -3.5059623 -3.5059623 -0.00079108983 -0.0014314535 -0.00097581853 3.4002529e-05 -3.5059623 0 432200 -3.5059623 -3.5059623 -1.6452868e-06 -2.0469874e-06 -1.4238718e-06 -1.4650012e-06 -3.5059623 0 432300 -3.5059623 -3.5059623 -3.1005427e-08 -8.4997741e-08 -1.7002878e-08 8.9843392e-09 -3.5059623 0 432400 -3.5059623 -3.5059623 -2.4749297e-09 -4.59611e-09 -2.2562273e-09 -5.7245173e-10 -3.5059623 0 432408 -3.5059623 -3.5059623 -9.9495808e-11 3.8779965e-10 -1.4345137e-10 -5.428357e-10 -3.5059623 0 Loop time of 2.03382 on 1 procs for 654 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50569742843 -3.50596226645 -3.50596226645 Force two-norm initial, final = 0.0416211 9.60766e-14 Force max component initial, final = 0.0344215 4.00483e-14 Final line search alpha, max atom move = 1 4.00483e-14 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7072 | 1.7072 | 1.7072 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08034 | 0.08034 | 0.08034 | 0.0 | 3.95 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.2451 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 432408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432408 -3.5082899 -3.5082899 -165.44959 -3.1545223 5.7070167 -498.90126 -3.5082899 0 432500 -3.508604 -3.508604 -2.0782429 -2.8965531 0.66575229 -4.0039278 -3.508604 0 432600 -3.5086043 -3.5086043 -0.46772607 -0.90328252 -0.97144185 0.47154615 -3.5086043 0 432700 -3.5086043 -3.5086043 -0.023729102 0.0054196425 -0.02670621 -0.04990074 -3.5086043 0 432770 -3.5086043 -3.5086043 -0.0011436223 -0.0012036771 -0.00071022443 -0.0015169652 -3.5086043 0 Loop time of 0.826599 on 1 procs for 362 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50828987342 -3.50860427927 -3.50860427927 Force two-norm initial, final = 0.0448187 2.68083e-07 Force max component initial, final = 0.0367848 1.11853e-07 Final line search alpha, max atom move = 0.5 5.59266e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66309 | 0.66309 | 0.66309 | 0.0 | 80.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058953 | 0.058953 | 0.058953 | 0.0 | 7.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.05 Other | | 0.104 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 432770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432770 -3.5111066 -3.5111066 -176.21347 -20.116026 11.724813 -520.24918 -3.5111066 0 432800 -3.511443 -3.511443 36.740201 84.929329 -11.228057 36.519331 -3.511443 0 432900 -3.5114576 -3.5114576 -1.5174331 -2.7535394 -4.1279978 2.3292379 -3.5114576 0 433000 -3.5114577 -3.5114577 -0.28910987 -0.60480771 -0.28051339 0.017991487 -3.5114577 0 433100 -3.5114577 -3.5114577 -0.030083094 -0.064014932 -0.025785609 -0.00044873894 -3.5114577 0 433200 -3.5114577 -3.5114577 -2.4003071e-05 -3.9796813e-05 -3.9942185e-05 7.7297836e-06 -3.5114577 0 433300 -3.5114577 -3.5114577 -2.331645e-08 -5.1914727e-08 -2.0313801e-08 2.2791781e-09 -3.5114577 0 433325 -3.5114577 -3.5114577 -6.3116029e-11 -5.7692348e-10 -1.9815683e-10 5.8573222e-10 -3.5114577 0 Loop time of 1.44252 on 1 procs for 555 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 = -3.51110660633 -3.51145774265 -3.51145774265 Force two-norm initial, final = 0.0469822 1.42674e-13 Force max component initial, final = 0.0383354 4.55531e-14 Final line search alpha, max atom move = 1 4.55531e-14 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048919 | 0.048919 | 0.048919 | 0.0 | 3.39 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1808 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 433325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433325 -3.5140238 -3.5140238 -177.46445 -40.088889 23.330778 -515.63523 -3.5140238 0 433400 -3.5143742 -3.5143742 1.859347 9.0390959 -0.24509732 -3.2159575 -3.5143742 0 433500 -3.5143744 -3.5143744 -0.12096803 -0.34696769 -0.0011572155 -0.014779178 -3.5143744 0 433600 -3.5143744 -3.5143744 0.0022571339 0.004873071 -0.0041024369 0.0060007677 -3.5143744 0 433687 -3.5143744 -3.5143744 1.053251e-06 -1.8965669e-05 5.3362536e-06 1.6789169e-05 -3.5143744 0 Loop time of 1.05738 on 1 procs for 362 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51402375239 -3.51437444967 -3.51437444967 Force two-norm initial, final = 0.046919 1.33732e-08 Force max component initial, final = 0.0379713 3.32047e-09 Final line search alpha, max atom move = 0.5 1.66024e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89478 | 0.89478 | 0.89478 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047011 | 0.047011 | 0.047011 | 0.0 | 4.45 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.04 Other | | 0.1151 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 433687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433687 -3.5168064 -3.5168064 -167.38431 -66.290593 38.884201 -474.74652 -3.5168064 0 433700 -3.517064 -3.517064 56.365622 125.81728 46.001869 -2.7222855 -3.517064 0 433800 -3.5171074 -3.5171074 -1.1514219 -3.4239505 1.5800226 -1.6103378 -3.5171074 0 433900 -3.5171075 -3.5171075 -0.20431125 -0.17958517 -0.14684612 -0.28650247 -3.5171075 0 434000 -3.5171075 -3.5171075 -0.0045662611 0.0089871951 -0.013654901 -0.0090310774 -3.5171075 0 434100 -3.5171075 -3.5171075 2.0821352e-05 0.00029812004 0.00045186858 -0.00068752456 -3.5171075 0 434200 -3.5171075 -3.5171075 1.68908e-06 2.9535636e-06 -5.8858273e-08 2.1725348e-06 -3.5171075 0 434230 -3.5171075 -3.5171075 1.0356064e-08 -1.2142632e-07 6.6116775e-08 8.6377733e-08 -3.5171075 0 Loop time of 1.48012 on 1 procs for 543 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 = -3.51680644862 -3.51710754568 -3.51710754568 Force two-norm initial, final = 0.0436501 2.58895e-11 Force max component initial, final = 0.0349392 8.93092e-12 Final line search alpha, max atom move = 1 8.93092e-12 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064568 | 0.064568 | 0.064568 | 0.0 | 4.36 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.2249 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 434230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434230 -3.5191349 -3.5191349 -137.60592 -92.65982 62.312455 -382.47039 -3.5191349 0 434300 -3.5193307 -3.5193307 -1.2306286 -0.11616708 -1.0295854 -2.5461333 -3.5193307 0 434400 -3.5193308 -3.5193308 -0.0060868472 -0.02379236 -0.052115219 0.057647038 -3.5193308 0 434500 -3.5193308 -3.5193308 -6.9996051e-05 0.00042447643 0.00029640814 -0.00093087272 -3.5193308 0 434600 -3.5193308 -3.5193308 -2.3842083e-07 -2.5137701e-07 -2.4752533e-07 -2.1636015e-07 -3.5193308 0 434662 -3.5193308 -3.5193308 2.2215672e-07 3.2532214e-07 3.7573883e-07 -3.4590797e-08 -3.5193308 0 Loop time of 1.18631 on 1 procs for 432 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51913494487 -3.51933083549 -3.51933083549 Force two-norm initial, final = 0.0360417 3.71579e-11 Force max component initial, final = 0.0281328 2.76226e-11 Final line search alpha, max atom move = 1 2.76226e-11 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99531 | 0.99531 | 0.99531 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 2.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.04 Other | | 0.1559 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 434662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434662 -3.520655 -3.520655 -94.12218 -121.44281 87.680956 -248.60469 -3.520655 0 434700 -3.5207339 -3.5207339 8.4330172 12.601879 3.8619949 8.8351781 -3.5207339 0 434800 -3.520735 -3.520735 0.13430707 -0.034916361 0.057796296 0.38004128 -3.520735 0 434900 -3.520735 -3.520735 3.0156396e-05 -0.0027461599 0.0023389041 0.00049772501 -3.520735 0 435000 -3.520735 -3.520735 -4.4672657e-05 -1.2738752e-05 -4.0328351e-05 -8.0950869e-05 -3.520735 0 435100 -3.520735 -3.520735 -2.0648847e-07 2.2029329e-08 -6.8055673e-07 3.9062003e-08 -3.520735 0 435200 -3.520735 -3.520735 2.6313788e-09 2.7343689e-09 9.6543455e-09 -4.4945779e-09 -3.520735 0 435243 -3.520735 -3.520735 3.0759118e-10 1.4849948e-09 -4.0001616e-10 -1.6220507e-10 -3.520735 0 Loop time of 1.18291 on 1 procs for 581 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5206549607 -3.52073502604 -3.52073502604 Force two-norm initial, final = 0.0252735 1.32254e-13 Force max component initial, final = 0.0182786 1.0917e-13 Final line search alpha, max atom move = 1 1.0917e-13 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99798 | 0.99798 | 0.99798 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04574 | 0.04574 | 0.04574 | 0.0 | 3.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1383 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 435243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435243 -3.521169 -3.521169 -29.696871 -126.3254 114.44271 -77.207932 -3.521169 0 435300 -3.5211786 -3.5211786 -0.04510133 -0.0012659717 -0.18070863 0.046670616 -3.5211786 0 435400 -3.5211786 -3.5211786 -0.0028844582 0.0019119562 0.0003203266 -0.010885657 -3.5211786 0 435500 -3.5211786 -3.5211786 9.7741854e-06 3.9685782e-05 2.587706e-05 -3.6240286e-05 -3.5211786 0 435600 -3.5211786 -3.5211786 -2.5499566e-07 -3.1693565e-07 -1.8060873e-07 -2.6744261e-07 -3.5211786 0 435620 -3.5211786 -3.5211786 3.5022256e-08 -3.4013479e-08 -9.9550811e-08 2.3863106e-07 -3.5211786 0 Loop time of 0.716039 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 = -3.5211689847 -3.52117862215 -3.52117862215 Force two-norm initial, final = 0.0144182 1.93461e-11 Force max component initial, final = 0.00928557 1.7541e-11 Final line search alpha, max atom move = 1 1.7541e-11 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6022 | 0.6022 | 0.6022 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029889 | 0.029889 | 0.029889 | 0.0 | 4.17 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.08335 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 435620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435620 -3.520762 -3.520762 27.432812 -124.27189 130.62953 75.940796 -3.520762 0 435700 -3.5207713 -3.5207713 0.09291513 0.20872815 0.29537391 -0.22535667 -3.5207713 0 435800 -3.5207713 -3.5207713 0.0025506296 -0.09278972 0.01478986 0.085651748 -3.5207713 0 435900 -3.5207713 -3.5207713 -0.00032821222 -0.00015485084 -7.0796978e-05 -0.00075898884 -3.5207713 0 435975 -3.5207713 -3.5207713 -1.698671e-07 -8.5875933e-06 1.5998561e-05 -7.9205689e-06 -3.5207713 0 Loop time of 1.47065 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52076200628 -3.52077131251 -3.52077131251 Force two-norm initial, final = 0.0149979 4.21599e-09 Force max component initial, final = 0.00960118 1.17569e-09 Final line search alpha, max atom move = 0.5 5.87843e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2319 | 1.2319 | 1.2319 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04669 | 0.04669 | 0.04669 | 0.0 | 3.17 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.04 Other | | 0.1914 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 435975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435975 -3.5197588 -3.5197588 70.733039 -110.30802 137.01157 185.49556 -3.5197588 0 436000 -3.5197988 -3.5197988 1.8940491 -7.7475951 22.687967 -9.2582244 -3.5197988 0 436100 -3.5198002 -3.5198002 -0.97959615 -1.1697738 -0.9436407 -0.82537392 -3.5198002 0 436200 -3.5198002 -3.5198002 -0.03819017 -0.039514663 -0.01899797 -0.056057877 -3.5198002 0 436300 -3.5198002 -3.5198002 -0.00044412753 -0.00013932351 -0.00052435595 -0.00066870312 -3.5198002 0 436331 -3.5198002 -3.5198002 -3.0469154e-08 -2.8641756e-06 2.6161412e-06 1.5662698e-07 -3.5198002 0 Loop time of 0.977538 on 1 procs for 356 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51975878969 -3.5198002064 -3.5198002064 Force two-norm initial, final = 0.0214148 8.67882e-09 Force max component initial, final = 0.0136348 1.67473e-09 Final line search alpha, max atom move = 0.5 8.37365e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80709 | 0.80709 | 0.80709 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061863 | 0.061863 | 0.061863 | 0.0 | 6.33 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.05 Other | | 0.108 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 436331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436331 -3.5185122 -3.5185122 90.865512 -91.684632 125.26836 239.01281 -3.5185122 0 436400 -3.5185772 -3.5185772 2.0116164 3.1517917 4.0673216 -1.1842642 -3.5185772 0 436500 -3.5185772 -3.5185772 0.15434353 0.17010767 0.12961211 0.16331082 -3.5185772 0 436600 -3.5185772 -3.5185772 0.00015225558 0.00023593297 0.00020311649 1.7717275e-05 -3.5185772 0 436687 -3.5185772 -3.5185772 -4.7381545e-08 -2.9015255e-07 3.0881578e-07 -1.6080787e-07 -3.5185772 0 Loop time of 1.2112 on 1 procs for 356 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51851222398 -3.51857723404 -3.51857723404 Force two-norm initial, final = 0.0247038 5.35164e-09 Force max component initial, final = 0.0175717 1.24429e-09 Final line search alpha, max atom move = 0.5 6.22143e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059574 | 0.059574 | 0.059574 | 0.0 | 4.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.04 Other | | 0.1214 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 436687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436687 -3.5172743 -3.5172743 90.461166 -77.497695 105.95993 242.92127 -3.5172743 0 436700 -3.5173328 -3.5173328 -31.446492 -18.722892 -50.661031 -24.955555 -3.5173328 0 436800 -3.51734 -3.51734 -0.066579934 -0.24203497 0.084266044 -0.041970875 -3.51734 0 436900 -3.51734 -3.51734 -0.00031011983 -0.00024093823 -0.00045979094 -0.00022963031 -3.51734 0 436954 -3.51734 -3.51734 -7.0080277e-05 -0.00015393251 5.0897516e-06 -6.1398074e-05 -3.51734 0 Loop time of 0.765156 on 1 procs for 267 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 = -3.5172743298 -3.51733999466 -3.51733999466 Force two-norm initial, final = 0.0242493 1.26361e-08 Force max component initial, final = 0.0178633 1.13237e-08 Final line search alpha, max atom move = 1 1.13237e-08 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.586 | 0.586 | 0.586 | 0.0 | 76.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.05 Other | | 0.1545 | | | 20.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 436954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436954 -3.5161918 -3.5161918 81.067202 -58.752917 86.87098 215.08354 -3.5161918 0 437000 -3.516243 -3.516243 6.9516424 11.184593 2.6312349 7.0390992 -3.516243 0 437100 -3.5162434 -3.5162434 0.05473586 0.093161367 0.061475687 0.0095705252 -3.5162434 0 437200 -3.5162434 -3.5162434 0.0011549131 0.00080069312 0.00029023375 0.0023738125 -3.5162434 0 437300 -3.5162434 -3.5162434 7.1379997e-05 8.4724928e-05 -5.0460616e-05 0.00017987568 -3.5162434 0 437309 -3.5162434 -3.5162434 6.2717419e-08 -3.7884783e-06 9.0988658e-06 -5.1222352e-06 -3.5162434 0 Loop time of 0.793688 on 1 procs for 355 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51619175183 -3.51624342152 -3.51624342152 Force two-norm initial, final = 0.0211531 3.94618e-09 Force max component initial, final = 0.01582 7.32144e-10 Final line search alpha, max atom move = 0.5 3.66072e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64395 | 0.64395 | 0.64395 | 0.0 | 81.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 3.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.1179 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 437309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437309 -3.5153441 -3.5153441 62.481572 -43.578824 62.674317 168.34922 -3.5153441 0 437400 -3.5153762 -3.5153762 -0.91850997 -0.80103981 -1.3200149 -0.63447517 -3.5153762 0 437500 -3.5153762 -3.5153762 -0.00067646328 0.010631581 0.0020909018 -0.014751873 -3.5153762 0 437600 -3.5153762 -3.5153762 0.00018769838 0.00021474759 0.00019127371 0.00015707384 -3.5153762 0 437664 -3.5153762 -3.5153762 -1.3689924e-08 -8.5976608e-07 1.4061732e-06 -5.8747692e-07 -3.5153762 0 Loop time of 1.21444 on 1 procs for 355 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51534413905 -3.51537620822 -3.51537620822 Force two-norm initial, final = 0.0164215 2.70567e-10 Force max component initial, final = 0.0123852 1.03465e-10 Final line search alpha, max atom move = 0.5 5.17324e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 2.61 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.04 Other | | 0.1317 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 437664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437664 -3.5147738 -3.5147738 42.979325 -26.695306 40.957363 114.67592 -3.5147738 0 437700 -3.5147886 -3.5147886 -8.6121399 -3.8509436 -10.465881 -11.519595 -3.5147886 0 437800 -3.5147887 -3.5147887 -0.22563655 -0.21337809 -0.33521051 -0.12832105 -3.5147887 0 437900 -3.5147887 -3.5147887 0.0016419825 -0.0059828814 0.0041938546 0.0067149742 -3.5147887 0 438000 -3.5147887 -3.5147887 0.00090885307 0.00090386253 0.00063822328 0.0011844734 -3.5147887 0 438100 -3.5147887 -3.5147887 -2.2280054e-05 -9.5076215e-05 2.6655754e-05 1.5802993e-06 -3.5147887 0 438200 -3.5147887 -3.5147887 -9.8760172e-08 -1.0871863e-07 -5.9084588e-08 -1.284773e-07 -3.5147887 0 438268 -3.5147887 -3.5147887 -3.1694865e-09 1.0087607e-08 -8.8531544e-09 -1.0742912e-08 -3.5147887 0 Loop time of 1.5777 on 1 procs for 604 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51477377019 -3.51478868453 -3.51478868453 Force two-norm initial, final = 0.0110749 1.37077e-12 Force max component initial, final = 0.00843802 7.90468e-13 Final line search alpha, max atom move = 1 7.90468e-13 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3381 | 1.3381 | 1.3381 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064125 | 0.064125 | 0.064125 | 0.0 | 4.06 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.05 Other | | 0.1745 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 438268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438268 -3.5145033 -3.5145033 20.692131 -14.258841 20.338138 55.997097 -3.5145033 0 438300 -3.5145068 -3.5145068 1.0508436 1.4399534 0.34518145 1.3673958 -3.5145068 0 438400 -3.5145068 -3.5145068 -0.0023726573 -0.018764745 0.0032150097 0.0084317637 -3.5145068 0 438500 -3.5145068 -3.5145068 -4.1540845e-05 -3.7779507e-05 -4.5507007e-05 -4.1336019e-05 -3.5145068 0 438532 -3.5145068 -3.5145068 4.341518e-07 -1.5347379e-06 5.4103796e-07 2.2961553e-06 -3.5145068 0 Loop time of 0.506502 on 1 procs for 264 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5145032741 -3.51450680706 -3.51450680706 Force two-norm initial, final = 0.00541137 3.16318e-10 Force max component initial, final = 0.00412085 1.68974e-10 Final line search alpha, max atom move = 1 1.68974e-10 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42514 | 0.42514 | 0.42514 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 4.20 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.07 Other | | 0.05965 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 438532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438532 -3.5145363 -3.5145363 -2.5599728 -0.28306069 -2.0230871 -5.3737708 -3.5145363 0 438600 -3.5145363 -3.5145363 -0.024236077 -0.056210301 -0.018719131 0.0022212029 -3.5145363 0 438700 -3.5145363 -3.5145363 -0.00020451025 -0.00049474694 -0.00025088617 0.00013210237 -3.5145363 0 438800 -3.5145363 -3.5145363 -7.5503724e-07 -9.2613188e-07 -1.225273e-06 -1.1370681e-07 -3.5145363 0 438884 -3.5145363 -3.5145363 3.3720905e-09 8.0672806e-10 4.4814649e-09 4.8280784e-09 -3.5145363 0 Loop time of 0.825543 on 1 procs for 352 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51453627695 -3.51453630499 -3.51453630499 Force two-norm initial, final = 0.00049203 5.3522e-13 Force max component initial, final = 0.000395482 3.55321e-13 Final line search alpha, max atom move = 1 3.55321e-13 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71093 | 0.71093 | 0.71093 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029954 | 0.029954 | 0.029954 | 0.0 | 3.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.08401 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 438884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438884 -3.5148728 -3.5148728 -24.487257 13.651657 -22.368059 -64.74537 -3.5148728 0 438900 -3.5148773 -3.5148773 -0.12938273 10.604763 -1.9594393 -9.0334719 -3.5148773 0 439000 -3.5148776 -3.5148776 0.0066759787 0.02914859 -0.0082870976 -0.00083355684 -3.5148776 0 439100 -3.5148776 -3.5148776 1.9543154e-05 -0.00019777845 0.0001691232 8.7284715e-05 -3.5148776 0 439200 -3.5148776 -3.5148776 3.8388601e-07 1.5018555e-06 -6.6546017e-07 3.1526272e-07 -3.5148776 0 439282 -3.5148776 -3.5148776 4.1405861e-09 6.2604693e-09 4.4142702e-09 1.7470188e-09 -3.5148776 0 Loop time of 1.45161 on 1 procs for 398 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51487283851 -3.51487760615 -3.51487760615 Force two-norm initial, final = 0.00616357 6.00243e-13 Force max component initial, final = 0.00476489 4.60694e-13 Final line search alpha, max atom move = 1 4.60694e-13 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1706 | 1.1706 | 1.1706 | 0.0 | 80.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 2.43 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.04 Other | | 0.245 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 439282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439282 -3.5155034 -3.5155034 -41.943522 32.730492 -41.598759 -116.9623 -3.5155034 0 439300 -3.5155188 -3.5155188 -5.99008 -8.8297907 -12.641389 3.5009399 -3.5155188 0 439400 -3.5155199 -3.5155199 0.25896958 0.4741714 0.34580574 -0.043068406 -3.5155199 0 439500 -3.5155199 -3.5155199 0.10475043 0.15650379 0.062538396 0.095209093 -3.5155199 0 439600 -3.5155199 -3.5155199 0.0033332549 0.0002598645 0.0046477433 0.0050921568 -3.5155199 0 439700 -3.5155199 -3.5155199 -4.7244184e-05 -0.00018354346 0.00016562159 -0.00012381068 -3.5155199 0 439800 -3.5155199 -3.5155199 -6.6892839e-06 -8.1874347e-06 -5.5806729e-06 -6.2997442e-06 -3.5155199 0 439900 -3.5155199 -3.5155199 1.851315e-08 2.9893278e-07 -4.426683e-07 1.9927497e-07 -3.5155199 0 439994 -3.5155199 -3.5155199 -1.6425273e-10 -5.7751908e-11 -1.0827872e-09 6.4778096e-10 -3.5155199 0 Loop time of 1.83628 on 1 procs for 712 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51550343556 -3.51551994556 -3.51551994556 Force two-norm initial, final = 0.0113726 6.35893e-13 Force max component initial, final = 0.00860715 1.60257e-13 Final line search alpha, max atom move = 0.5 8.01286e-14 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084666 | 0.084666 | 0.084666 | 0.0 | 4.61 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.06 Other | | 0.2239 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 439994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439994 -3.5164039 -3.5164039 -62.365895 41.475418 -61.74162 -166.83148 -3.5164039 0 440000 -3.5164281 -3.5164281 12.516439 11.449472 -55.249737 81.349582 -3.5164281 0 440100 -3.5164376 -3.5164376 -0.75857805 -0.62716022 -0.13548826 -1.5130857 -3.5164376 0 440200 -3.5164376 -3.5164376 0.0011109182 0.00096890216 0.00090292568 0.0014609267 -3.5164376 0 440300 -3.5164376 -3.5164376 -3.5930474e-05 -3.6633001e-05 -0.00011178804 4.0629621e-05 -3.5164376 0 440400 -3.5164376 -3.5164376 4.1367884e-06 2.0514769e-06 5.7961741e-06 4.5627143e-06 -3.5164376 0 440500 -3.5164376 -3.5164376 4.5271029e-09 5.9002944e-09 -3.4815883e-10 8.0291732e-09 -3.5164376 0 440536 -3.5164376 -3.5164376 2.4144561e-09 2.5119437e-09 -7.4658124e-10 5.4780058e-09 -3.5164376 0 Loop time of 1.58113 on 1 procs for 542 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 = -3.51640386327 -3.51643758405 -3.51643758405 Force two-norm initial, final = 0.0161568 4.87743e-13 Force max component initial, final = 0.0122755 4.03083e-13 Final line search alpha, max atom move = 1 4.03083e-13 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 82.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068012 | 0.068012 | 0.068012 | 0.0 | 4.30 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.05 Other | | 0.2098 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 440536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440536 -3.5175232 -3.5175232 -74.780018 57.519073 -80.106546 -201.75258 -3.5175232 0 440600 -3.5175741 -3.5175741 -1.2117827 -0.28058364 -1.1694797 -2.1852846 -3.5175741 0 440700 -3.5175743 -3.5175743 0.10152944 0.15402407 0.11659589 0.033968343 -3.5175743 0 440800 -3.5175743 -3.5175743 0.0018722959 0.0020651821 0.01059788 -0.0070461742 -3.5175743 0 440898 -3.5175743 -3.5175743 2.5285914e-07 -1.0033094e-05 -8.7459544e-05 9.8251216e-05 -3.5175743 0 Loop time of 1.08986 on 1 procs for 362 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51752324321 -3.51757426782 -3.51757426782 Force two-norm initial, final = 0.0198484 2.37615e-08 Force max component initial, final = 0.0148422 7.2283e-09 Final line search alpha, max atom move = 0.5 3.61415e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90732 | 0.90732 | 0.90732 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058719 | 0.058719 | 0.058719 | 0.0 | 5.39 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.1231 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 440898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440898 -3.5187687 -3.5187687 -83.187925 72.418839 -98.001499 -223.98111 -3.5187687 0 440900 -3.5187809 -3.5187809 -117.00133 -259.42565 -101.88942 10.311075 -3.5187809 0 441000 -3.5188313 -3.5188313 -0.88934767 -1.5797956 -1.758942 0.6706946 -3.5188313 0 441100 -3.5188313 -3.5188313 0.070092198 0.05551287 0.072854336 0.081909388 -3.5188313 0 441200 -3.5188313 -3.5188313 -0.00047070899 -0.00029963233 -0.00017421469 -0.00093827995 -3.5188313 0 441294 -3.5188313 -3.5188313 -0.00014798035 -0.00011703977 -0.0001464137 -0.00018048757 -3.5188313 0 Loop time of 1.10281 on 1 procs for 396 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51876870643 -3.51883134624 -3.51883134624 Force two-norm initial, final = 0.0223214 2.03767e-08 Force max component initial, final = 0.0164739 1.32757e-08 Final line search alpha, max atom move = 1 1.32757e-08 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93129 | 0.93129 | 0.93129 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049006 | 0.049006 | 0.049006 | 0.0 | 4.44 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.05 Other | | 0.1219 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 441294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441294 -3.5199841 -3.5199841 -79.910555 88.267987 -113.58052 -214.41913 -3.5199841 0 441300 -3.5200262 -3.5200262 -24.366325 -63.524263 -94.542406 84.967694 -3.5200262 0 441400 -3.5200426 -3.5200426 -0.20039761 -0.28078667 -0.24186983 -0.078536347 -3.5200426 0 441500 -3.5200426 -3.5200426 1.3964955e-05 0.00028096654 -0.0017085039 0.0014694322 -3.5200426 0 441540 -3.5200426 -3.5200426 0.00074310837 0.00070989283 0.0011488651 0.00037056714 -3.5200426 0 Loop time of 0.517769 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51998413471 -3.52004262121 -3.52004262121 Force two-norm initial, final = 0.0222815 1.04089e-07 Force max component initial, final = 0.0157668 8.44721e-08 Final line search alpha, max atom move = 1 8.44721e-08 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42993 | 0.42993 | 0.42993 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 4.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.08 Other | | 0.06431 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 441540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441540 -3.5209183 -3.5209183 -58.968893 106.19108 -123.90434 -159.19342 -3.5209183 0 441600 -3.5209524 -3.5209524 -10.218744 -8.3014912 -6.1424465 -16.212294 -3.5209524 0 441700 -3.5209526 -3.5209526 -0.086593043 -0.36988221 0.11124133 -0.0011382491 -3.5209526 0 441800 -3.5209526 -3.5209526 0.00017246228 0.00078302461 -0.00070089592 0.00043525816 -3.5209526 0 441896 -3.5209526 -3.5209526 -1.0644179e-07 1.7700146e-07 -4.5261752e-07 -4.3709317e-08 -3.5209526 0 Loop time of 0.929173 on 1 procs for 356 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5209183257 -3.52095259898 -3.52095259898 Force two-norm initial, final = 0.0189605 2.67964e-09 Force max component initial, final = 0.0117033 5.81958e-10 Final line search alpha, max atom move = 0.5 2.90979e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78112 | 0.78112 | 0.78112 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03189 | 0.03189 | 0.03189 | 0.0 | 3.43 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.1156 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 441896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441896 -3.5212426 -3.5212426 -18.977411 122.17678 -125.74604 -53.362974 -3.5212426 0 441900 -3.5212474 -3.5212474 13.406355 4.9342495 11.802725 23.48209 -3.5212474 0 442000 -3.5212485 -3.5212485 -0.0024866862 -0.089079622 0.25219028 -0.17057071 -3.5212485 0 442100 -3.5212485 -3.5212485 -4.360187e-05 -3.4167112e-05 -0.00012702487 3.0386372e-05 -3.5212485 0 442102 -3.5212485 -3.5212485 0.0002018935 0.00018396052 0.00020591247 0.00021580751 -3.5212485 0 Loop time of 0.712715 on 1 procs for 206 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52124263174 -3.52124854891 -3.52124854891 Force two-norm initial, final = 0.0137988 2.62956e-08 Force max component initial, final = 0.00924289 1.58631e-08 Final line search alpha, max atom move = 1 1.58631e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59372 | 0.59372 | 0.59372 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032005 | 0.032005 | 0.032005 | 0.0 | 4.49 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.04 Other | | 0.08664 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 442102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442102 -3.520645 -3.520645 40.879041 131.44143 -116.31878 107.51447 -3.520645 0 442200 -3.5206609 -3.5206609 0.35852632 0.66096676 0.12225036 0.29236185 -3.5206609 0 442300 -3.5206609 -3.5206609 0.0010595625 0.0017902905 0.00068786068 0.00070053636 -3.5206609 0 442400 -3.5206609 -3.5206609 2.0811771e-05 3.4111422e-05 2.3442658e-05 4.8812335e-06 -3.5206609 0 442500 -3.5206609 -3.5206609 5.0668609e-07 6.9575213e-07 2.9065029e-07 5.3365584e-07 -3.5206609 0 442521 -3.5206609 -3.5206609 3.4233887e-07 2.1620955e-07 4.2367252e-07 3.8713454e-07 -3.5206609 0 Loop time of 0.865186 on 1 procs for 419 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52064500218 -3.52066090619 -3.52066090619 Force two-norm initial, final = 0.0162859 4.55817e-11 Force max component initial, final = 0.00966104 3.11512e-11 Final line search alpha, max atom move = 1 3.11512e-11 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71942 | 0.71942 | 0.71942 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037044 | 0.037044 | 0.037044 | 0.0 | 4.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.1079 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 442521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442521 -3.5190092 -3.5190092 109.91293 126.98904 -96.94571 299.69547 -3.5190092 0 442600 -3.5191119 -3.5191119 2.5587308 3.5113532 4.6038365 -0.43899738 -3.5191119 0 442700 -3.5191119 -3.5191119 0.049808495 0.087564213 0.29768223 -0.23582095 -3.5191119 0 442800 -3.5191119 -3.5191119 -0.0045434267 0.0086532181 -0.0045682974 -0.017715201 -3.5191119 0 442876 -3.5191119 -3.5191119 1.5952644e-06 0.00010850689 -0.00025624291 0.00015252181 -3.5191119 0 Loop time of 0.92963 on 1 procs for 355 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51900918714 -3.51911194907 -3.51911194907 Force two-norm initial, final = 0.030066 6.29686e-08 Force max component initial, final = 0.0220301 1.8845e-08 Final line search alpha, max atom move = 0.5 9.42249e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78945 | 0.78945 | 0.78945 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04249 | 0.04249 | 0.04249 | 0.0 | 4.57 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Other | | 0.09707 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 442876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442876 -3.516534 -3.516534 174.09367 110.07676 -69.780077 481.98433 -3.516534 0 442900 -3.5167665 -3.5167665 0.77464968 -11.25184 -7.2558153 20.831604 -3.5167665 0 443000 -3.516778 -3.516778 -0.6214162 -0.3524909 1.1983811 -2.7101388 -3.516778 0 443100 -3.516778 -3.516778 0.001158153 0.0010178555 0.000425799 0.0020308046 -3.516778 0 443200 -3.516778 -3.516778 -0.00017316297 -0.00019447662 -0.00022696158 -9.8050719e-05 -3.516778 0 443238 -3.516778 -3.516778 1.1622968e-07 -2.3945473e-06 3.0966249e-07 2.4335739e-06 -3.516778 0 Loop time of 1.13286 on 1 procs for 362 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51653396105 -3.51677801416 -3.51677801416 Force two-norm initial, final = 0.045286 3.93222e-10 Force max component initial, final = 0.0354397 1.78917e-10 Final line search alpha, max atom move = 0.5 8.94584e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92739 | 0.92739 | 0.92739 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 3.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.04 Other | | 0.1615 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109514 ave 109514 max 109514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109514 Ave neighs/atom = 944.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 443238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443238 -3.513619 -3.513619 214.87795 80.799303 -46.114506 609.94906 -3.513619 0 443300 -3.5139848 -3.5139848 -0.89281267 -1.491881 3.5001692 -4.6867262 -3.5139848 0 443400 -3.5139856 -3.5139856 0.054669936 -0.094356759 0.142467 0.11589956 -3.5139856 0 443500 -3.5139856 -3.5139856 -0.00014079983 -7.1636167e-05 0.00051245507 -0.0008632184 -3.5139856 0 443565 -3.5139856 -3.5139856 0.00016953687 0.00062134672 -7.4756094e-05 -3.7980023e-05 -3.5139856 0 Loop time of 0.673804 on 1 procs for 327 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51361901368 -3.51398559678 -3.51398559678 Force two-norm initial, final = 0.0560906 4.68465e-08 Force max component initial, final = 0.0448685 4.5736e-08 Final line search alpha, max atom move = 1 4.5736e-08 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55801 | 0.55801 | 0.55801 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 4.43 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.07 Other | | 0.08537 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 443565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443565 -3.5106346 -3.5106346 228.02935 50.699305 -27.910312 661.29907 -3.5106346 0 443600 -3.5110455 -3.5110455 11.188692 15.41203 11.050418 7.1036271 -3.5110455 0 443700 -3.5110546 -3.5110546 -0.35389 -0.67679047 -0.22124075 -0.16363879 -3.5110546 0 443800 -3.5110546 -3.5110546 -0.0003659399 -0.00060075724 -0.00078039303 0.00028333057 -3.5110546 0 443900 -3.5110546 -3.5110546 1.078595e-05 1.4626033e-05 1.5068366e-05 2.6634503e-06 -3.5110546 0 443929 -3.5110546 -3.5110546 -6.9908233e-07 7.2850461e-06 -5.351874e-06 -4.0304191e-06 -3.5110546 0 Loop time of 0.978861 on 1 procs for 364 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51063455722 -3.51105456275 -3.51105456275 Force two-norm initial, final = 0.0603849 1.18485e-09 Force max component initial, final = 0.0486729 5.36583e-10 Final line search alpha, max atom move = 0.5 2.68292e-10 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76091 | 0.76091 | 0.76091 | 0.0 | 77.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073407 | 0.073407 | 0.073407 | 0.0 | 7.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.05 Other | | 0.1439 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 443929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443929 -3.5078067 -3.5078067 220.6542 18.26553 -15.157918 658.85498 -3.5078067 0 444000 -3.5082168 -3.5082168 -7.7095472 -4.4741562 -7.4299397 -11.224546 -3.5082168 0 444100 -3.5082172 -3.5082172 -0.066772925 0.042646036 -0.13549281 -0.107472 -3.5082172 0 444200 -3.5082172 -3.5082172 -0.0018863354 -0.0023729156 -0.0015311008 -0.0017549896 -3.5082172 0 444284 -3.5082172 -3.5082172 7.3163662e-07 -1.1724162e-05 7.2476878e-06 6.6713844e-06 -3.5082172 0 Loop time of 0.991195 on 1 procs for 355 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50780668589 -3.50821719447 -3.50821719447 Force two-norm initial, final = 0.0598073 6.21697e-09 Force max component initial, final = 0.0485228 1.34985e-09 Final line search alpha, max atom move = 0.5 6.74926e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82897 | 0.82897 | 0.82897 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 3.38 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.1281 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 444284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444284 -3.5052467 -3.5052467 205.95828 1.0245738 -6.5931576 623.44343 -3.5052467 0 444300 -3.5055839 -3.5055839 1.7260289 51.579316 -72.779313 26.378084 -3.5055839 0 444400 -3.5056079 -3.5056079 0.65145237 -0.076311492 0.9541082 1.0765604 -3.5056079 0 444500 -3.5056079 -3.5056079 0.0098868729 0.0035960973 0.014373732 0.01169079 -3.5056079 0 444600 -3.5056079 -3.5056079 -0.0001483601 -0.00026023679 0.00047983716 -0.00066468066 -3.5056079 0 444640 -3.5056079 -3.5056079 -1.102289e-07 -1.7725973e-06 1.5628705e-06 -1.2095993e-07 -3.5056079 0 Loop time of 1.11919 on 1 procs for 356 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50524673792 -3.50560787223 -3.50560787223 Force two-norm initial, final = 0.0562556 9.25006e-09 Force max component initial, final = 0.0459437 2.31964e-09 Final line search alpha, max atom move = 0.5 1.15982e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91972 | 0.91972 | 0.91972 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091213 | 0.091213 | 0.091213 | 0.0 | 8.15 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.1076 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 444640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444640 -3.5029927 -3.5029927 184.92851 -10.716631 -1.8974214 567.39959 -3.5029927 0 444700 -3.5032897 -3.5032897 0.51058837 3.0651946 -0.1124057 -1.4210238 -3.5032897 0 444800 -3.5032901 -3.5032901 0.080651116 -0.32064077 0.12334318 0.43925094 -3.5032901 0 444900 -3.5032901 -3.5032901 0.0071320616 -0.0020629265 0.0076158947 0.015843217 -3.5032901 0 444996 -3.5032901 -3.5032901 3.032575e-08 2.2026304e-06 -9.85683e-07 -1.1259701e-06 -3.5032901 0 Loop time of 0.960671 on 1 procs for 356 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50299271454 -3.50329009376 -3.50329009376 Force two-norm initial, final = 0.0509194 2.2371e-08 Force max component initial, final = 0.041839 4.41464e-09 Final line search alpha, max atom move = 0.5 2.20732e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80799 | 0.80799 | 0.80799 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032792 | 0.032792 | 0.032792 | 0.0 | 3.41 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.1192 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 444996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444996 -3.5031136 -3.5031136 12.604394 3.0034994 -4.6528122 39.462495 -3.5031136 0 445000 -3.5031148 -3.5031148 -1.4558683 1.8865495 -1.6690452 -4.5851092 -3.5031148 0 445100 -3.5031153 -3.5031153 0.21579674 0.25230395 0.058338102 0.33674816 -3.5031153 0 445200 -3.5031153 -3.5031153 -4.9769395e-05 4.7075537e-05 -3.5470535e-05 -0.00016091319 -3.5031153 0 445300 -3.5031153 -3.5031153 4.0048223e-07 1.5178279e-07 -6.3003114e-07 1.679695e-06 -3.5031153 0 445351 -3.5031153 -3.5031153 -1.9239108e-09 2.2094451e-08 -3.8395107e-08 1.0528924e-08 -3.5031153 0 Loop time of 1.00965 on 1 procs for 355 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50311363934 -3.50311527462 -3.50311527462 Force two-norm initial, final = 0.00355224 6.71566e-12 Force max component initial, final = 0.00291156 2.83294e-12 Final line search alpha, max atom move = 0.5 1.41647e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87684 | 0.87684 | 0.87684 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 2.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.04 Other | | 0.1029 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 445351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445351 -3.5008831 -3.5008831 160.78084 -17.799789 -0.55658168 500.6989 -3.5008831 0 445400 -3.5011135 -3.5011135 -0.28119006 -12.655588 7.5948842 4.2171341 -3.5011135 0 445500 -3.501114 -3.501114 0.087864561 -0.057156129 -0.017420304 0.33817012 -3.501114 0 445600 -3.501114 -3.501114 0.0010323042 0.0014544718 -0.00024111058 0.0018835514 -3.501114 0 445700 -3.501114 -3.501114 7.6694904e-07 9.5346367e-07 7.3148797e-07 6.1589548e-07 -3.501114 0 445706 -3.501114 -3.501114 2.9580982e-09 -6.1673357e-08 5.7703433e-08 1.2844219e-08 -3.501114 0 Loop time of 1.00489 on 1 procs for 355 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50088305439 -3.50111400794 -3.50111400794 Force two-norm initial, final = 0.0447171 5.51075e-11 Force max component initial, final = 0.0369434 1.19702e-11 Final line search alpha, max atom move = 0.5 5.98512e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83308 | 0.83308 | 0.83308 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05227 | 0.05227 | 0.05227 | 0.0 | 5.20 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.1189 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 445706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445706 -3.4992556 -3.4992556 134.61563 -22.985127 0.84728636 425.98473 -3.4992556 0 445800 -3.4994248 -3.4994248 -1.7638663 -3.7946973 -4.3579477 2.8610462 -3.4994248 0 445900 -3.4994248 -3.4994248 -0.049889816 0.046666327 -0.10783399 -0.088501781 -3.4994248 0 446000 -3.4994248 -3.4994248 -0.005702171 -0.005741565 0.0050954126 -0.016460361 -3.4994248 0 446061 -3.4994248 -3.4994248 -9.3759018e-06 5.429965e-05 -0.00028374595 0.00020131859 -3.4994248 0 Loop time of 1.02691 on 1 procs for 355 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49925562078 -3.49942484199 -3.49942484199 Force two-norm initial, final = 0.0379668 9.54662e-08 Force max component initial, final = 0.0314469 2.0955e-08 Final line search alpha, max atom move = 0.5 1.04775e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85172 | 0.85172 | 0.85172 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058086 | 0.058086 | 0.058086 | 0.0 | 5.66 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.04 Other | | 0.1165 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108890 ave 108890 max 108890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108890 Ave neighs/atom = 938.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 446061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446061 -3.4979161 -3.4979161 109.39751 -25.04161 0.5095602 352.72457 -3.4979161 0 446100 -3.4980306 -3.4980306 2.5677593 10.16547 -9.8584973 7.3963057 -3.4980306 0 446200 -3.4980335 -3.4980335 0.75043466 0.083581217 1.701469 0.46625377 -3.4980335 0 446300 -3.4980335 -3.4980335 0.033909488 0.023575232 0.14570221 -0.067548978 -3.4980335 0 446397 -3.4980335 -3.4980335 -0.0040556232 0.0095052982 -0.01327843 -0.0083937382 -3.4980335 0 Loop time of 0.745156 on 1 procs for 336 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49791610767 -3.49803352698 -3.49803352698 Force two-norm initial, final = 0.0313765 1.84854e-06 Force max component initial, final = 0.0260504 9.81008e-07 Final line search alpha, max atom move = 1 9.81008e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64176 | 0.64176 | 0.64176 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 3.63 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.07583 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 446397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446397 -3.4968493 -3.4968493 87.319126 -22.546949 2.3839348 282.12039 -3.4968493 0 446400 -3.4968977 -3.4968977 21.700385 -53.197115 -87.963656 206.26193 -3.4968977 0 446500 -3.4969254 -3.4969254 -0.013463396 0.3373244 -0.13815806 -0.23955653 -3.4969254 0 446600 -3.4969254 -3.4969254 -0.00032425262 0.00027421464 -0.00072667508 -0.00052029742 -3.4969254 0 446700 -3.4969254 -3.4969254 -2.512341e-06 -2.6423021e-06 -4.9779431e-06 8.3222118e-08 -3.4969254 0 446800 -3.4969254 -3.4969254 -6.3687192e-08 -8.1804378e-08 -4.2671982e-08 -6.6585216e-08 -3.4969254 0 446853 -3.4969254 -3.4969254 6.0604524e-09 8.4907003e-09 1.4523189e-08 -4.8325322e-09 -3.4969254 0 Loop time of 1.14932 on 1 procs for 456 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49684925175 -3.49692536445 -3.49692536445 Force two-norm initial, final = 0.0250492 1.75918e-12 Force max component initial, final = 0.0208439 1.07331e-12 Final line search alpha, max atom move = 1 1.07331e-12 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98855 | 0.98855 | 0.98855 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03821 | 0.03821 | 0.03821 | 0.0 | 3.32 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.1218 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 446853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446853 -3.4960396 -3.4960396 66.54387 -16.809459 1.943585 214.49748 -3.4960396 0 446900 -3.4960841 -3.4960841 -5.0854303 -4.5187642 -8.6886006 -2.0489259 -3.4960841 0 447000 -3.4960841 -3.4960841 -0.065915937 -0.11039144 -0.15393632 0.066579952 -3.4960841 0 447100 -3.4960841 -3.4960841 -0.000212395 -0.00097941578 0.00035177173 -9.5409393e-06 -3.4960841 0 447200 -3.4960841 -3.4960841 -1.1651331e-06 -8.4112544e-07 1.0816141e-06 -3.7358879e-06 -3.4960841 0 447300 -3.4960841 -3.4960841 6.5660125e-09 4.5988814e-08 -1.7907056e-08 -8.3837207e-09 -3.4960841 0 447385 -3.4960841 -3.4960841 -4.7024971e-10 4.5144168e-10 -2.5767049e-09 7.1451404e-10 -3.4960841 0 Loop time of 1.16978 on 1 procs for 532 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49603959984 -3.49608414498 -3.49608414498 Force two-norm initial, final = 0.0189976 2.12693e-13 Force max component initial, final = 0.0158526 1.90475e-13 Final line search alpha, max atom move = 1 1.90475e-13 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94992 | 0.94992 | 0.94992 | 0.0 | 81.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046016 | 0.046016 | 0.046016 | 0.0 | 3.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.06 Other | | 0.173 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 447385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447385 -3.4954755 -3.4954755 44.217985 -14.557229 0.14464937 147.06654 -3.4954755 0 447400 -3.4954952 -3.4954952 13.197435 9.2327341 23.410928 6.9486435 -3.4954952 0 447500 -3.4954971 -3.4954971 -0.4288346 -1.0191374 -0.35600099 0.088634611 -3.4954971 0 447600 -3.4954971 -3.4954971 -0.0075813264 -0.00090800419 -0.012258474 -0.0095775011 -3.4954971 0 447700 -3.4954971 -3.4954971 -8.0800924e-06 5.4879839e-05 -3.6035739e-05 -4.3084377e-05 -3.4954971 0 447741 -3.4954971 -3.4954971 -2.9522392e-08 2.4579665e-08 -1.8918692e-07 7.6040073e-08 -3.4954971 0 Loop time of 0.898596 on 1 procs for 356 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49547550448 -3.49549708649 -3.49549708649 Force two-norm initial, final = 0.0130623 1.96313e-09 Force max component initial, final = 0.0108717 4.20572e-10 Final line search alpha, max atom move = 0.5 2.10286e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76214 | 0.76214 | 0.76214 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 3.47 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.05 Other | | 0.1047 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 447741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447741 -3.4951503 -3.4951503 25.132578 -7.7989152 -0.51103934 83.707688 -3.4951503 0 447800 -3.4951575 -3.4951575 0.46651525 0.73386497 0.23948819 0.4261926 -3.4951575 0 447900 -3.4951575 -3.4951575 -0.071545795 -0.093875543 -0.12993395 0.0091721055 -3.4951575 0 448000 -3.4951575 -3.4951575 0.003978391 0.0018480898 0.0025666299 0.0075204533 -3.4951575 0 448096 -3.4951575 -3.4951575 -1.1283057e-05 -6.5135696e-05 5.3044952e-05 -2.1758427e-05 -3.4951575 0 Loop time of 0.703606 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49515026481 -3.49515749557 -3.49515749557 Force two-norm initial, final = 0.00745305 1.42807e-08 Force max component initial, final = 0.00618902 4.81638e-09 Final line search alpha, max atom move = 0.5 2.40819e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58733 | 0.58733 | 0.58733 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029421 | 0.029421 | 0.029421 | 0.0 | 4.18 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.06 Other | | 0.08633 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 448096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448096 -3.4950575 -3.4950575 8.4029756 0.40131357 -0.72043566 25.528049 -3.4950575 0 448100 -3.495058 -3.495058 -1.711888 1.6854087 -0.74938784 -6.0716849 -3.495058 0 448200 -3.4950582 -3.4950582 -0.051799863 -0.057044078 -0.10976771 0.011412194 -3.4950582 0 448300 -3.4950582 -3.4950582 0.0063461744 0.0036056001 0.0056929112 0.0097400118 -3.4950582 0 448400 -3.4950582 -3.4950582 -1.2015014e-06 1.1337204e-06 1.7143092e-05 -2.1881317e-05 -3.4950582 0 448451 -3.4950582 -3.4950582 -1.155583e-07 -1.7833316e-06 1.1394698e-06 2.9718691e-07 -3.4950582 0 Loop time of 1.14848 on 1 procs for 355 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49505753672 -3.4950581873 -3.4950581873 Force two-norm initial, final = 0.00224008 5.59431e-10 Force max component initial, final = 0.00188763 1.31869e-10 Final line search alpha, max atom move = 0.5 6.59346e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97315 | 0.97315 | 0.97315 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073133 | 0.073133 | 0.073133 | 0.0 | 6.37 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.04 Other | | 0.1016 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 448451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448451 -3.4951951 -3.4951951 -10.436219 2.9372072 -0.16400449 -34.081861 -3.4951951 0 448500 -3.4951963 -3.4951963 0.046436651 0.46625605 0.18794674 -0.51489284 -3.4951963 0 448600 -3.4951963 -3.4951963 -0.017190789 -0.0082808551 -0.024930252 -0.018361259 -3.4951963 0 448700 -3.4951963 -3.4951963 -0.00019498465 -0.00026100809 0.002392841 -0.0027167868 -3.4951963 0 448800 -3.4951963 -3.4951963 0.00010611401 -8.4795499e-05 0.00030082138 0.00010231614 -3.4951963 0 448900 -3.4951963 -3.4951963 1.6726694e-06 -5.8129813e-06 -1.3487242e-05 2.4318231e-05 -3.4951963 0 449000 -3.4951963 -3.4951963 -6.7458225e-08 5.6057882e-08 1.4222136e-08 -2.7265469e-07 -3.4951963 0 449100 -3.4951963 -3.4951963 9.9054653e-09 -1.1079973e-08 -1.7900776e-08 5.8697144e-08 -3.4951963 0 449147 -3.4951963 -3.4951963 -3.4590874e-10 -9.8267294e-10 -1.0130719e-09 9.5801863e-10 -3.4951963 0 Loop time of 1.83949 on 1 procs for 696 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49519513608 -3.49519633958 -3.49519633958 Force two-norm initial, final = 0.00301034 2.28608e-13 Force max component initial, final = 0.0025202 7.49095e-14 Final line search alpha, max atom move = 1 7.49095e-14 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 82.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091546 | 0.091546 | 0.091546 | 0.0 | 4.98 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.04 Other | | 0.2342 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 449147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449147 -3.4955649 -3.4955649 -28.132498 7.8949949 -1.6679452 -90.624542 -3.4955649 0 449200 -3.4955737 -3.4955737 0.29408523 -0.30799696 1.5496857 -0.35943305 -3.4955737 0 449300 -3.4955737 -3.4955737 -0.0027967316 0.11265147 -0.052670128 -0.068371533 -3.4955737 0 449362 -3.4955737 -3.4955737 -0.0010089593 -0.00040551855 -0.0015203046 -0.0011010547 -3.4955737 0 Loop time of 0.596467 on 1 procs for 215 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49556490184 -3.49557373669 -3.49557373669 Force two-norm initial, final = 0.00803767 1.47375e-07 Force max component initial, final = 0.00670101 1.12404e-07 Final line search alpha, max atom move = 1 1.12404e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51282 | 0.51282 | 0.51282 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 3.19 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.06 Other | | 0.06422 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108658 ave 108658 max 108658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108658 Ave neighs/atom = 936.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 449362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449362 -3.4961758 -3.4961758 -44.577325 12.642958 0.26567723 -146.64061 -3.4961758 0 449400 -3.496199 -3.496199 5.6672728 16.286816 -5.1350629 5.8500653 -3.496199 0 449500 -3.4961993 -3.4961993 0.0065884285 0.0069140921 0.01329808 -0.00044688612 -3.4961993 0 449600 -3.4961993 -3.4961993 7.3514195e-05 0.00018408168 -3.4584171e-05 7.1045072e-05 -3.4961993 0 449633 -3.4961993 -3.4961993 -4.0816821e-06 -7.5554117e-06 -4.5888143e-06 -1.0082029e-07 -3.4961993 0 Loop time of 0.767569 on 1 procs for 271 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49617581241 -3.49619931241 -3.49619931241 Force two-norm initial, final = 0.0130041 7.44787e-10 Force max component initial, final = 0.0108418 5.58497e-10 Final line search alpha, max atom move = 1 5.58497e-10 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64341 | 0.64341 | 0.64341 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 5.06 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.04 Other | | 0.08489 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449633 -3.4970357 -3.4970357 -64.421835 15.015589 -3.449779 -204.83131 -3.4970357 0 449700 -3.4970816 -3.4970816 2.7297147 2.5498631 1.3136131 4.3256678 -3.4970816 0 449800 -3.4970817 -3.4970817 -0.34891147 -0.12896922 0.034321709 -0.95208688 -3.4970817 0 449900 -3.4970817 -3.4970817 0.0034223088 -0.0063252738 -0.0024928738 0.019085074 -3.4970817 0 450000 -3.4970817 -3.4970817 -0.00010032413 -2.210885e-05 -0.00022709982 -5.1763733e-05 -3.4970817 0 450100 -3.4970817 -3.4970817 -7.5056119e-06 -9.9172271e-06 -4.4976124e-06 -8.1019962e-06 -3.4970817 0 450200 -3.4970817 -3.4970817 -6.6332448e-08 8.2505539e-09 -1.3502982e-07 -7.2218081e-08 -3.4970817 0 450246 -3.4970817 -3.4970817 -2.2544987e-10 -1.2785957e-10 -3.4993482e-10 -1.9855521e-10 -3.4970817 0 Loop time of 2.53045 on 1 procs for 613 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49703565074 -3.49708165352 -3.49708165352 Force two-norm initial, final = 0.0181062 2.00641e-13 Force max component initial, final = 0.0151414 5.77143e-14 Final line search alpha, max atom move = 1 5.77143e-14 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0798 | 2.0798 | 2.0798 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 5.68 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.03 Other | | 0.3058 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 450246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450246 -3.498157 -3.498157 -80.526127 19.17006 -1.7898773 -258.95856 -3.498157 0 450300 -3.4982324 -3.4982324 -4.3643054 -6.6479429 -7.6056568 1.1606834 -3.4982324 0 450400 -3.4982325 -3.4982325 0.0022880005 -0.009674372 0.005952603 0.010585771 -3.4982325 0 450500 -3.4982325 -3.4982325 -0.00031643227 -0.00040033329 -2.1090627e-05 -0.0005278729 -3.4982325 0 450600 -3.4982325 -3.4982325 -1.0372076e-09 1.4250114e-07 -2.2629844e-07 8.0685685e-08 -3.4982325 0 450628 -3.4982325 -3.4982325 -4.3300072e-06 -2.1895684e-06 -4.9866653e-06 -5.8137879e-06 -3.4982325 0 Loop time of 0.833543 on 1 procs for 382 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4981570438 -3.4982324746 -3.4982324746 Force two-norm initial, final = 0.0229502 6.37642e-10 Force max component initial, final = 0.0191376 4.2965e-10 Final line search alpha, max atom move = 1 4.2965e-10 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69405 | 0.69405 | 0.69405 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051106 | 0.051106 | 0.051106 | 0.0 | 6.13 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.08771 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 450628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450628 -3.4995553 -3.4995553 -98.350274 19.359863 -0.63679885 -313.77389 -3.4995553 0 450700 -3.4996683 -3.4996683 2.750236 5.788463 3.7439958 -1.2817509 -3.4996683 0 450800 -3.4996683 -3.4996683 0.53206309 0.48155516 1.0012371 0.11339701 -3.4996683 0 450900 -3.4996683 -3.4996683 0.0096524481 0.0163875 0.0097905354 0.0027793085 -3.4996683 0 450934 -3.4996683 -3.4996683 0.0030633207 0.0080487306 -0.001711748 0.0028529794 -3.4996683 0 Loop time of 0.783595 on 1 procs for 306 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49955533244 -3.49966833675 -3.49966833675 Force two-norm initial, final = 0.0278357 7.26771e-07 Force max component initial, final = 0.0231811 5.94371e-07 Final line search alpha, max atom move = 1 5.94371e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62786 | 0.62786 | 0.62786 | 0.0 | 80.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025253 | 0.025253 | 0.025253 | 0.0 | 3.22 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Other | | 0.13 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 450934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450934 -3.5012467 -3.5012467 -115.89251 19.070239 -0.23471778 -366.51305 -3.5012467 0 451000 -3.5014042 -3.5014042 -5.3236871 -21.052978 4.9301742 0.15174286 -3.5014042 0 451100 -3.5014047 -3.5014047 1.4842991 2.1389358 1.5531806 0.76078085 -3.5014047 0 451200 -3.5014047 -3.5014047 -0.010002179 -0.0013570277 -0.01583732 -0.012812189 -3.5014047 0 451281 -3.5014047 -3.5014047 0.00027910564 0.001599255 -0.00044746547 -0.00031447261 -3.5014047 0 Loop time of 0.823285 on 1 procs for 347 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50124668507 -3.50140467979 -3.50140467979 Force two-norm initial, final = 0.0325959 1.69227e-07 Force max component initial, final = 0.0270668 1.18044e-07 Final line search alpha, max atom move = 1 1.18044e-07 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69638 | 0.69638 | 0.69638 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042047 | 0.042047 | 0.042047 | 0.0 | 5.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.06 Other | | 0.08428 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 451281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451281 -3.5032439 -3.5032439 -134.42248 14.275529 0.27713108 -417.82009 -3.5032439 0 451300 -3.5034359 -3.5034359 27.410498 7.8745415 112.04461 -37.687658 -3.5034359 0 451400 -3.5034539 -3.5034539 1.359466 2.4951526 -0.14944258 1.7326879 -3.5034539 0 451500 -3.5034539 -3.5034539 -0.049151576 0.092075979 -0.24497902 0.0054483176 -3.5034539 0 451600 -3.5034539 -3.5034539 -0.002104621 0.0021171387 -0.0028552943 -0.0055757075 -3.5034539 0 451636 -3.5034539 -3.5034539 -4.6227187e-06 0.0002248371 -0.00047479667 0.00023609142 -3.5034539 0 Loop time of 0.906073 on 1 procs for 355 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50324391604 -3.50345394083 -3.50345394083 Force two-norm initial, final = 0.0372421 1.80097e-07 Force max component initial, final = 0.0308417 4.16224e-08 Final line search alpha, max atom move = 0.5 2.08112e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74446 | 0.74446 | 0.74446 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046091 | 0.046091 | 0.046091 | 0.0 | 5.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.05 Other | | 0.1149 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 451636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451636 -3.5055524 -3.5055524 -152.96291 6.599279 2.5737031 -468.06171 -3.5055524 0 451700 -3.505819 -3.505819 -2.4888909 -0.66499584 -2.9873623 -3.8143146 -3.505819 0 451800 -3.5058193 -3.5058193 -0.038333577 -0.10549535 0.030282661 -0.039788043 -3.5058193 0 451900 -3.5058193 -3.5058193 -3.1923596e-05 -0.00014178585 -9.7511377e-06 5.5766201e-05 -3.5058193 0 451991 -3.5058193 -3.5058193 4.4054995e-09 3.5777323e-08 -1.9366064e-07 1.7109981e-07 -3.5058193 0 Loop time of 0.839644 on 1 procs for 355 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5055524241 -3.50581929462 -3.50581929462 Force two-norm initial, final = 0.0417545 3.27339e-10 Force max component initial, final = 0.0345322 7.07233e-11 Final line search alpha, max atom move = 0.5 3.53616e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70152 | 0.70152 | 0.70152 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 3.87 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.105 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 451991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451991 -3.5081589 -3.5081589 -166.50376 -3.8389864 6.6120908 -502.28439 -3.5081589 0 452000 -3.5084135 -3.5084135 -31.147228 34.830162 97.538682 -225.81053 -3.5084135 0 452100 -3.5084773 -3.5084773 -2.5540377 -9.5908832 -0.67131376 2.6000837 -3.5084773 0 452200 -3.5084776 -3.5084776 -0.26234956 -0.8483485 -0.63510807 0.69640789 -3.5084776 0 452300 -3.5084776 -3.5084776 -0.03614315 -0.051666793 -0.054119752 -0.0026429051 -3.5084776 0 452346 -3.5084776 -3.5084776 6.5241563e-06 -0.00033542967 -3.3577031e-05 0.00038857917 -3.5084776 0 Loop time of 1.16008 on 1 procs for 355 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50815891131 -3.50847763429 -3.50847763429 Force two-norm initial, final = 0.0451118 2.95448e-07 Force max component initial, final = 0.0370355 6.82658e-08 Final line search alpha, max atom move = 0.5 3.41329e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99773 | 0.99773 | 0.99773 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059055 | 0.059055 | 0.059055 | 0.0 | 5.09 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.04 Other | | 0.1027 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 452346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452346 -3.5110044 -3.5110044 -178.08779 -21.066413 12.710188 -525.90714 -3.5110044 0 452400 -3.5113611 -3.5113611 -4.7941448 -3.5751586 -6.942009 -3.865267 -3.5113611 0 452500 -3.5113621 -3.5113621 0.0081226452 0.058640333 -0.028837527 -0.0054348699 -3.5113621 0 452600 -3.5113621 -3.5113621 3.9313324e-05 0.00014532335 5.3634702e-06 -3.2746852e-05 -3.5113621 0 452700 -3.5113621 -3.5113621 5.8441335e-08 2.793169e-07 4.085877e-08 -1.4485166e-07 -3.5113621 0 452800 -3.5113621 -3.5113621 -3.1398748e-09 -3.9024239e-09 -7.0923907e-09 1.5751903e-09 -3.5113621 0 452831 -3.5113621 -3.5113621 1.9812566e-09 3.7717322e-09 2.0260725e-09 1.4596508e-10 -3.5113621 0 Loop time of 1.48223 on 1 procs for 485 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51100440786 -3.51136212593 -3.51136212593 Force two-norm initial, final = 0.0474846 4.26551e-13 Force max component initial, final = 0.0387534 2.77724e-13 Final line search alpha, max atom move = 1 2.77724e-13 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 80.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07483 | 0.07483 | 0.07483 | 0.0 | 5.05 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.2104 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 452831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452831 -3.5139699 -3.5139699 -182.83677 -41.717579 21.37026 -528.163 -3.5139699 0 452900 -3.5143345 -3.5143345 4.561842 16.636737 2.1009973 -5.0522079 -3.5143345 0 453000 -3.5143352 -3.5143352 0.43689342 -0.06922023 1.4379456 -0.058045081 -3.5143352 0 453100 -3.5143352 -3.5143352 0.004628401 0.00014076244 0.0018467067 0.011897734 -3.5143352 0 453171 -3.5143352 -3.5143352 -0.00067032546 -1.1403297e-05 -0.0017389817 -0.00026059142 -3.5143352 0 Loop time of 0.903872 on 1 procs for 340 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51396991034 -3.51433522657 -3.51433522657 Force two-norm initial, final = 0.0479437 1.68752e-07 Force max component initial, final = 0.0388948 1.27984e-07 Final line search alpha, max atom move = 1 1.27984e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75087 | 0.75087 | 0.75087 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0413 | 0.0413 | 0.0413 | 0.0 | 4.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.04 Other | | 0.1112 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 453171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453171 -3.5168398 -3.5168398 -171.23612 -67.362463 41.046538 -487.39243 -3.5168398 0 453200 -3.5171458 -3.5171458 37.620655 -10.749926 47.629276 75.982614 -3.5171458 0 453300 -3.5171601 -3.5171601 0.24575839 0.35089133 -0.53893124 0.92531508 -3.5171601 0 453400 -3.5171601 -3.5171601 0.0096899363 8.5550388e-06 -0.0042133955 0.033274649 -3.5171601 0 453500 -3.5171601 -3.5171601 0.00028929966 1.3942492e-05 0.00025679762 0.00059715888 -3.5171601 0 453525 -3.5171601 -3.5171601 3.7884969e-07 -3.0809357e-07 1.5446919e-06 -1.0004922e-07 -3.5171601 0 Loop time of 0.855844 on 1 procs for 354 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51683975514 -3.51716010376 -3.51716010376 Force two-norm initial, final = 0.044855 3.25108e-09 Force max component initial, final = 0.0358701 6.80493e-10 Final line search alpha, max atom move = 0.5 3.40246e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72033 | 0.72033 | 0.72033 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032038 | 0.032038 | 0.032038 | 0.0 | 3.74 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.1028 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 453525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453525 -3.5192968 -3.5192968 -147.63266 -96.404096 61.766598 -408.26048 -3.5192968 0 453600 -3.5195161 -3.5195161 -1.574001 -0.81583748 -4.6214406 0.71527507 -3.5195161 0 453700 -3.5195166 -3.5195166 -0.36154445 -0.67132858 0.12883173 -0.54213651 -3.5195166 0 453800 -3.5195166 -3.5195166 -0.037476916 0.05450635 -0.13468971 -0.032247387 -3.5195166 0 453900 -3.5195166 -3.5195166 0.018655639 0.01666175 0.01169816 0.027607006 -3.5195166 0 454000 -3.5195166 -3.5195166 0.0008651664 0.0011897702 -1.6551539e-05 0.0014222806 -3.5195166 0 454100 -3.5195166 -3.5195166 4.9074026e-05 1.7969108e-05 4.857907e-05 8.0673901e-05 -3.5195166 0 454200 -3.5195166 -3.5195166 1.8660647e-06 3.9568292e-06 -5.8271366e-07 2.2240787e-06 -3.5195166 0 454300 -3.5195166 -3.5195166 7.7226515e-08 -1.8108605e-07 -4.2759585e-08 4.5552518e-07 -3.5195166 0 454325 -3.5195166 -3.5195166 -1.0488922e-08 -1.0775048e-08 3.3591878e-08 -5.4283596e-08 -3.5195166 0 Loop time of 2.30822 on 1 procs for 800 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51929679077 -3.51951656115 -3.51951656115 Force two-norm initial, final = 0.0382402 4.8446e-12 Force max component initial, final = 0.0300294 3.99328e-12 Final line search alpha, max atom move = 1 3.99328e-12 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11803 | 0.11803 | 0.11803 | 0.0 | 5.11 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.05 Other | | 0.2712 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 454325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454325 -3.5209847 -3.5209847 -103.91467 -127.22792 90.188138 -274.70422 -3.5209847 0 454400 -3.5210829 -3.5210829 -3.9000602 -5.1193185 -2.6835146 -3.8973475 -3.5210829 0 454500 -3.521083 -3.521083 0.49335048 0.41435468 0.56404142 0.50165534 -3.521083 0 454600 -3.521083 -3.521083 -0.01219234 -0.0070511212 -0.01805961 -0.011466291 -3.521083 0 454680 -3.521083 -3.521083 -1.7314061e-05 0.00056141549 -5.2986694e-05 -0.00056037098 -3.521083 0 Loop time of 0.858187 on 1 procs for 355 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52098470131 -3.52108301691 -3.52108301691 Force two-norm initial, final = 0.027649 1.41557e-07 Force max component initial, final = 0.0201968 4.12701e-08 Final line search alpha, max atom move = 0.5 2.0635e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67622 | 0.67622 | 0.67622 | 0.0 | 78.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057087 | 0.057087 | 0.057087 | 0.0 | 6.65 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.1243 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 454680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454680 -3.5216709 -3.5216709 -39.317905 -131.28889 118.48338 -105.14821 -3.5216709 0 454700 -3.5216863 -3.5216863 6.8229232 5.581965 7.9962532 6.8905513 -3.5216863 0 454800 -3.5216873 -3.5216873 0.32935834 0.33777572 0.49148543 0.15881387 -3.5216873 0 454900 -3.5216873 -3.5216873 0.0044214436 0.011598641 0.0037369406 -0.0020712511 -3.5216873 0 455000 -3.5216873 -3.5216873 1.6392064e-05 7.3360859e-05 3.2403239e-05 -5.6587906e-05 -3.5216873 0 455036 -3.5216873 -3.5216873 9.4985393e-08 -2.0359456e-07 3.0277265e-07 1.8577808e-07 -3.5216873 0 Loop time of 0.687806 on 1 procs for 356 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52167085928 -3.52168726549 -3.52168726549 Force two-norm initial, final = 0.0162324 2.68569e-09 Force max component initial, final = 0.00964981 6.38812e-10 Final line search alpha, max atom move = 0.5 3.19406e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57731 | 0.57731 | 0.57731 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029079 | 0.029079 | 0.029079 | 0.0 | 4.23 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.07 Other | | 0.08079 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 455036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455036 -3.5214053 -3.5214053 18.691054 -130.58293 136.00144 50.654659 -3.5214053 0 455100 -3.521411 -3.521411 0.16350106 0.48002629 -0.15827228 0.16874917 -3.521411 0 455200 -3.521411 -3.521411 -0.0020454252 -0.0042063718 -0.0020710444 0.00014114049 -3.521411 0 455300 -3.521411 -3.521411 2.4876233e-06 7.7640721e-06 -2.2983461e-06 1.9971439e-06 -3.521411 0 455385 -3.521411 -3.521411 2.3132382e-07 4.0634558e-07 4.9214078e-08 2.3841179e-07 -3.521411 0 Loop time of 0.712925 on 1 procs for 349 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 = -3.52140525761 -3.52141097347 -3.52141097347 Force two-norm initial, final = 0.0146286 3.87591e-11 Force max component initial, final = 0.00999513 2.98731e-11 Final line search alpha, max atom move = 1 2.98731e-11 Iterations, force evaluations = 349 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58945 | 0.58945 | 0.58945 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045898 | 0.045898 | 0.045898 | 0.0 | 6.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.06 Other | | 0.07708 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 455385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455385 -3.5204937 -3.5204937 61.758257 -118.10113 139.85655 163.51935 -3.5204937 0 455400 -3.5205251 -3.5205251 2.4141904 3.2177117 -3.5086467 7.5335063 -3.5205251 0 455500 -3.5205275 -3.5205275 -0.11803589 -0.20917374 -0.031096131 -0.1138378 -3.5205275 0 455600 -3.5205275 -3.5205275 -3.1447514e-05 -0.005193627 0.0036985816 0.0014007028 -3.5205275 0 455700 -3.5205275 -3.5205275 0.00030760529 0.0001134606 0.00043284857 0.0003765067 -3.5205275 0 455800 -3.5205275 -3.5205275 -1.9084592e-06 -3.575899e-07 -2.2085927e-06 -3.159195e-06 -3.5205275 0 455900 -3.5205275 -3.5205275 -1.0513464e-08 -8.7240084e-09 1.292798e-09 -2.4109182e-08 -3.5205275 0 455909 -3.5205275 -3.5205275 -4.004125e-09 4.3221557e-09 1.6744265e-09 -1.8008957e-08 -3.5205275 0 Loop time of 1.03993 on 1 procs for 524 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52049374101 -3.52052748259 -3.52052748259 Force two-norm initial, final = 0.0202466 1.38981e-12 Force max component initial, final = 0.0120181 1.32353e-12 Final line search alpha, max atom move = 1 1.32353e-12 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87743 | 0.87743 | 0.87743 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041908 | 0.041908 | 0.041908 | 0.0 | 4.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.1197 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 455909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455909 -3.5192961 -3.5192961 87.862628 -95.899396 133.30386 226.18342 -3.5192961 0 456000 -3.5193548 -3.5193548 -0.35842 -0.61525334 -0.35963238 -0.10037429 -3.5193548 0 456100 -3.5193548 -3.5193548 -0.018252287 -0.0047967846 -0.041504919 -0.0084551567 -3.5193548 0 456200 -3.5193548 -3.5193548 -0.00018327765 -5.2304495e-05 -0.00010207931 -0.00039544916 -3.5193548 0 456273 -3.5193548 -3.5193548 3.2355625e-08 6.104918e-08 9.8743443e-09 2.6143349e-08 -3.5193548 0 Loop time of 0.73745 on 1 procs for 364 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51929607873 -3.5193547718 -3.5193547718 Force two-norm initial, final = 0.0240001 1.41396e-10 Force max component initial, final = 0.0166263 3.01249e-11 Final line search alpha, max atom move = 0.5 1.50624e-11 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62744 | 0.62744 | 0.62744 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 3.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.06 Other | | 0.08086 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 456273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456273 -3.5180815 -3.5180815 91.967058 -79.593446 115.26846 240.22616 -3.5180815 0 456300 -3.5181425 -3.5181425 -25.15285 -35.905845 -20.477744 -19.074962 -3.5181425 0 456400 -3.5181446 -3.5181446 0.05107308 -0.20961151 0.28534373 0.077487024 -3.5181446 0 456500 -3.5181446 -3.5181446 0.0005495067 0.0016649356 -0.0014162495 0.0013998341 -3.5181446 0 456600 -3.5181446 -3.5181446 1.5312428e-05 3.4294754e-05 1.2181355e-05 -5.3882626e-07 -3.5181446 0 456678 -3.5181446 -3.5181446 3.9465185e-08 7.4235791e-08 5.9573881e-08 -1.5414117e-08 -3.5181446 0 Loop time of 1.0374 on 1 procs for 405 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51808146893 -3.51814464377 -3.51814464377 Force two-norm initial, final = 0.0241635 1.17761e-11 Force max component initial, final = 0.0176625 5.46025e-12 Final line search alpha, max atom move = 1 5.46025e-12 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87871 | 0.87871 | 0.87871 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034503 | 0.034503 | 0.034503 | 0.0 | 3.33 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.05 Other | | 0.1235 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 456678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456678 -3.5170118 -3.5170118 78.128976 -63.271146 90.106442 207.55163 -3.5170118 0 456700 -3.517059 -3.517059 3.3810312 4.9435892 -2.0881154 7.2876198 -3.517059 0 456800 -3.5170611 -3.5170611 0.099588889 0.36812153 -0.18479708 0.11544221 -3.5170611 0 456900 -3.5170611 -3.5170611 0.00020436213 0.00044809339 -7.9076643e-05 0.00024406964 -3.5170611 0 457000 -3.5170611 -3.5170611 1.3845377e-06 2.214254e-06 9.2856066e-07 1.0107985e-06 -3.5170611 0 457100 -3.5170611 -3.5170611 -1.3638503e-08 -1.5747838e-08 3.7701623e-09 -2.8937834e-08 -3.5170611 0 457131 -3.5170611 -3.5170611 2.8508863e-09 6.0094211e-09 2.678329e-09 -1.3509119e-10 -3.5170611 0 Loop time of 1.37303 on 1 procs for 453 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51701177054 -3.51706111898 -3.51706111898 Force two-norm initial, final = 0.0207412 5.33181e-13 Force max component initial, final = 0.0152638 4.42082e-13 Final line search alpha, max atom move = 1 4.42082e-13 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055944 | 0.055944 | 0.055944 | 0.0 | 4.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.1269 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 457131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457131 -3.5161679 -3.5161679 62.069036 -45.460584 66.649282 165.01841 -3.5161679 0 457200 -3.5161991 -3.5161991 0.43201173 1.0829151 0.19976176 0.01335835 -3.5161991 0 457300 -3.5161991 -3.5161991 0.069691606 0.044927921 0.12659377 0.037553125 -3.5161991 0 457400 -3.5161991 -3.5161991 0.00029575117 0.00014401414 0.00043229728 0.00031094209 -3.5161991 0 457486 -3.5161991 -3.5161991 -2.7469605e-08 -3.2223073e-06 1.6892552e-06 1.4506432e-06 -3.5161991 0 Loop time of 0.853185 on 1 procs for 355 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51616789551 -3.51619913256 -3.51619913256 Force two-norm initial, final = 0.0162725 2.47535e-09 Force max component initial, final = 0.0121383 4.81925e-10 Final line search alpha, max atom move = 0.5 2.40962e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72548 | 0.72548 | 0.72548 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 3.36 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.05 Other | | 0.0986 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 457486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457486 -3.5156007 -3.5156007 43.900146 -27.45863 45.007187 114.15188 -3.5156007 0 457500 -3.515614 -3.515614 -0.27513581 29.563073 -19.122466 -11.266014 -3.515614 0 457600 -3.5156154 -3.5156154 -0.0089571794 -0.0074279298 -0.016350033 -0.0030935758 -3.5156154 0 457700 -3.5156154 -3.5156154 -0.0002483946 -0.00016241172 -0.00026417374 -0.00031859833 -3.5156154 0 457738 -3.5156154 -3.5156154 3.3130421e-06 7.9016102e-06 8.648009e-08 1.9510361e-06 -3.5156154 0 Loop time of 0.591824 on 1 procs for 252 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51560074737 -3.5156153941 -3.5156153941 Force two-norm initial, final = 0.0110992 3.04637e-09 Force max component initial, final = 0.00839815 6.79058e-10 Final line search alpha, max atom move = 0.5 3.39529e-10 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48298 | 0.48298 | 0.48298 | 0.0 | 81.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032932 | 0.032932 | 0.032932 | 0.0 | 5.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.05 Other | | 0.07551 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 457738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457738 -3.5153328 -3.5153328 19.333102 -14.962583 19.841456 53.120433 -3.5153328 0 457800 -3.5153361 -3.5153361 -0.050418242 -0.085216034 -0.0048389957 -0.061199698 -3.5153361 0 457900 -3.5153361 -3.5153361 0.0031540807 0.0007673423 0.003830936 0.0048639639 -3.5153361 0 458000 -3.5153361 -3.5153361 3.3224397e-05 -5.0407006e-05 2.2499687e-05 0.00012758051 -3.5153361 0 458093 -3.5153361 -3.5153361 -2.4953303e-08 7.6034558e-07 -1.8099239e-06 9.7471838e-07 -3.5153361 0 Loop time of 0.773734 on 1 procs for 355 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51533276834 -3.51533610873 -3.51533610873 Force two-norm initial, final = 0.00521581 6.85836e-10 Force max component initial, final = 0.00390854 1.37472e-10 Final line search alpha, max atom move = 0.5 6.87359e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6346 | 0.6346 | 0.6346 | 0.0 | 82.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032427 | 0.032427 | 0.032427 | 0.0 | 4.19 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.106 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 458093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458093 -3.5153699 -3.5153699 -2.8330797 -0.096879043 -2.3730956 -6.0292646 -3.5153699 0 458100 -3.5153699 -3.5153699 0.11042837 0.43922596 0.42057791 -0.52851878 -3.5153699 0 458200 -3.5153699 -3.5153699 -0.0089129349 -0.023537242 -0.016299984 0.013098421 -3.5153699 0 458300 -3.5153699 -3.5153699 4.8301305e-06 3.3170662e-05 3.6765089e-05 -5.544536e-05 -3.5153699 0 458400 -3.5153699 -3.5153699 2.2130631e-07 -5.7116008e-07 -2.2381824e-07 1.4588973e-06 -3.5153699 0 458477 -3.5153699 -3.5153699 6.6419189e-09 4.0662304e-10 4.897125e-09 1.4622009e-08 -3.5153699 0 Loop time of 0.925401 on 1 procs for 384 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 = -3.51536985295 -3.51536988917 -3.51536988917 Force two-norm initial, final = 0.000556515 1.61957e-12 Force max component initial, final = 0.000443651 1.07593e-12 Final line search alpha, max atom move = 1 1.07593e-12 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74757 | 0.74757 | 0.74757 | 0.0 | 80.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06121 | 0.06121 | 0.06121 | 0.0 | 6.61 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.116 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 458477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458477 -3.5157107 -3.5157107 -24.7899 14.511358 -24.131355 -64.749704 -3.5157107 0 458500 -3.5157153 -3.5157153 1.6428102 -5.8558875 9.7083244 1.0759939 -3.5157153 0 458600 -3.5157155 -3.5157155 0.067703458 0.14013477 0.16726429 -0.10428869 -3.5157155 0 458700 -3.5157155 -3.5157155 4.7868019e-05 7.7793057e-05 1.1055029e-05 5.4755972e-05 -3.5157155 0 458782 -3.5157155 -3.5157155 1.0028392e-06 1.5352456e-06 4.0461784e-07 1.0686541e-06 -3.5157155 0 Loop time of 0.759872 on 1 procs for 305 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 = -3.51571069951 -3.51571551868 -3.51571551868 Force two-norm initial, final = 0.00621935 1.92864e-10 Force max component initial, final = 0.00476444 1.12957e-10 Final line search alpha, max atom move = 1 1.12957e-10 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6396 | 0.6396 | 0.6396 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 3.55 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.06 Other | | 0.09277 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 458782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458782 -3.5163454 -3.5163454 -44.143224 31.146245 -45.333556 -118.24236 -3.5163454 0 458800 -3.516361 -3.516361 7.5287686 6.2046265 7.9485067 8.4331727 -3.516361 0 458900 -3.5163621 -3.5163621 -0.0086968924 0.04362239 -0.085041246 0.015328179 -3.5163621 0 458953 -3.5163621 -3.5163621 -0.0025632644 -0.0017508723 -0.0047037502 -0.0012351706 -3.5163621 0 Loop time of 0.661294 on 1 procs for 171 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51634538126 -3.51636205407 -3.51636205407 Force two-norm initial, final = 0.0114979 4.78329e-07 Force max component initial, final = 0.00869993 3.46052e-07 Final line search alpha, max atom move = 1 3.46052e-07 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51892 | 0.51892 | 0.51892 | 0.0 | 78.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061474 | 0.061474 | 0.061474 | 0.0 | 9.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.04 Other | | 0.0806 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 458953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458953 -3.5172473 -3.5172473 -60.479161 46.900466 -65.601159 -162.73679 -3.5172473 0 459000 -3.5172799 -3.5172799 -0.78582921 -3.1514653 8.1651784 -7.3712007 -3.5172799 0 459100 -3.5172802 -3.5172802 -0.23356006 -0.11448028 -0.31394426 -0.27225564 -3.5172802 0 459200 -3.5172802 -3.5172802 -0.00025863757 -0.00015515238 -0.00086455269 0.00024379236 -3.5172802 0 459300 -3.5172802 -3.5172802 1.05717e-05 -5.0937782e-06 1.7424378e-05 1.9384499e-05 -3.5172802 0 459316 -3.5172802 -3.5172802 -1.1475013e-07 4.5067479e-07 -6.8077566e-06 6.0128314e-06 -3.5172802 0 Loop time of 0.992834 on 1 procs for 363 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51724727493 -3.51728018855 -3.51728018855 Force two-norm initial, final = 0.0160454 1.1148e-09 Force max component initial, final = 0.0119722 5.00763e-10 Final line search alpha, max atom move = 0.5 2.50381e-10 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85673 | 0.85673 | 0.85673 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0418 | 0.0418 | 0.0418 | 0.0 | 4.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.09372 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 459316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459316 -3.5183575 -3.5183575 -74.186216 60.775699 -85.776572 -197.55778 -3.5183575 0 459400 -3.5184069 -3.5184069 -0.4962408 -0.40535902 -1.5694164 0.48605304 -3.5184069 0 459500 -3.5184069 -3.5184069 -0.0040506306 -0.0057837806 -0.0050616359 -0.0013064752 -3.5184069 0 459588 -3.5184069 -3.5184069 -6.1960147e-06 -4.5600657e-07 3.7189452e-06 -2.1850983e-05 -3.5184069 0 Loop time of 0.580989 on 1 procs for 272 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51835750043 -3.51840692653 -3.51840692653 Force two-norm initial, final = 0.0197018 3.33126e-09 Force max component initial, final = 0.0145313 1.60731e-09 Final line search alpha, max atom move = 0.5 8.03657e-10 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48768 | 0.48768 | 0.48768 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 4.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.06 Other | | 0.06903 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 459588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459588 -3.5195758 -3.5195758 -82.981692 76.007089 -104.79894 -220.15322 -3.5195758 0 459600 -3.5196279 -3.5196279 -67.535088 -102.8008 -39.892605 -59.911861 -3.5196279 0 459700 -3.5196354 -3.5196354 0.7426131 0.76067214 0.69313153 0.77403562 -3.5196354 0 459800 -3.5196354 -3.5196354 -0.064442053 -0.079652024 -0.016012812 -0.097661325 -3.5196354 0 459900 -3.5196354 -3.5196354 0.01752962 0.0068511216 0.028887829 0.01684991 -3.5196354 0 459944 -3.5196354 -3.5196354 5.5391411e-06 -5.9918384e-05 -3.666306e-05 0.00011319887 -3.5196354 0 Loop time of 1.38776 on 1 procs for 356 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.519575805 -3.51963537077 -3.51963537077 Force two-norm initial, final = 0.0221595 1.6915e-07 Force max component initial, final = 0.0161899 3.85275e-08 Final line search alpha, max atom move = 0.5 1.92637e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054983 | 0.054983 | 0.054983 | 0.0 | 3.96 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.04 Other | | 0.1137 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 459944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459944 -3.520733 -3.520733 -74.668794 94.869939 -120.86107 -198.01525 -3.520733 0 460000 -3.5207848 -3.5207848 -3.3281773 -2.6247547 -5.0529786 -2.3067984 -3.5207848 0 460100 -3.5207848 -3.5207848 0.0050888499 0.0072061379 0.0055014767 0.0025589351 -3.5207848 0 460200 -3.5207848 -3.5207848 5.0884836e-06 -2.9907261e-05 9.4544747e-06 3.5718237e-05 -3.5207848 0 460299 -3.5207848 -3.5207848 6.6594181e-10 4.4991011e-10 1.3938827e-08 -1.2390912e-08 -3.5207848 0 Loop time of 1.43002 on 1 procs for 355 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52073300178 -3.52078481761 -3.52078481761 Force two-norm initial, final = 0.0214601 2.47705e-11 Force max component initial, final = 0.0145584 6.07574e-12 Final line search alpha, max atom move = 0.5 3.03787e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1736 | 1.1736 | 1.1736 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049042 | 0.049042 | 0.049042 | 0.0 | 3.43 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.04 Other | | 0.2068 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 460299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460299 -3.5215611 -3.5215611 -52.398217 113.2255 -131.21498 -139.20518 -3.5215611 0 460300 -3.5215653 -3.5215653 56.06208 66.345641 36.109564 65.731036 -3.5215653 0 460400 -3.5215881 -3.5215881 0.61422662 0.24197241 0.25392841 1.346779 -3.5215881 0 460500 -3.5215881 -3.5215881 0.0032846872 -0.024279868 -0.025296895 0.059430825 -3.5215881 0 460600 -3.5215881 -3.5215881 -0.00021489689 -0.00023479131 -0.0006841268 0.00027422743 -3.5215881 0 460651 -3.5215881 -3.5215881 8.9676566e-05 -9.1418776e-06 0.00033968473 -6.1513155e-05 -3.5215881 0 Loop time of 1.06723 on 1 procs for 352 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52156108275 -3.52158806205 -3.52158806205 Force two-norm initial, final = 0.0181005 3.00839e-08 Force max component initial, final = 0.0102325 2.4971e-08 Final line search alpha, max atom move = 1 2.4971e-08 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81805 | 0.81805 | 0.81805 | 0.0 | 76.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041454 | 0.041454 | 0.041454 | 0.0 | 3.88 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.2071 | | | 19.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 460651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460651 -3.5217254 -3.5217254 -9.0065752 130.10388 -132.1702 -24.953397 -3.5217254 0 460700 -3.5217288 -3.5217288 0.038930464 0.46146824 -0.010852053 -0.3338248 -3.5217288 0 460800 -3.5217288 -3.5217288 -0.0056194467 -0.0017262739 -0.013499998 -0.0016320678 -3.5217288 0 460900 -3.5217288 -3.5217288 5.5872682e-05 0.00012214034 3.8755751e-05 6.7219533e-06 -3.5217288 0 461000 -3.5217288 -3.5217288 -4.6540981e-07 -4.8818596e-07 -9.7523831e-07 6.719485e-08 -3.5217288 0 461006 -3.5217288 -3.5217288 -1.5572059e-09 -5.2514699e-08 6.1823472e-09 4.1660734e-08 -3.5217288 0 Loop time of 1.04431 on 1 procs for 355 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52172544201 -3.52172880807 -3.52172880807 Force two-norm initial, final = 0.013825 2.43884e-11 Force max component initial, final = 0.00971402 4.89202e-12 Final line search alpha, max atom move = 0.5 2.44601e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80494 | 0.80494 | 0.80494 | 0.0 | 77.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046122 | 0.046122 | 0.046122 | 0.0 | 4.42 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.1926 | | | 18.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 461006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461006 -3.5209293 -3.5209293 53.214808 138.45768 -121.47697 142.66372 -3.5209293 0 461100 -3.5209558 -3.5209558 0.18705977 0.03001204 0.55597413 -0.024806856 -3.5209558 0 461200 -3.5209558 -3.5209558 -0.03094944 -0.020768964 -0.043878497 -0.028200858 -3.5209558 0 461300 -3.5209558 -3.5209558 0.0019839837 0.0012643884 0.0030216496 0.001665913 -3.5209558 0 461305 -3.5209558 -3.5209558 -0.00040659396 -0.00050715719 -0.00032789527 -0.00038472943 -3.5209558 0 Loop time of 1.22118 on 1 procs for 299 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52092931341 -3.52095582024 -3.52095582024 Force two-norm initial, final = 0.0189101 6.67189e-08 Force max component initial, final = 0.010485 3.72702e-08 Final line search alpha, max atom move = 1 3.72702e-08 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99536 | 0.99536 | 0.99536 | 0.0 | 81.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 2.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.03 Other | | 0.1957 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 461305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461305 -3.5191001 -3.5191001 123.57736 134.01666 -99.654222 336.36966 -3.5191001 0 461400 -3.5192284 -3.5192284 0.7080003 1.2420349 1.8128867 -0.9309207 -3.5192284 0 461500 -3.5192284 -3.5192284 0.0068847886 0.0086566352 -0.0044343449 0.016432076 -3.5192284 0 461600 -3.5192284 -3.5192284 1.2648021e-05 4.0694056e-05 4.6419175e-05 -4.9169168e-05 -3.5192284 0 461660 -3.5192284 -3.5192284 -2.4289585e-09 1.0361634e-07 -1.1561845e-07 4.7152313e-09 -3.5192284 0 Loop time of 1.24379 on 1 procs for 355 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51910009641 -3.51922843255 -3.51922843255 Force two-norm initial, final = 0.0334198 7.13162e-11 Force max component initial, final = 0.0247247 1.67605e-11 Final line search alpha, max atom move = 0.5 8.38027e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 81.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075455 | 0.075455 | 0.075455 | 0.0 | 6.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.04 Other | | 0.1538 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 461660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461660 -3.516479 -3.516479 184.96615 114.20347 -72.741953 513.43692 -3.516479 0 461700 -3.516748 -3.516748 4.6284928 18.591868 -9.7348437 5.0284545 -3.516748 0 461800 -3.516754 -3.516754 0.96864561 -1.6479176 2.6258088 1.9280457 -3.516754 0 461900 -3.516754 -3.516754 0.062128636 -0.0047119704 0.00035222793 0.19074565 -3.516754 0 462000 -3.516754 -3.516754 0.0051201354 0.0079494221 -0.0082206261 0.01563161 -3.516754 0 462015 -3.516754 -3.516754 4.0918295e-05 -0.00097785678 0.00025735903 0.00084325263 -3.516754 0 Loop time of 0.899332 on 1 procs for 355 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5164789854 -3.51675400573 -3.51675400573 Force two-norm initial, final = 0.0482046 6.15041e-07 Force max component initial, final = 0.0377515 1.85924e-07 Final line search alpha, max atom move = 0.5 9.29622e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73292 | 0.73292 | 0.73292 | 0.0 | 81.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032111 | 0.032111 | 0.032111 | 0.0 | 3.57 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Other | | 0.1336 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 462015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462015 -3.5134775 -3.5134775 221.23361 83.045568 -48.267559 628.92281 -3.5134775 0 462100 -3.5138688 -3.5138688 -3.7837489 -1.2916761 -6.4396831 -3.6198874 -3.5138688 0 462200 -3.5138691 -3.5138691 0.093331865 -0.51405496 0.80764605 -0.013595493 -3.5138691 0 462300 -3.5138691 -3.5138691 0.058118842 0.10503217 0.01388899 0.055435366 -3.5138691 0 462400 -3.5138691 -3.5138691 0.0014240902 0.0011315231 0.0017003331 0.0014404144 -3.5138691 0 462500 -3.5138691 -3.5138691 -1.7945447e-05 -2.5006798e-05 -1.0886483e-05 -1.794306e-05 -3.5138691 0 462600 -3.5138691 -3.5138691 1.5034316e-08 -7.5814225e-09 2.4034076e-09 5.0280963e-08 -3.5138691 0 462646 -3.5138691 -3.5138691 -1.7608802e-08 -1.8054638e-08 -3.3381889e-09 -3.143358e-08 -3.5138691 0 Loop time of 1.63012 on 1 procs for 631 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51347751024 -3.51386914449 -3.51386914449 Force two-norm initial, final = 0.0579539 2.72129e-12 Force max component initial, final = 0.0462643 2.31202e-12 Final line search alpha, max atom move = 1 2.31202e-12 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 81.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 6.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.05 Other | | 0.2027 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 462646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462646 -3.5104495 -3.5104495 232.8061 51.920737 -29.102449 675.6 -3.5104495 0 462700 -3.5108846 -3.5108846 -2.7767413 -8.1305295 -2.4121931 2.2124987 -3.5108846 0 462800 -3.5108865 -3.5108865 -0.010111072 0.0039520705 -0.026566272 -0.0077190156 -3.5108865 0 462900 -3.5108865 -3.5108865 0.0008059041 0.00071674996 -0.00011356053 0.0018145229 -3.5108865 0 463000 -3.5108865 -3.5108865 -2.7113635e-08 1.2100619e-06 -9.9004442e-07 -3.0135833e-07 -3.5108865 0 463001 -3.5108865 -3.5108865 -2.7113635e-08 1.2100619e-06 -9.9004442e-07 -3.0135833e-07 -3.5108865 0 Loop time of 0.836087 on 1 procs for 355 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51044953691 -3.51088648838 -3.51088648838 Force two-norm initial, final = 0.061679 2.92029e-10 Force max component initial, final = 0.0497265 8.91314e-11 Final line search alpha, max atom move = 0.5 4.45657e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71025 | 0.71025 | 0.71025 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041214 | 0.041214 | 0.041214 | 0.0 | 4.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.05 Other | | 0.08409 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 463001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463001 -3.5076076 -3.5076076 223.03672 18.935914 -16.298036 666.4723 -3.5076076 0 463100 -3.5080251 -3.5080251 0.026056472 -0.80145973 0.92808877 -0.048459631 -3.5080251 0 463200 -3.5080251 -3.5080251 -0.0077691145 -0.018732523 -0.0017353914 -0.002839429 -3.5080251 0 463290 -3.5080251 -3.5080251 -0.00011918375 -6.1734249e-05 -7.9655798e-05 -0.0002161612 -3.5080251 0 Loop time of 0.645521 on 1 procs for 289 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 = -3.50760755493 -3.50802507221 -3.50802507221 Force two-norm initial, final = 0.0604815 2.64286e-08 Force max component initial, final = 0.0490858 1.59192e-08 Final line search alpha, max atom move = 1 1.59192e-08 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55956 | 0.55956 | 0.55956 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022992 | 0.022992 | 0.022992 | 0.0 | 3.56 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.06 Other | | 0.06251 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 463290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463290 -3.5050423 -3.5050423 207.05254 1.5022019 -7.6706673 627.3261 -3.5050423 0 463300 -3.5053473 -3.5053473 -82.393128 -52.215487 41.705433 -236.66933 -3.5053473 0 463400 -3.505407 -3.505407 0.019418907 -0.11031241 2.748151 -2.5795819 -3.505407 0 463500 -3.505407 -3.505407 -0.0097498606 -0.010658003 -0.012488235 -0.0061033437 -3.505407 0 463600 -3.505407 -3.505407 -8.5560323e-05 3.8814486e-05 -3.4005573e-06 -0.0002920949 -3.505407 0 463664 -3.505407 -3.505407 -4.5898166e-07 -1.657836e-06 -7.6202846e-07 1.0429195e-06 -3.505407 0 Loop time of 0.937956 on 1 procs for 374 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50504229824 -3.50540702113 -3.50540702113 Force two-norm initial, final = 0.056586 1.16437e-09 Force max component initial, final = 0.0462318 2.5512e-10 Final line search alpha, max atom move = 0.5 1.2756e-10 Iterations, force evaluations = 374 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82433 | 0.82433 | 0.82433 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030155 | 0.030155 | 0.030155 | 0.0 | 3.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.05 Other | | 0.08287 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 463664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463664 -3.5027918 -3.5027918 185.20323 -10.376847 -2.8667566 568.8533 -3.5027918 0 463700 -3.503086 -3.503086 2.5516031 -3.7115773 -18.646751 30.013137 -3.503086 0 463800 -3.5030903 -3.5030903 -0.29933175 -0.036485745 -0.47536063 -0.38614888 -3.5030903 0 463900 -3.5030903 -3.5030903 -0.0084160939 0.0068228836 0.011446168 -0.043517334 -3.5030903 0 463994 -3.5030903 -3.5030903 -6.7128659e-05 8.9276551e-05 -0.00017084873 -0.0001198138 -3.5030903 0 Loop time of 0.720809 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50279177692 -3.50309025957 -3.50309025957 Force two-norm initial, final = 0.0510313 2.07545e-08 Force max component initial, final = 0.0419482 1.26051e-08 Final line search alpha, max atom move = 1 1.26051e-08 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59832 | 0.59832 | 0.59832 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030134 | 0.030134 | 0.030134 | 0.0 | 4.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.06 Other | | 0.0918 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 463994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463994 -3.5030026 -3.5030026 6.257064 1.4881521 -2.311931 19.594971 -3.5030026 0 464000 -3.503003 -3.503003 -2.1967798 -3.0782385 -4.7787186 1.2666178 -3.503003 0 464100 -3.503003 -3.503003 0.013617015 0.012894183 -0.023614104 0.051570965 -3.503003 0 464200 -3.503003 -3.503003 0.00036055268 0.00030143453 0.0006172876 0.00016293591 -3.503003 0 464300 -3.503003 -3.503003 -4.4576434e-07 1.3680234e-05 -2.679373e-06 -1.2338154e-05 -3.503003 0 464349 -3.503003 -3.503003 -1.5956737e-09 -2.4503035e-08 9.9951777e-09 9.7208358e-09 -3.503003 0 Loop time of 0.80962 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5030026316 -3.50300303669 -3.50300303669 Force two-norm initial, final = 0.00176323 1.66784e-11 Force max component initial, final = 0.0014458 3.39546e-12 Final line search alpha, max atom move = 0.5 1.69773e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66954 | 0.66954 | 0.66954 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035132 | 0.035132 | 0.035132 | 0.0 | 4.34 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.07 Other | | 0.1042 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 464349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464349 -3.5007757 -3.5007757 160.56241 -17.672104 -0.964229 500.32356 -3.5007757 0 464400 -3.5010055 -3.5010055 4.1735426 4.1614782 2.5346623 5.8244872 -3.5010055 0 464500 -3.5010061 -3.5010061 0.070471207 0.059598923 -0.049873428 0.20168813 -3.5010061 0 464600 -3.5010061 -3.5010061 0.00052790867 0.00031708504 -0.0011183727 0.0023850137 -3.5010061 0 464700 -3.5010061 -3.5010061 -4.9911467e-06 -6.6142104e-06 -1.0755638e-05 2.3964086e-06 -3.5010061 0 464704 -3.5010061 -3.5010061 1.141549e-07 -2.057971e-06 1.3723076e-06 1.0281281e-06 -3.5010061 0 Loop time of 0.909631 on 1 procs for 355 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5007756588 -3.50100613274 -3.50100613274 Force two-norm initial, final = 0.0446745 4.81815e-10 Force max component initial, final = 0.0369167 1.51937e-10 Final line search alpha, max atom move = 0.5 7.59684e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77469 | 0.77469 | 0.77469 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 3.67 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.06 Other | | 0.1009 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 464704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464704 -3.4991536 -3.4991536 134.6901 -22.810201 1.5362835 425.34423 -3.4991536 0 464800 -3.4993221 -3.4993221 1.0129484 5.5165633 2.682296 -5.1600141 -3.4993221 0 464900 -3.4993222 -3.4993222 0.081260588 -0.10613219 0.076717935 0.27319602 -3.4993222 0 465000 -3.4993222 -3.4993222 0.031843074 0.056788687 0.026179337 0.012561198 -3.4993222 0 465100 -3.4993222 -3.4993222 -0.00033653531 -0.00040743509 -0.00074087985 0.000138709 -3.4993222 0 465200 -3.4993222 -3.4993222 -6.0047406e-06 -1.7769202e-05 1.0026381e-05 -1.0271401e-05 -3.4993222 0 465300 -3.4993222 -3.4993222 -3.1760943e-08 -3.9298885e-08 -3.8975877e-08 -1.7008067e-08 -3.4993222 0 465384 -3.4993222 -3.4993222 -2.1794902e-09 -7.4191124e-09 2.5937195e-09 -1.7130777e-09 -3.4993222 0 Loop time of 2.01082 on 1 procs for 680 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49915359776 -3.49932224958 -3.49932224958 Force two-norm initial, final = 0.0379021 6.17786e-13 Force max component initial, final = 0.0314005 5.47981e-13 Final line search alpha, max atom move = 1 5.47981e-13 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 80.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065825 | 0.065825 | 0.065825 | 0.0 | 3.27 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.05 Other | | 0.3212 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 465384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465384 -3.497819 -3.497819 110.22488 -22.947056 1.1535118 352.46817 -3.497819 0 465400 -3.4979242 -3.4979242 -21.867536 -28.550803 -81.042757 43.990953 -3.4979242 0 465500 -3.497936 -3.497936 -0.097508087 0.097804014 0.054598855 -0.44492713 -3.497936 0 465600 -3.497936 -3.497936 -0.021059777 -0.032079392 -0.017306018 -0.013793919 -3.497936 0 465700 -3.497936 -3.497936 0.00060527905 -0.00013136345 -0.0012453741 0.0031925747 -3.497936 0 465739 -3.497936 -3.497936 6.3275178e-06 0.00012167685 -0.00032685702 0.00022416272 -3.497936 0 Loop time of 0.907413 on 1 procs for 355 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49781896961 -3.49793603097 -3.49793603097 Force two-norm initial, final = 0.0313287 6.3647e-08 Force max component initial, final = 0.0260322 2.41489e-08 Final line search alpha, max atom move = 0.5 1.20744e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76273 | 0.76273 | 0.76273 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 3.43 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.05 Other | | 0.1129 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 465739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465739 -3.4967574 -3.4967574 85.434818 -24.380245 0.20357219 280.48113 -3.4967574 0 465800 -3.4968323 -3.4968323 10.863707 2.171772 13.838544 16.580805 -3.4968323 0 465900 -3.4968327 -3.4968327 0.79552694 0.49170828 1.2232887 0.67158382 -3.4968327 0 466000 -3.4968327 -3.4968327 0.063436271 0.067433212 0.075446828 0.047428773 -3.4968327 0 466037 -3.4968327 -3.4968327 0.012241053 0.011834 0.015032603 0.0098565572 -3.4968327 0 Loop time of 0.951745 on 1 procs for 298 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 = -3.49675735112 -3.49683270592 -3.49683270592 Force two-norm initial, final = 0.0249192 1.6521e-06 Force max component initial, final = 0.0207234 1.11099e-06 Final line search alpha, max atom move = 1 1.11099e-06 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7593 | 0.7593 | 0.7593 | 0.0 | 79.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057998 | 0.057998 | 0.057998 | 0.0 | 6.09 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.05 Other | | 0.1339 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 466037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466037 -3.4959517 -3.4959517 65.862329 -16.957454 0.99182962 213.55261 -3.4959517 0 466100 -3.4959958 -3.4959958 -0.4179234 -0.32435156 -0.29404011 -0.63537854 -3.4959958 0 466200 -3.4959959 -3.4959959 -0.00048018849 -0.0038714103 -0.0005182181 0.0029490629 -3.4959959 0 466209 -3.4959959 -3.4959959 -0.0028238238 -0.0039266517 -0.010533767 0.0059889473 -3.4959959 0 Loop time of 0.333556 on 1 procs for 172 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49595172114 -3.49599586014 -3.49599586014 Force two-norm initial, final = 0.0189112 9.50994e-07 Force max component initial, final = 0.0157832 7.78696e-07 Final line search alpha, max atom move = 1 7.78696e-07 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27786 | 0.27786 | 0.27786 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 4.35 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.07 Other | | 0.04091 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108778 ave 108778 max 108778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108778 Ave neighs/atom = 937.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 466209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466209 -3.4953914 -3.4953914 44.321306 -13.587992 1.2105544 145.34136 -3.4953914 0 466300 -3.4954127 -3.4954127 0.12865794 0.62507222 -0.084047537 -0.15505087 -3.4954127 0 466400 -3.4954127 -3.4954127 0.060041366 0.023086404 0.045679824 0.11135787 -3.4954127 0 466500 -3.4954127 -3.4954127 -0.003244196 -0.002684635 -0.011433654 0.0043857013 -3.4954127 0 466582 -3.4954127 -3.4954127 -0.00070964789 -0.00027297056 -0.0011095711 -0.00074640199 -3.4954127 0 Loop time of 0.944547 on 1 procs for 373 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49539137378 -3.49541270782 -3.49541270782 Force two-norm initial, final = 0.0129276 2.36079e-07 Force max component initial, final = 0.0107444 8.20381e-08 Final line search alpha, max atom move = 0.5 4.10191e-08 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7968 | 0.7968 | 0.7968 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046317 | 0.046317 | 0.046317 | 0.0 | 4.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.016129 | 0.016129 | 0.016129 | 0.0 | 1.71 Other | | 0.08522 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 466582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466582 -3.4950698 -3.4950698 24.870742 -9.0331877 0.34460259 83.300811 -3.4950698 0 466600 -3.4950764 -3.4950764 -4.0311418 -5.1150644 -7.1366176 0.15825663 -3.4950764 0 466700 -3.4950769 -3.4950769 -0.051161774 0.209768 -0.039333857 -0.32391946 -3.4950769 0 466800 -3.4950769 -3.4950769 -0.00031246265 -0.0020333571 -0.00015352276 0.0012494919 -3.4950769 0 466900 -3.4950769 -3.4950769 -1.5480348e-05 1.00726e-05 -8.249706e-06 -4.8263938e-05 -3.4950769 0 466940 -3.4950769 -3.4950769 1.5873945e-07 1.9883384e-07 1.2110264e-07 1.5628188e-07 -3.4950769 0 Loop time of 0.998358 on 1 procs for 358 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49506979554 -3.49507691888 -3.49507691888 Force two-norm initial, final = 0.00741359 2.10925e-10 Force max component initial, final = 0.0061591 4.7225e-11 Final line search alpha, max atom move = 0.5 2.36125e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83067 | 0.83067 | 0.83067 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030444 | 0.030444 | 0.030444 | 0.0 | 3.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.1365 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 466940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466940 -3.494979 -3.494979 8.9775689 1.1759931 0.36506988 25.391644 -3.494979 0 467000 -3.4949796 -3.4949796 0.7544593 0.30737972 0.33768384 1.6183143 -3.4949796 0 467100 -3.4949796 -3.4949796 0.013432196 0.024095412 0.035078865 -0.018877688 -3.4949796 0 467200 -3.4949796 -3.4949796 -8.1375233e-05 -3.9088939e-05 -3.6653442e-05 -0.00016838332 -3.4949796 0 467296 -3.4949796 -3.4949796 6.9215239e-08 2.064259e-07 -2.7737995e-08 2.8957813e-08 -3.4949796 0 Loop time of 1.07211 on 1 procs for 356 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49497897438 -3.49497960518 -3.49497960518 Force two-norm initial, final = 0.00221807 5.15797e-10 Force max component initial, final = 0.00187759 9.22525e-11 Final line search alpha, max atom move = 0.5 4.61263e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86236 | 0.86236 | 0.86236 | 0.0 | 80.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084107 | 0.084107 | 0.084107 | 0.0 | 7.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.04 Other | | 0.1251 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 467296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467296 -3.4951186 -3.4951186 -12.927005 1.3878132 -3.8070787 -36.361751 -3.4951186 0 467300 -3.4951194 -3.4951194 -1.695002 1.4418398 -1.1140246 -5.4128213 -3.4951194 0 467400 -3.4951199 -3.4951199 -0.34293319 -0.30795891 -0.47713733 -0.24370333 -3.4951199 0 467500 -3.4951199 -3.4951199 0.0031006808 -0.00623343 -0.0093609928 0.024896465 -3.4951199 0 467600 -3.4951199 -3.4951199 0.0018297174 0.00091502529 0.0016755852 0.0028985417 -3.4951199 0 467652 -3.4951199 -3.4951199 1.8475002e-08 8.7972576e-07 -6.6159733e-07 -1.6270343e-07 -3.4951199 0 Loop time of 0.68024 on 1 procs for 356 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49511855298 -3.49511986974 -3.49511986974 Force two-norm initial, final = 0.00318637 1.49109e-08 Force max component initial, final = 0.00268887 3.00696e-09 Final line search alpha, max atom move = 0.5 1.50348e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57445 | 0.57445 | 0.57445 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027507 | 0.027507 | 0.027507 | 0.0 | 4.04 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.06 Other | | 0.0778 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 467652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467652 -3.4954903 -3.4954903 -27.917556 8.9597689 -1.5717592 -91.140678 -3.4954903 0 467700 -3.4954992 -3.4954992 0.24980317 -0.94734889 0.74715788 0.94960053 -3.4954992 0 467800 -3.4954993 -3.4954993 0.0026855359 0.0065587207 0.013703726 -0.012205839 -3.4954993 0 467900 -3.4954993 -3.4954993 -0.00012462368 -5.5492754e-05 -0.00027341813 -4.4960166e-05 -3.4954993 0 468000 -3.4954993 -3.4954993 2.0193851e-07 3.7987179e-08 2.4912539e-07 3.1870297e-07 -3.4954993 0 468100 -3.4954993 -3.4954993 -1.8201557e-09 -4.3810976e-09 -4.7986241e-10 -5.9950722e-10 -3.4954993 0 468200 -3.4954993 -3.4954993 1.4247222e-09 7.2452259e-10 2.5681597e-09 9.814844e-10 -3.4954993 0 468221 -3.4954993 -3.4954993 2.2379875e-11 7.2514219e-10 -3.5588613e-11 -6.2241396e-10 -3.4954993 0 Loop time of 1.09045 on 1 procs for 569 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 = -3.49549032076 -3.4954992572 -3.4954992572 Force two-norm initial, final = 0.00808832 9.81088e-14 Force max component initial, final = 0.00673932 5.36135e-14 Final line search alpha, max atom move = 1 5.36135e-14 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91434 | 0.91434 | 0.91434 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 4.29 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.07 Other | | 0.1283 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 468221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468221 -3.4961038 -3.4961038 -45.909882 11.258284 -1.4890259 -147.4989 -3.4961038 0 468300 -3.4961276 -3.4961276 1.594031 1.5832075 1.9654319 1.2334535 -3.4961276 0 468400 -3.4961276 -3.4961276 0.0003262001 -0.0037573472 -0.0018525059 0.0065884535 -3.4961276 0 468432 -3.4961276 -3.4961276 3.5401707e-05 -0.00013724538 -0.00013936269 0.00038281319 -3.4961276 0 Loop time of 0.393838 on 1 procs for 211 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 = -3.49610379448 -3.49612755742 -3.49612755742 Force two-norm initial, final = 0.0130705 5.0587e-08 Force max component initial, final = 0.0109055 2.83034e-08 Final line search alpha, max atom move = 1 2.83034e-08 Iterations, force evaluations = 211 421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33157 | 0.33157 | 0.33157 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 4.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.05 Other | | 0.0459 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 468432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468432 -3.4969655 -3.4969655 -63.037249 15.988972 -0.38828634 -204.71243 -3.4969655 0 468500 -3.4970115 -3.4970115 -1.1319923 -0.97612213 -0.90998643 -1.5098684 -3.4970115 0 468600 -3.4970116 -3.4970116 -0.07499056 -0.11907064 0.0043082426 -0.11020928 -3.4970116 0 468700 -3.4970116 -3.4970116 -0.00067766931 7.1339132e-05 -0.00158251 -0.00052183706 -3.4970116 0 468787 -3.4970116 -3.4970116 -6.2513111e-07 1.7478387e-05 -3.1494001e-05 1.2140221e-05 -3.4970116 0 Loop time of 0.990364 on 1 procs for 355 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49696550721 -3.49701155548 -3.49701155548 Force two-norm initial, final = 0.0181067 5.47443e-09 Force max component initial, final = 0.0151328 2.32758e-09 Final line search alpha, max atom move = 0.5 1.16379e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81457 | 0.81457 | 0.81457 | 0.0 | 82.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079844 | 0.079844 | 0.079844 | 0.0 | 8.06 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.04 Other | | 0.09541 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 468787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468787 -3.498088 -3.498088 -80.663051 18.390185 -0.49642592 -259.88291 -3.498088 0 468800 -3.4981566 -3.4981566 -59.251719 -58.423393 -47.113816 -72.217947 -3.4981566 0 468900 -3.4981639 -3.4981639 -0.052534365 -0.042963353 -0.15735114 0.042711399 -3.4981639 0 468942 -3.4981639 -3.4981639 -0.0039515081 -0.0052934685 -0.003912823 -0.0026482327 -3.4981639 0 Loop time of 0.589798 on 1 procs for 155 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49808804569 -3.49816386606 -3.49816386606 Force two-norm initial, final = 0.0230147 9.12235e-07 Force max component initial, final = 0.0192063 3.91069e-07 Final line search alpha, max atom move = 1 3.91069e-07 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48452 | 0.48452 | 0.48452 | 0.0 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045183 | 0.045183 | 0.045183 | 0.0 | 7.66 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.04 Other | | 0.05983 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 468942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468942 -3.4994877 -3.4994877 -97.346379 21.096879 0.2403957 -313.37641 -3.4994877 0 469000 -3.4996007 -3.4996007 -4.3730127 -0.84341055 -8.8177165 -3.4579111 -3.4996007 0 469100 -3.4996008 -3.4996008 -0.0077867992 -0.048548888 -0.030260789 0.05544928 -3.4996008 0 469187 -3.4996008 -3.4996008 -0.0010344466 -0.0024384705 0.00027589035 -0.00094075969 -3.4996008 0 Loop time of 0.75167 on 1 procs for 245 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49948771262 -3.49960084321 -3.49960084321 Force two-norm initial, final = 0.0278254 1.98295e-07 Force max component initial, final = 0.0231522 1.80076e-07 Final line search alpha, max atom move = 1 1.80076e-07 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65343 | 0.65343 | 0.65343 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031325 | 0.031325 | 0.031325 | 0.0 | 4.17 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.04 Other | | 0.06657 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 469187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469187 -3.501181 -3.501181 -116.08616 18.860566 0.083311007 -367.20236 -3.501181 0 469200 -3.501317 -3.501317 40.760454 31.147662 48.694314 42.439386 -3.501317 0 469300 -3.5013395 -3.5013395 3.5626927 2.4727031 2.916409 5.298966 -3.5013395 0 469400 -3.5013397 -3.5013397 0.062238228 0.20814484 0.063430514 -0.08486067 -3.5013397 0 469500 -3.5013397 -3.5013397 0.027000336 0.043280852 0.0015554615 0.036164695 -3.5013397 0 469600 -3.5013397 -3.5013397 -0.00015019943 -0.00022153438 -7.476701e-05 -0.00015429689 -3.5013397 0 469700 -3.5013397 -3.5013397 2.0402502e-06 2.0543195e-06 4.0498619e-06 1.6569339e-08 -3.5013397 0 469702 -3.5013397 -3.5013397 -8.7447527e-07 -7.3124418e-07 -1.0282629e-06 -8.6391868e-07 -3.5013397 0 Loop time of 0.959861 on 1 procs for 515 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 = -3.50118101215 -3.50133966695 -3.50133966695 Force two-norm initial, final = 0.0326521 1.37048e-10 Force max component initial, final = 0.0271182 7.59071e-11 Final line search alpha, max atom move = 1 7.59071e-11 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79529 | 0.79529 | 0.79529 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 4.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.1241 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 469702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469702 -3.5031813 -3.5031813 -134.67562 14.043099 0.6383201 -418.70829 -3.5031813 0 469800 -3.503392 -3.503392 -1.1548065 -0.63077103 -0.84991865 -1.9837298 -3.503392 0 469900 -3.5033922 -3.5033922 -0.69431702 -1.0421831 -0.81749645 -0.22327156 -3.5033922 0 470000 -3.5033922 -3.5033922 -0.041453198 -0.097632383 -0.0082465997 -0.01848061 -3.5033922 0 470045 -3.5033922 -3.5033922 0.0063316912 0.0029889293 0.0061769951 0.0098291493 -3.5033922 0 Loop time of 1.17794 on 1 procs for 343 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50318125155 -3.5033921735 -3.5033921735 Force two-norm initial, final = 0.0373165 1.69717e-06 Force max component initial, final = 0.0309077 7.25564e-07 Final line search alpha, max atom move = 1 7.25564e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98814 | 0.98814 | 0.98814 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 3.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.1483 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 470045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470045 -3.5054947 -3.5054947 -153.33526 6.2909343 2.9996326 -469.29636 -3.5054947 0 470100 -3.5057619 -3.5057619 -2.9435745 -6.2236981 2.5879284 -5.1949537 -3.5057619 0 470200 -3.505763 -3.505763 0.10591639 0.20172803 0.093028058 0.022993073 -3.505763 0 470275 -3.505763 -3.505763 0.000858282 0.00054170524 0.0035601547 -0.0015270139 -3.505763 0 Loop time of 0.533003 on 1 procs for 230 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50549470121 -3.50576301395 -3.50576301395 Force two-norm initial, final = 0.0418606 3.11878e-07 Force max component initial, final = 0.0346238 2.62525e-07 Final line search alpha, max atom move = 1 2.62525e-07 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42531 | 0.42531 | 0.42531 | 0.0 | 79.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034093 | 0.034093 | 0.034093 | 0.0 | 6.40 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.05 Other | | 0.07329 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 470275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470275 -3.5081095 -3.5081095 -168.63124 -6.4807216 5.7112359 -505.12423 -3.5081095 0 470300 -3.5084159 -3.5084159 16.319154 5.7689726 -25.971856 69.160345 -3.5084159 0 470400 -3.5084313 -3.5084313 0.76290869 1.2908237 0.50207829 0.49582406 -3.5084313 0 470500 -3.5084313 -3.5084313 -0.0029613856 0.03399742 -0.029792329 -0.013089248 -3.5084313 0 470600 -3.5084313 -3.5084313 -0.0021811598 -0.00092621715 -0.0033570298 -0.0022602324 -3.5084313 0 470631 -3.5084313 -3.5084313 -3.3705197e-08 6.1157459e-07 -1.2848421e-06 5.7215196e-07 -3.5084313 0 Loop time of 0.694681 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50810950554 -3.5084312939 -3.5084312939 Force two-norm initial, final = 0.0453411 9.97755e-09 Force max component initial, final = 0.0372454 2.59824e-09 Final line search alpha, max atom move = 0.5 1.29912e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030374 | 0.030374 | 0.030374 | 0.0 | 4.37 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.08 Other | | 0.08379 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 470631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470631 -3.5109713 -3.5109713 -178.31241 -20.529271 13.95399 -528.36195 -3.5109713 0 470700 -3.5113322 -3.5113322 -3.0903902 -1.7330522 -4.4643601 -3.0737582 -3.5113322 0 470800 -3.5113328 -3.5113328 0.0048776537 0.70533159 -0.87111533 0.1804167 -3.5113328 0 470900 -3.5113328 -3.5113328 0.0047021653 -0.0062184108 0.013380835 0.0069440716 -3.5113328 0 471000 -3.5113328 -3.5113328 0.00017378698 0.00011899628 0.00012973703 0.00027262764 -3.5113328 0 471100 -3.5113328 -3.5113328 4.1524713e-06 1.04168e-05 3.9937177e-06 -1.9531038e-06 -3.5113328 0 471200 -3.5113328 -3.5113328 -5.2900789e-09 -2.3674402e-08 2.1137737e-10 7.5927881e-09 -3.5113328 0 471252 -3.5113328 -3.5113328 7.1699006e-11 1.1462655e-09 -1.775937e-09 8.4476858e-10 -3.5113328 0 Loop time of 1.88281 on 1 procs for 621 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51097127468 -3.5113327565 -3.5113327565 Force two-norm initial, final = 0.0477135 1.83558e-13 Force max component initial, final = 0.0389345 1.3079e-13 Final line search alpha, max atom move = 1 1.3079e-13 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 5.35 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.2338 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 471252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471252 -3.513961 -3.513961 -182.01971 -42.184036 25.017907 -528.89301 -3.513961 0 471300 -3.5143255 -3.5143255 28.616949 46.806032 10.342377 28.70244 -3.5143255 0 471400 -3.5143326 -3.5143326 -1.4091034 -1.2350813 -3.9537768 0.96154784 -3.5143326 0 471500 -3.5143327 -3.5143327 -0.16825532 -0.23990077 -0.061219223 -0.20364596 -3.5143327 0 471600 -3.5143327 -3.5143327 0.0028742114 -0.0012639285 0.014767606 -0.0048810436 -3.5143327 0 471700 -3.5143327 -3.5143327 8.3862697e-07 2.8277303e-05 -3.4832496e-05 9.0710741e-06 -3.5143327 0 471738 -3.5143327 -3.5143327 -1.9644763e-06 4.6392174e-06 2.5259544e-06 -1.3058601e-05 -3.5143327 0 Loop time of 1.07969 on 1 procs for 486 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 = -3.51396103699 -3.51433267682 -3.51433267682 Force two-norm initial, final = 0.0481229 1.40957e-09 Force max component initial, final = 0.0389488 9.61757e-10 Final line search alpha, max atom move = 1 9.61757e-10 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88727 | 0.88727 | 0.88727 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066198 | 0.066198 | 0.066198 | 0.0 | 6.13 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.1255 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 471738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471738 -3.5168737 -3.5168737 -173.72364 -68.530137 41.767618 -494.40841 -3.5168737 0 471800 -3.517202 -3.517202 2.9296798 6.2687158 0.45751731 2.0628064 -3.517202 0 471900 -3.5172024 -3.5172024 0.0036738523 -0.5668314 0.65219564 -0.07434268 -3.5172024 0 472000 -3.5172024 -3.5172024 0.01672354 0.023399893 0.0040327388 0.022737988 -3.5172024 0 472094 -3.5172024 -3.5172024 -2.0529862e-06 -2.7729135e-05 7.5097687e-06 1.4060408e-05 -3.5172024 0 Loop time of 0.853001 on 1 procs for 356 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51687369365 -3.51720242739 -3.51720242739 Force two-norm initial, final = 0.0455017 7.30566e-08 Force max component initial, final = 0.0363863 1.28342e-08 Final line search alpha, max atom move = 0.5 6.4171e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73082 | 0.73082 | 0.73082 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030762 | 0.030762 | 0.030762 | 0.0 | 3.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.05 Other | | 0.0909 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 472094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472094 -3.5193915 -3.5193915 -150.73044 -97.935225 63.642511 -417.89861 -3.5193915 0 472100 -3.519546 -3.519546 12.787069 -98.467154 212.79525 -75.966885 -3.519546 0 472200 -3.519623 -3.519623 0.086478742 -0.67651957 0.67195157 0.26400423 -3.519623 0 472300 -3.519623 -3.519623 -0.0036940189 -0.0029228725 -0.0053325259 -0.0028266583 -3.519623 0 472400 -3.519623 -3.519623 -2.8609417e-07 2.2667851e-05 9.9928342e-06 -3.3518968e-05 -3.519623 0 472409 -3.519623 -3.519623 1.3967324e-06 7.0351733e-06 -4.9811484e-06 2.1361724e-06 -3.519623 0 Loop time of 0.75088 on 1 procs for 315 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51939149983 -3.51962304338 -3.51962304338 Force two-norm initial, final = 0.0391415 1.14359e-09 Force max component initial, final = 0.0307381 5.17233e-10 Final line search alpha, max atom move = 0.5 2.58616e-10 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64452 | 0.64452 | 0.64452 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 3.56 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.05 Other | | 0.07912 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 472409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472409 -3.5211604 -3.5211604 -107.64276 -129.55761 92.238543 -285.60922 -3.5211604 0 472500 -3.5212679 -3.5212679 0.10206122 0.14430268 0.01109612 0.15078486 -3.5212679 0 472600 -3.521268 -3.521268 -0.0093233046 -0.0098306434 0.0026715042 -0.020810775 -3.521268 0 472700 -3.521268 -3.521268 1.9928611e-05 -9.62658e-05 -0.00014921052 0.00030526215 -3.521268 0 472764 -3.521268 -3.521268 -5.9889308e-07 -6.3957146e-06 8.8847505e-06 -4.2857151e-06 -3.521268 0 Loop time of 0.734457 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5211603722 -3.52126795758 -3.52126795758 Force two-norm initial, final = 0.0287051 1.30085e-09 Force max component initial, final = 0.0209981 6.52865e-10 Final line search alpha, max atom move = 0.5 3.26432e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61455 | 0.61455 | 0.61455 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 4.10 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.06 Other | | 0.08925 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 472764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472764 -3.5219306 -3.5219306 -44.164009 -134.2987 120.50851 -118.70183 -3.5219306 0 472800 -3.5219505 -3.5219505 8.9117544 11.077467 11.258008 4.3997879 -3.5219505 0 472900 -3.5219511 -3.5219511 0.37837848 0.38658338 1.2163317 -0.46777963 -3.5219511 0 473000 -3.5219511 -3.5219511 -0.00090085522 0.0082278145 -0.0021221585 -0.0088082217 -3.5219511 0 473100 -3.5219511 -3.5219511 -4.3267055e-05 -5.064822e-05 4.2998618e-05 -0.00012215156 -3.5219511 0 473200 -3.5219511 -3.5219511 -1.8103672e-06 -1.6785505e-06 -5.715279e-06 1.962728e-06 -3.5219511 0 473300 -3.5219511 -3.5219511 -1.5503368e-08 -1.3880635e-08 -3.0820998e-08 -1.8084703e-09 -3.5219511 0 473380 -3.5219511 -3.5219511 -5.7277562e-10 -8.2358884e-10 -1.4996015e-09 6.0486353e-10 -3.5219511 0 Loop time of 1.42172 on 1 procs for 616 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 = -3.52193056226 -3.52195105969 -3.52195105969 Force two-norm initial, final = 0.0172176 2.07552e-13 Force max component initial, final = 0.00987071 1.10175e-13 Final line search alpha, max atom move = 1 1.10175e-13 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.21 | 1.21 | 1.21 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053764 | 0.053764 | 0.053764 | 0.0 | 3.78 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.157 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 473380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473380 -3.521736 -3.521736 14.364842 -133.89589 138.87228 38.118133 -3.521736 0 473400 -3.5217404 -3.5217404 -0.80827368 -6.0098596 1.7207774 1.8642612 -3.5217404 0 473500 -3.5217405 -3.5217405 0.024756769 0.034995803 0.013770054 0.025504449 -3.5217405 0 473600 -3.5217405 -3.5217405 -0.00082094995 0.00034724099 5.8023791e-05 -0.0028681146 -3.5217405 0 473649 -3.5217405 -3.5217405 0.00065830764 0.00039861521 0.00010943022 0.0014668775 -3.5217405 0 Loop time of 0.685124 on 1 procs for 269 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 = -3.52173602694 -3.52174052487 -3.52174052487 Force two-norm initial, final = 0.0146099 1.1879e-07 Force max component initial, final = 0.0102057 1.07799e-07 Final line search alpha, max atom move = 1 1.07799e-07 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58018 | 0.58018 | 0.58018 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035846 | 0.035846 | 0.035846 | 0.0 | 5.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.06 Other | | 0.06862 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 473649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473649 -3.5208726 -3.5208726 58.175855 -122.13332 143.14879 153.51209 -3.5208726 0 473700 -3.5209028 -3.5209028 -0.099761225 -0.053381639 0.35221464 -0.59811667 -3.5209028 0 473800 -3.5209029 -3.5209029 -0.47537319 -0.25177407 -0.47227964 -0.70206588 -3.5209029 0 473900 -3.5209029 -3.5209029 0.0036080117 -0.00034939416 0.0039036382 0.0072697912 -3.5209029 0 474000 -3.5209029 -3.5209029 -2.4686601e-05 2.7601682e-05 -4.2705881e-05 -5.8955602e-05 -3.5209029 0 474004 -3.5209029 -3.5209029 9.2165083e-08 6.0378139e-06 -1.3702752e-05 7.9414336e-06 -3.5209029 0 Loop time of 0.834405 on 1 procs for 355 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52087257764 -3.52090288236 -3.52090288236 Force two-norm initial, final = 0.0198314 6.6792e-09 Force max component initial, final = 0.0112819 1.52606e-09 Final line search alpha, max atom move = 0.5 7.63029e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69691 | 0.69691 | 0.69691 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029989 | 0.029989 | 0.029989 | 0.0 | 3.59 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.05 Other | | 0.1069 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 474004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474004 -3.5197011 -3.5197011 84.720525 -98.898777 135.45953 217.60082 -3.5197011 0 474100 -3.5197565 -3.5197565 1.0510982 0.88810166 1.8588853 0.40630762 -3.5197565 0 474200 -3.5197565 -3.5197565 0.0009571068 0.00045302173 0.00030491046 0.0021133882 -3.5197565 0 474300 -3.5197565 -3.5197565 1.3670385e-05 7.855105e-05 -3.2076123e-05 -5.4637722e-06 -3.5197565 0 474359 -3.5197565 -3.5197565 8.1523001e-09 -3.551487e-08 3.7510892e-08 2.2460878e-08 -3.5197565 0 Loop time of 0.846808 on 1 procs for 355 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51970110082 -3.51975654466 -3.51975654466 Force two-norm initial, final = 0.0235039 3.50849e-11 Force max component initial, final = 0.0159943 7.95291e-12 Final line search alpha, max atom move = 0.5 3.97646e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70261 | 0.70261 | 0.70261 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030961 | 0.030961 | 0.030961 | 0.0 | 3.66 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.1127 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 474359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474359 -3.5185006 -3.5185006 91.606576 -80.729594 119.59032 235.959 -3.5185006 0 474400 -3.5185611 -3.5185611 -8.3947516 -2.2988404 -16.971513 -5.9139011 -3.5185611 0 474500 -3.5185616 -3.5185616 -0.0082118374 -0.025074883 0.0020498339 -0.0016104635 -3.5185616 0 474600 -3.5185616 -3.5185616 -6.7423472e-05 5.00066e-05 -4.0751113e-05 -0.0002115259 -3.5185616 0 474700 -3.5185616 -3.5185616 -1.0005747e-06 -8.3525325e-07 -1.6913592e-06 -4.7511163e-07 -3.5185616 0 474742 -3.5185616 -3.5185616 9.0758733e-09 9.7253263e-08 -1.700529e-07 1.0002726e-07 -3.5185616 0 Loop time of 0.886855 on 1 procs for 383 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51850059584 -3.51856161284 -3.51856161284 Force two-norm initial, final = 0.0239485 2.46515e-11 Force max component initial, final = 0.0173475 1.25038e-11 Final line search alpha, max atom move = 0.5 6.2519e-12 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73367 | 0.73367 | 0.73367 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035872 | 0.035872 | 0.035872 | 0.0 | 4.04 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.1166 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 474742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474742 -3.5174374 -3.5174374 78.709165 -64.45827 94.539024 206.04674 -3.5174374 0 474800 -3.5174859 -3.5174859 1.0287306 -0.2788259 1.855818 1.5091998 -3.5174859 0 474900 -3.517486 -3.517486 0.0083553775 0.012782903 0.0077165958 0.0045666338 -3.517486 0 475000 -3.517486 -3.517486 0.00044804529 0.00076685602 0.00034945261 0.00022782725 -3.517486 0 475024 -3.517486 -3.517486 0.0001431911 -0.00018610849 0.00048238105 0.00013330073 -3.517486 0 Loop time of 0.628478 on 1 procs for 282 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51743739114 -3.51748597192 -3.51748597192 Force two-norm initial, final = 0.0207127 4.16381e-08 Force max component initial, final = 0.0151519 3.54776e-08 Final line search alpha, max atom move = 1 3.54776e-08 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53188 | 0.53188 | 0.53188 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 3.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.05 Other | | 0.07189 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 475024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475024 -3.5165989 -3.5165989 62.859629 -46.083855 70.217134 164.44561 -3.5165989 0 475100 -3.5166297 -3.5166297 -1.0070044 -1.8025994 0.7923457 -2.0107594 -3.5166297 0 475200 -3.5166297 -3.5166297 -0.068016918 -0.067484029 -0.081258098 -0.055308626 -3.5166297 0 475300 -3.5166297 -3.5166297 -0.00088493924 -0.0002138723 -0.00093989186 -0.0015010536 -3.5166297 0 475327 -3.5166297 -3.5166297 -0.00030561489 0.00023662877 -0.00094828758 -0.00020518586 -3.5166297 0 Loop time of 0.744399 on 1 procs for 303 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51659890219 -3.51662970853 -3.51662970853 Force two-norm initial, final = 0.0162845 7.42658e-08 Force max component initial, final = 0.0120953 6.97573e-08 Final line search alpha, max atom move = 1 6.97573e-08 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63837 | 0.63837 | 0.63837 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 3.68 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.07801 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 475327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475327 -3.5160352 -3.5160352 42.48376 -28.251922 44.639982 111.06322 -3.5160352 0 475400 -3.5160495 -3.5160495 0.11557297 0.20586189 -0.029344851 0.17020186 -3.5160495 0 475500 -3.5160495 -3.5160495 0.00027274125 0.00046892204 -4.0000779e-05 0.00038930249 -3.5160495 0 475600 -3.5160495 -3.5160495 5.9707104e-09 9.0134016e-07 -2.2884236e-06 1.4049955e-06 -3.5160495 0 475700 -3.5160495 -3.5160495 -3.6325137e-07 -6.6588329e-07 -1.7421195e-07 -2.4965886e-07 -3.5160495 0 475800 -3.5160495 -3.5160495 -6.8298562e-08 -1.1023645e-07 -1.0369843e-07 9.0391878e-09 -3.5160495 0 475900 -3.5160495 -3.5160495 -2.0177981e-08 -1.3413784e-08 -3.8265743e-08 -8.8544178e-09 -3.5160495 0 475974 -3.5160495 -3.5160495 -3.4802843e-09 -4.7500396e-09 1.2025808e-09 -6.8933941e-09 -3.5160495 0 Loop time of 1.77879 on 1 procs for 647 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51603524334 -3.51604945571 -3.51604945571 Force two-norm initial, final = 0.0108887 9.70253e-13 Force max component initial, final = 0.00817027 5.07098e-13 Final line search alpha, max atom move = 1 5.07098e-13 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070638 | 0.070638 | 0.070638 | 0.0 | 3.97 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.05 Other | | 0.2346 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 475974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475974 -3.5157698 -3.5157698 19.110974 -15.074994 20.289881 52.118035 -3.5157698 0 476000 -3.515773 -3.515773 1.66009 1.3668821 2.0370762 1.5763115 -3.515773 0 476100 -3.5157731 -3.5157731 0.0082776795 0.013491801 0.016589969 -0.0052487317 -3.5157731 0 476200 -3.5157731 -3.5157731 -0.0012516729 -0.0012572114 -0.0015566839 -0.00094112336 -3.5157731 0 476300 -3.5157731 -3.5157731 6.3149567e-05 3.0345305e-05 0.00011885625 4.0247146e-05 -3.5157731 0 476330 -3.5157731 -3.5157731 6.3097034e-08 8.5665852e-08 1.3669858e-07 -3.3073334e-08 -3.5157731 0 Loop time of 0.887497 on 1 procs for 356 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51576984209 -3.51577307865 -3.51577307865 Force two-norm initial, final = 0.00514523 1.61554e-09 Force max component initial, final = 0.00383447 3.49971e-10 Final line search alpha, max atom move = 0.5 1.74986e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71601 | 0.71601 | 0.71601 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032715 | 0.032715 | 0.032715 | 0.0 | 3.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.05 Other | | 0.1382 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 476330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476330 -3.515811 -3.515811 -3.1053775 0.078764974 -2.6978792 -6.6970182 -3.515811 0 476400 -3.5158111 -3.5158111 0.058212966 0.073923845 0.067577694 0.033137358 -3.5158111 0 476500 -3.5158111 -3.5158111 -0.0013830103 0.0034638395 -0.00077544463 -0.0068374258 -3.5158111 0 476600 -3.5158111 -3.5158111 -4.9121247e-05 -5.859047e-05 -6.077132e-05 -2.800195e-05 -3.5158111 0 476685 -3.5158111 -3.5158111 2.1010109e-09 5.2245714e-08 5.2462659e-07 -5.7056927e-07 -3.5158111 0 Loop time of 1.00116 on 1 procs for 355 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5158110168 -3.51581106237 -3.51581106237 Force two-norm initial, final = 0.000621905 1.50224e-10 Force max component initial, final = 0.000492745 4.19806e-11 Final line search alpha, max atom move = 0.5 2.09903e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82967 | 0.82967 | 0.82967 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 3.00 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.1407 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 476685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476685 -3.5161556 -3.5161556 -23.898317 16.385558 -24.657487 -63.423023 -3.5161556 0 476700 -3.51616 -3.51616 10.991324 20.148495 6.9723938 5.8530828 -3.51616 0 476800 -3.5161604 -3.5161604 0.085855716 0.052697011 0.075052273 0.12981786 -3.5161604 0 476900 -3.5161604 -3.5161604 0.004756221 0.0080692858 0.0057870893 0.0004122877 -3.5161604 0 477000 -3.5161604 -3.5161604 -3.0208407e-05 0.00069876836 0.00023885502 -0.0010282486 -3.5161604 0 477047 -3.5161604 -3.5161604 -2.246571e-05 3.5588514e-06 4.9095193e-06 -7.5865502e-05 -3.5161604 0 Loop time of 0.911777 on 1 procs for 362 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51615559969 -3.51616040537 -3.51616040537 Force two-norm initial, final = 0.0061892 2.14048e-08 Force max component initial, final = 0.00466642 5.58195e-09 Final line search alpha, max atom move = 0.5 2.79097e-09 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73605 | 0.73605 | 0.73605 | 0.0 | 80.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046899 | 0.046899 | 0.046899 | 0.0 | 5.14 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.05 Other | | 0.1282 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 477047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477047 -3.5167941 -3.5167941 -45.544638 30.724321 -47.733429 -119.62481 -3.5167941 0 477100 -3.5168108 -3.5168108 -2.0516868 -1.6239613 -0.30582223 -4.2252768 -3.5168108 0 477200 -3.516811 -3.516811 -0.15077692 -0.23605456 -0.07526321 -0.14101299 -3.516811 0 477300 -3.516811 -3.516811 -0.0084513007 -0.015083847 -0.01143348 0.0011634249 -3.516811 0 Loop time of 0.503203 on 1 procs for 253 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 = -3.51679412895 -3.51681099297 -3.51681099297 Force two-norm initial, final = 0.0116278 1.90996e-06 Force max component initial, final = 0.00880092 1.10954e-06 Final line search alpha, max atom move = 1 1.10954e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4192 | 0.4192 | 0.4192 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 4.39 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.07 Other | | 0.06151 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 477300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477300 -3.5176972 -3.5176972 -60.552298 48.251644 -68.166284 -161.74225 -3.5176972 0 477400 -3.5177299 -3.5177299 -0.18773595 -0.20297973 -0.37002164 0.0097935147 -3.5177299 0 477500 -3.5177299 -3.5177299 -0.0052823144 -0.0025764276 -0.0069771149 -0.0062934006 -3.5177299 0 477600 -3.5177299 -3.5177299 -1.6254663e-05 -5.8334725e-06 -1.6522608e-05 -2.6407908e-05 -3.5177299 0 477631 -3.5177299 -3.5177299 2.3932828e-06 1.633622e-06 2.9115094e-06 2.6347169e-06 -3.5177299 0 Loop time of 0.684533 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51769723014 -3.51772992802 -3.51772992802 Force two-norm initial, final = 0.0160525 3.93464e-10 Force max component initial, final = 0.011898 2.14146e-10 Final line search alpha, max atom move = 1 2.14146e-10 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56967 | 0.56967 | 0.56967 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029124 | 0.029124 | 0.029124 | 0.0 | 4.25 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.07 Other | | 0.08516 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 477631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477631 -3.5188028 -3.5188028 -73.879685 62.665427 -88.992232 -195.31225 -3.5188028 0 477700 -3.5188514 -3.5188514 -0.31203011 0.40985682 -1.5635388 0.21759167 -3.5188514 0 477800 -3.5188514 -3.5188514 0.060711274 0.079426955 0.040913486 0.061793383 -3.5188514 0 477900 -3.5188514 -3.5188514 -0.0019716028 -0.0006071712 0.00076842046 -0.0060760576 -3.5188514 0 477986 -3.5188514 -3.5188514 2.6618166e-07 -2.4195346e-07 -1.4861218e-05 1.5901716e-05 -3.5188514 0 Loop time of 0.754614 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51880280118 -3.51885139076 -3.51885139076 Force two-norm initial, final = 0.0196369 8.03866e-09 Force max component initial, final = 0.0143649 1.54442e-09 Final line search alpha, max atom move = 0.5 7.72208e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62812 | 0.62812 | 0.62812 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 4.13 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.0948 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 477986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477986 -3.5200058 -3.5200058 -81.987059 78.528823 -108.54796 -215.94204 -3.5200058 0 478000 -3.520057 -3.520057 6.5834629 14.330196 14.324553 -8.9043607 -3.520057 0 478100 -3.5200634 -3.5200634 -0.21078657 0.32956353 -0.97732509 0.015401836 -3.5200634 0 478200 -3.5200634 -3.5200634 -0.0046835467 -0.013671771 0.0077522626 -0.0081311313 -3.5200634 0 478300 -3.5200634 -3.5200634 0.00013626566 0.00012068213 0.00012964486 0.00015846999 -3.5200634 0 478341 -3.5200634 -3.5200634 -6.0173279e-07 2.4090643e-06 4.320635e-07 -4.6463262e-06 -3.5200634 0 Loop time of 1.2335 on 1 procs for 355 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52000580273 -3.52006338235 -3.52006338235 Force two-norm initial, final = 0.0219713 9.29247e-10 Force max component initial, final = 0.0158789 3.41678e-10 Final line search alpha, max atom move = 0.5 1.70839e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99305 | 0.99305 | 0.99305 | 0.0 | 80.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060392 | 0.060392 | 0.060392 | 0.0 | 4.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.04 Other | | 0.1794 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 478341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478341 -3.5211285 -3.5211285 -72.893259 97.232464 -125.10923 -190.80301 -3.5211285 0 478400 -3.5211769 -3.5211769 1.4302434 -1.8308523 3.8272209 2.2943614 -3.5211769 0 478500 -3.5211769 -3.5211769 0.020298912 0.019196297 0.010571557 0.03112888 -3.5211769 0 478600 -3.5211769 -3.5211769 8.0802308e-06 2.2488807e-05 9.7644746e-06 -8.0125891e-06 -3.5211769 0 478685 -3.5211769 -3.5211769 -1.5509898e-07 -8.7970616e-07 1.3189827e-06 -9.0457342e-07 -3.5211769 0 Loop time of 0.813341 on 1 procs for 344 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52112846612 -3.52117692412 -3.52117692412 Force two-norm initial, final = 0.021103 1.37318e-10 Force max component initial, final = 0.0140271 9.69633e-11 Final line search alpha, max atom move = 1 9.69633e-11 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69427 | 0.69427 | 0.69427 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030014 | 0.030014 | 0.030014 | 0.0 | 3.69 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.05 Other | | 0.08853 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 478685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478685 -3.5218953 -3.5218953 -48.203805 118.08029 -134.96629 -127.72542 -3.5218953 0 478700 -3.5219161 -3.5219161 -27.661097 -35.977878 -27.755197 -19.250215 -3.5219161 0 478800 -3.5219185 -3.5219185 0.20126361 0.49526442 -0.15447462 0.26300101 -3.5219185 0 478900 -3.5219186 -3.5219186 -0.029589394 -0.075520569 -0.084785311 0.071537698 -3.5219186 0 479000 -3.5219186 -3.5219186 -6.1711531e-05 -0.00075672689 0.00051991228 5.1680025e-05 -3.5219186 0 479060 -3.5219186 -3.5219186 3.441078e-05 4.0984216e-05 8.8638275e-05 -2.639015e-05 -3.5219186 0 Loop time of 1.38572 on 1 procs for 375 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52189530716 -3.52191855042 -3.52191855042 Force two-norm initial, final = 0.0176958 9.03788e-09 Force max component initial, final = 0.00992024 6.51569e-09 Final line search alpha, max atom move = 1 6.51569e-09 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065491 | 0.065491 | 0.065491 | 0.0 | 4.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.04 Other | | 0.1763 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 479060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479060 -3.5219684 -3.5219684 -3.3058944 134.45328 -135.52763 -8.8433295 -3.5219684 0 479100 -3.5219712 -3.5219712 -0.05752677 0.078031596 -0.45837753 0.20776563 -3.5219712 0 479200 -3.5219712 -3.5219712 0.00032032362 0.00084172673 0.00065021575 -0.00053097162 -3.5219712 0 479294 -3.5219712 -3.5219712 -3.8939184e-05 -1.232005e-05 2.490016e-05 -0.00012939766 -3.5219712 0 Loop time of 0.430799 on 1 procs for 234 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 = -3.52196841886 -3.5219712367 -3.5219712367 Force two-norm initial, final = 0.014054 1.09946e-08 Force max component initial, final = 0.00996022 9.50974e-09 Final line search alpha, max atom move = 1 9.50974e-09 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36109 | 0.36109 | 0.36109 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018163 | 0.018163 | 0.018163 | 0.0 | 4.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.06 Other | | 0.05121 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 479294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479294 -3.521062 -3.521062 60.338263 142.56515 -123.85723 162.30687 -3.521062 0 479300 -3.5210871 -3.5210871 -35.695096 -66.489307 -13.336139 -27.259842 -3.5210871 0 479400 -3.5210956 -3.5210956 1.4241306 0.5155891 1.9535782 1.8032247 -3.5210956 0 479500 -3.5210956 -3.5210956 -0.0012937621 -0.00066761057 -0.0022912886 -0.00092238728 -3.5210956 0 479600 -3.5210956 -3.5210956 -5.5712166e-06 2.1172344e-05 -2.1856538e-05 -1.6029456e-05 -3.5210956 0 479649 -3.5210956 -3.5210956 1.543447e-07 -3.3684534e-06 1.4798501e-06 2.3516374e-06 -3.5210956 0 Loop time of 0.658948 on 1 procs for 355 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52106195751 -3.52109562398 -3.52109562398 Force two-norm initial, final = 0.0204578 9.13e-10 Force max component initial, final = 0.0119282 2.47537e-10 Final line search alpha, max atom move = 0.5 1.23768e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02719 | 0.02719 | 0.02719 | 0.0 | 4.13 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.0783 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 479649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479649 -3.5191285 -3.5191285 131.21239 137.95016 -100.71602 356.40304 -3.5191285 0 479700 -3.5192715 -3.5192715 5.5410151 -0.22848986 8.4677188 8.3838163 -3.5192715 0 479800 -3.5192719 -3.5192719 0.060729365 0.031083853 0.83760657 -0.68650232 -3.5192719 0 479900 -3.5192719 -3.5192719 0.0092326137 0.019395179 0.0030609457 0.0052417159 -3.5192719 0 480000 -3.5192719 -3.5192719 -0.00031936892 -0.0003186921 -0.0003024031 -0.00033701156 -3.5192719 0 480005 -3.5192719 -3.5192719 9.3477884e-07 3.3636304e-05 -2.6302507e-05 -4.5294614e-06 -3.5192719 0 Loop time of 0.767063 on 1 procs for 356 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5191284638 -3.5192718585 -3.5192718585 Force two-norm initial, final = 0.0352555 3.84515e-08 Force max component initial, final = 0.0261965 6.86653e-09 Final line search alpha, max atom move = 0.5 3.43326e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66072 | 0.66072 | 0.66072 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 3.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.07697 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 480005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480005 -3.5164317 -3.5164317 188.99384 114.80224 -74.220748 526.40001 -3.5164317 0 480100 -3.5167239 -3.5167239 0.41921994 0.18840718 0.2716464 0.79760623 -3.5167239 0 480200 -3.5167239 -3.5167239 0.017352901 0.0097187331 0.017872564 0.024467405 -3.5167239 0 480300 -3.5167239 -3.5167239 0.0016456434 0.00055332237 0.0019839931 0.0023996146 -3.5167239 0 480360 -3.5167239 -3.5167239 -4.1266316e-07 -5.532914e-05 7.9288339e-05 -2.5197188e-05 -3.5167239 0 Loop time of 0.724716 on 1 procs for 355 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5164316735 -3.51672391098 -3.51672391098 Force two-norm initial, final = 0.0495094 1.31049e-08 Force max component initial, final = 0.0387043 5.83327e-09 Final line search alpha, max atom move = 0.5 2.91664e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61672 | 0.61672 | 0.61672 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028416 | 0.028416 | 0.028416 | 0.0 | 3.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.07908 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 480360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480360 -3.5133889 -3.5133889 223.64154 83.391531 -49.112359 636.64546 -3.5133889 0 480400 -3.5137846 -3.5137846 -6.194828 3.1481348 -17.427068 -4.3055507 -3.5137846 0 480500 -3.5137917 -3.5137917 0.22571379 -0.56248315 1.3544562 -0.11483163 -3.5137917 0 480600 -3.5137917 -3.5137917 0.015647842 -0.022631008 -0.030079225 0.09965376 -3.5137917 0 480700 -3.5137917 -3.5137917 -0.0024270039 0.0087468063 0.0096579778 -0.025685796 -3.5137917 0 480720 -3.5137917 -3.5137917 1.9248439e-05 -4.3915951e-05 -9.1628291e-06 0.0001108241 -3.5137917 0 Loop time of 0.671978 on 1 procs for 360 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51338894764 -3.51379172977 -3.51379172977 Force two-norm initial, final = 0.0587724 4.14972e-07 Force max component initial, final = 0.0468328 8.75436e-08 Final line search alpha, max atom move = 0.5 4.37718e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56158 | 0.56158 | 0.56158 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028147 | 0.028147 | 0.028147 | 0.0 | 4.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.06 Other | | 0.08174 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 480720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480720 -3.510339 -3.510339 236.30188 53.953433 -29.359712 684.31192 -3.510339 0 480800 -3.5107846 -3.5107846 -4.2593064 -1.5147895 -7.4862141 -3.7769156 -3.5107846 0 480900 -3.5107849 -3.5107849 -0.35222231 0.12711563 -0.43040349 -0.75337905 -3.5107849 0 480983 -3.5107849 -3.5107849 0.0057799652 0.026461349 -0.0023011035 -0.0068203494 -3.5107849 0 Loop time of 1.02814 on 1 procs for 263 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5103390056 -3.51078493684 -3.51078493684 Force two-norm initial, final = 0.0624263 2.4678e-06 Force max component initial, final = 0.0503685 1.94914e-06 Final line search alpha, max atom move = 1 1.94914e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8646 | 0.8646 | 0.8646 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035428 | 0.035428 | 0.035428 | 0.0 | 3.45 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.04 Other | | 0.1277 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 480983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480983 -3.5074914 -3.5074914 224.17502 19.140017 -16.794893 670.17994 -3.5074914 0 481000 -3.5078846 -3.5078846 70.744513 167.31722 32.665804 12.250515 -3.5078846 0 481100 -3.5079125 -3.5079125 -1.1632781 2.2209815 -6.9477216 1.2369058 -3.5079125 0 481200 -3.5079127 -3.5079127 -0.45153703 -0.19638268 -0.86335065 -0.29487775 -3.5079127 0 481300 -3.5079127 -3.5079127 -0.0077531605 -0.016245133 -0.085214739 0.078200391 -3.5079127 0 481400 -3.5079127 -3.5079127 -0.0017453537 -0.0013773622 -0.001550459 -0.0023082398 -3.5079127 0 481487 -3.5079127 -3.5079127 1.7704146e-05 1.1310695e-05 -0.00015116748 0.00019296922 -3.5079127 0 Loop time of 1.76086 on 1 procs for 504 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50749136261 -3.50791270149 -3.50791270149 Force two-norm initial, final = 0.0608069 1.82637e-08 Force max component initial, final = 0.0493599 1.42116e-08 Final line search alpha, max atom move = 1 1.42116e-08 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3756 | 1.3756 | 1.3756 | 0.0 | 78.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072889 | 0.072889 | 0.072889 | 0.0 | 4.14 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.04 Other | | 0.3115 | | | 17.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 481487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481487 -3.5049261 -3.5049261 206.68254 0.21003993 -8.5557727 628.39335 -3.5049261 0 481500 -3.5052444 -3.5052444 94.050305 162.72627 27.972383 91.452262 -3.5052444 0 481600 -3.5052918 -3.5052918 0.54885303 -0.61030757 -0.53535686 2.7922235 -3.5052918 0 481700 -3.5052919 -3.5052919 0.094670153 0.17353431 0.017420852 0.093055294 -3.5052919 0 481800 -3.5052919 -3.5052919 -0.0036228209 0.0049087066 -0.010181728 -0.0055954416 -3.5052919 0 481842 -3.5052919 -3.5052919 -7.2029426e-06 0.00034167276 0.00014006282 -0.00050334441 -3.5052919 0 Loop time of 0.755437 on 1 procs for 355 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50492609167 -3.50529187672 -3.50529187672 Force two-norm initial, final = 0.056682 1.86348e-07 Force max component initial, final = 0.0463116 3.70943e-08 Final line search alpha, max atom move = 0.5 1.85472e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64283 | 0.64283 | 0.64283 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030282 | 0.030282 | 0.030282 | 0.0 | 4.01 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.07 Other | | 0.0817 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 481842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481842 -3.5026793 -3.5026793 185.17527 -10.287194 -3.3221252 569.13513 -3.5026793 0 481900 -3.5029775 -3.5029775 -7.3168548 -9.7640481 3.9512142 -16.13773 -3.5029775 0 482000 -3.5029779 -3.5029779 -0.013337876 0.029956164 0.0044705385 -0.07444033 -3.5029779 0 482100 -3.5029779 -3.5029779 -0.000862153 0.00072826593 0.0016750551 -0.00498978 -3.5029779 0 482198 -3.5029779 -3.5029779 -1.2504361e-07 9.7027812e-07 -6.0207646e-07 -7.4333247e-07 -3.5029779 0 Loop time of 0.889873 on 1 procs for 356 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50267927556 -3.50297786514 -3.50297786514 Force two-norm initial, final = 0.0510463 4.87622e-09 Force max component initial, final = 0.0419701 1.0195e-09 Final line search alpha, max atom move = 0.5 5.09751e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74361 | 0.74361 | 0.74361 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033495 | 0.033495 | 0.033495 | 0.0 | 3.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.07 Other | | 0.112 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 482198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482198 -3.5029785 -3.5029785 -0.045604775 -0.010804167 0.016609839 -0.14262 -3.5029785 0 482200 -3.5029785 -3.5029785 -0.064326347 -0.10285711 -0.13449727 0.04437534 -3.5029785 0 482259 -3.5029785 -3.5029785 0.00015964134 0.00021852954 -0.00012853098 0.00038892547 -3.5029785 0 Loop time of 0.125534 on 1 procs for 61 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 = -3.50297850529 -3.50297850531 -3.50297850531 Force two-norm initial, final = 1.28296e-05 5.58901e-08 Force max component initial, final = 1.05234e-05 2.86973e-08 Final line search alpha, max atom move = 1 2.86973e-08 Iterations, force evaluations = 61 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10437 | 0.10437 | 0.10437 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055218 | 0.0055218 | 0.0055218 | 0.0 | 4.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.07 Other | | 0.01553 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 482259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482259 -3.5007556 -3.5007556 160.266 -17.736936 -0.93778494 499.47273 -3.5007556 0 482300 -3.5009827 -3.5009827 20.59151 41.203361 -0.94418771 21.515356 -3.5009827 0 482400 -3.5009853 -3.5009853 1.783845 0.81424111 0.89762427 3.6396697 -3.5009853 0 482500 -3.5009853 -3.5009853 0.10931941 0.040691182 0.073200385 0.21406666 -3.5009853 0 482600 -3.5009853 -3.5009853 0.0029699451 0.0045112877 0.0024369112 0.0019616362 -3.5009853 0 482700 -3.5009853 -3.5009853 3.2203931e-05 1.8705961e-06 9.9594162e-05 -4.852965e-06 -3.5009853 0 482800 -3.5009853 -3.5009853 4.8121786e-07 7.1818954e-07 2.9158771e-07 4.3387632e-07 -3.5009853 0 482827 -3.5009853 -3.5009853 -4.0444327e-08 -4.8623002e-08 -5.2893568e-08 -1.9816411e-08 -3.5009853 0 Loop time of 1.4321 on 1 procs for 568 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50075561631 -3.50098532236 -3.50098532236 Force two-norm initial, final = 0.0445967 6.70531e-12 Force max component initial, final = 0.0368541 3.9046e-12 Final line search alpha, max atom move = 1 3.9046e-12 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065448 | 0.065448 | 0.065448 | 0.0 | 4.57 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.1716 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 482827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482827 -3.499137 -3.499137 134.4027 -22.829173 1.5506983 424.48659 -3.499137 0 482900 -3.4993049 -3.4993049 -1.1750968 -1.3433421 -1.5981074 -0.58384105 -3.4993049 0 483000 -3.499305 -3.499305 -0.01805122 0.016131476 -0.032048408 -0.038236729 -3.499305 0 483100 -3.499305 -3.499305 -0.0011961971 -0.0017388904 -0.0014287893 -0.00042091172 -3.499305 0 483182 -3.499305 -3.499305 1.349505e-08 8.3412991e-08 -2.5750147e-07 2.1457363e-07 -3.499305 0 Loop time of 0.683178 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49913699948 -3.49930499102 -3.49930499102 Force two-norm initial, final = 0.0378245 1.3652e-10 Force max component initial, final = 0.0313374 2.56558e-11 Final line search alpha, max atom move = 0.5 1.28279e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57053 | 0.57053 | 0.57053 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 4.29 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.07 Other | | 0.08269 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 483182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483182 -3.4978056 -3.4978056 109.95145 -22.934035 1.1601977 351.6282 -3.4978056 0 483200 -3.4979124 -3.4979124 -9.9869663 6.179818 -14.5021 -21.638617 -3.4979124 0 483300 -3.4979221 -3.4979221 -0.62334977 1.0665545 -1.2798647 -1.6567391 -3.4979221 0 483400 -3.4979221 -3.4979221 0.0043891366 -0.0068586959 -0.015398382 0.035424487 -3.4979221 0 483500 -3.4979221 -3.4979221 0.0014988465 0.0087353716 0.0052922493 -0.0095310814 -3.4979221 0 483600 -3.4979221 -3.4979221 -0.00017525074 -0.00033022035 -0.00011576764 -7.9764219e-05 -3.4979221 0 483700 -3.4979221 -3.4979221 -9.7844666e-07 -1.1164903e-06 -6.4814104e-07 -1.1707086e-06 -3.4979221 0 483800 -3.4979221 -3.4979221 -5.1946256e-09 -4.032e-09 -5.0393599e-09 -6.5125168e-09 -3.4979221 0 483861 -3.4979221 -3.4979221 1.4314373e-09 -5.2976329e-10 1.509552e-09 3.3145232e-09 -3.4979221 0 Loop time of 1.68952 on 1 procs for 679 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 = -3.49780561656 -3.49792213718 -3.49792213718 Force two-norm initial, final = 0.0312533 3.23329e-13 Force max component initial, final = 0.0259703 2.44803e-13 Final line search alpha, max atom move = 1 2.44803e-13 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060941 | 0.060941 | 0.060941 | 0.0 | 3.61 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1942 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 483861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483861 -3.4967471 -3.4967471 85.175825 -24.346743 0.20523907 279.66898 -3.4967471 0 483900 -3.4968215 -3.4968215 -4.3429747 -5.885218 -4.6367342 -2.5069719 -3.4968215 0 484000 -3.496822 -3.496822 -0.073388092 -0.015838612 -0.10867729 -0.095648379 -3.496822 0 484100 -3.496822 -3.496822 -0.001209187 -0.0014230396 -0.0042764158 0.0020718944 -3.496822 0 484200 -3.496822 -3.496822 -1.7845767e-05 -4.2570663e-06 6.1265486e-05 -0.00011054572 -3.496822 0 484300 -3.496822 -3.496822 1.3512573e-07 1.9774621e-07 -7.8228525e-07 9.8991624e-07 -3.496822 0 484348 -3.496822 -3.496822 -1.4529132e-09 -3.7382752e-09 -1.2406716e-09 6.2020728e-10 -3.496822 0 Loop time of 1.23832 on 1 procs for 487 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4967470913 -3.49682202321 -3.49682202321 Force two-norm initial, final = 0.0248467 3.57854e-13 Force max component initial, final = 0.0206635 2.76297e-13 Final line search alpha, max atom move = 1 2.76297e-13 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039237 | 0.039237 | 0.039237 | 0.0 | 3.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.1463 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 484348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484348 -3.4959444 -3.4959444 65.606625 -16.920199 0.97567745 212.7644 -3.4959444 0 484400 -3.495988 -3.495988 1.450756 7.1143229 5.8462807 -8.6083357 -3.495988 0 484500 -3.4959882 -3.4959882 -0.59812753 -0.38747358 -0.36660081 -1.0403082 -3.4959882 0 484600 -3.4959882 -3.4959882 -0.030462578 -0.04798746 -0.042754549 -0.00064572434 -3.4959882 0 484700 -3.4959882 -3.4959882 -0.00034399557 -0.0007290388 -0.00065237911 0.00034943119 -3.4959882 0 484740 -3.4959882 -3.4959882 3.904057e-05 8.86511e-05 8.6542513e-05 -5.8071904e-05 -3.4959882 0 Loop time of 0.913276 on 1 procs for 392 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49594436401 -3.49598819203 -3.49598819203 Force two-norm initial, final = 0.0188415 2.15255e-08 Force max component initial, final = 0.015725 6.55372e-09 Final line search alpha, max atom move = 0.5 3.27686e-09 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78524 | 0.78524 | 0.78524 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034632 | 0.034632 | 0.034632 | 0.0 | 3.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.09268 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108778 ave 108778 max 108778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108778 Ave neighs/atom = 937.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 484740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484740 -3.4953869 -3.4953869 43.706705 -14.014042 1.1306056 144.00355 -3.4953869 0 484800 -3.4954079 -3.4954079 -0.83259318 -0.78949733 -0.87857852 -0.82970369 -3.4954079 0 484900 -3.495408 -3.495408 -0.039999024 -0.11238975 -0.0061369499 -0.0014703737 -3.495408 0 485000 -3.495408 -3.495408 -0.0001388675 0.00069680891 -0.0011323325 1.8921105e-05 -3.495408 0 485096 -3.495408 -3.495408 -1.4882239e-07 -1.1859214e-06 3.6636006e-07 3.7309415e-07 -3.495408 0 Loop time of 0.787026 on 1 procs for 356 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49538685009 -3.49540796427 -3.49540796427 Force two-norm initial, final = 0.0128279 1.36027e-09 Force max component initial, final = 0.0106456 2.86766e-10 Final line search alpha, max atom move = 0.5 1.43383e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66116 | 0.66116 | 0.66116 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 3.69 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.06 Other | | 0.09626 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 485096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485096 -3.495068 -3.495068 24.650629 -8.9706031 0.3422841 82.580205 -3.495068 0 485100 -3.4950729 -3.4950729 -4.7526924 -3.6088924 -1.6078459 -9.0413388 -3.4950729 0 485200 -3.495075 -3.495075 -0.033295347 -0.15479188 -0.12187354 0.17677938 -3.495075 0 485300 -3.495075 -3.495075 -3.6146291e-05 0.00099217392 -1.5676582e-05 -0.0010849362 -3.495075 0 485400 -3.495075 -3.495075 5.7574845e-06 4.4319715e-06 7.073111e-06 5.767371e-06 -3.495075 0 485452 -3.495075 -3.495075 -8.4075049e-10 -2.107117e-09 -3.5819595e-09 3.1668251e-09 -3.495075 0 Loop time of 0.855494 on 1 procs for 356 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49506797087 -3.49507497426 -3.49507497426 Force two-norm initial, final = 0.00734985 3.74623e-11 Force max component initial, final = 0.00610583 9.88674e-12 Final line search alpha, max atom move = 0.5 4.94337e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69924 | 0.69924 | 0.69924 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045572 | 0.045572 | 0.045572 | 0.0 | 5.33 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.07 Other | | 0.11 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 485452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485452 -3.4949798 -3.4949798 8.7637766 1.2372 0.36124064 24.692889 -3.4949798 0 485500 -3.4949804 -3.4949804 0.33920368 0.56303936 0.68655691 -0.23198524 -3.4949804 0 485600 -3.4949804 -3.4949804 -0.010570525 0.0063314887 -0.0033113799 -0.034731683 -3.4949804 0 485700 -3.4949804 -3.4949804 -5.094297e-05 -9.6839272e-05 -7.0563531e-05 1.4573892e-05 -3.4949804 0 485800 -3.4949804 -3.4949804 8.6375779e-06 -7.3785151e-06 6.2599343e-06 2.7031315e-05 -3.4949804 0 485822 -3.4949804 -3.4949804 4.7627826e-07 6.0670422e-07 3.4221681e-07 4.7991374e-07 -3.4949804 0 Loop time of 1.17605 on 1 procs for 370 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49497984418 -3.49498044022 -3.49498044022 Force two-norm initial, final = 0.00215675 1.43131e-10 Force max component initial, final = 0.00182592 4.48642e-11 Final line search alpha, max atom move = 0.5 2.24321e-11 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03109 | 0.03109 | 0.03109 | 0.0 | 2.64 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.1296 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 485822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485822 -3.4951221 -3.4951221 -13.135701 1.4483137 -3.8131723 -37.042246 -3.4951221 0 485900 -3.4951235 -3.4951235 0.036742649 0.30422548 -0.15027147 -0.043726059 -3.4951235 0 486000 -3.4951235 -3.4951235 -0.088169516 -0.054557986 -0.12462087 -0.085329697 -3.4951235 0 486100 -3.4951235 -3.4951235 -0.00094798815 -0.0045938455 -0.0043391155 0.0060889966 -3.4951235 0 486200 -3.4951235 -3.4951235 -3.2505504e-06 -8.6000891e-06 -1.0479643e-05 9.3280807e-06 -3.4951235 0 486245 -3.4951235 -3.4951235 -2.5802491e-06 -4.305507e-06 -5.2790296e-07 -2.9073374e-06 -3.4951235 0 Loop time of 1.44814 on 1 procs for 423 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49512213033 -3.49512349812 -3.49512349812 Force two-norm initial, final = 0.00324622 8.12918e-10 Force max component initial, final = 0.00273919 3.18366e-10 Final line search alpha, max atom move = 0.5 1.59183e-10 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 81.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049808 | 0.049808 | 0.049808 | 0.0 | 3.44 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.04 Other | | 0.2167 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 486245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486245 -3.4954967 -3.4954967 -28.123546 9.0135578 -1.576057 -91.80814 -3.4954967 0 486300 -3.4955057 -3.4955057 -0.33721943 -0.13297766 -0.9146301 0.035949478 -3.4955057 0 486400 -3.4955057 -3.4955057 0.023228289 0.01074705 0.03869461 0.020243207 -3.4955057 0 486500 -3.4955057 -3.4955057 -5.7077645e-05 9.9840238e-05 -0.00014002983 -0.00013104335 -3.4955057 0 486596 -3.4955057 -3.4955057 3.33665e-08 1.7845909e-08 2.7059338e-08 5.5194253e-08 -3.4955057 0 Loop time of 0.662629 on 1 procs for 351 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 = -3.49549666563 -3.49550573415 -3.49550573415 Force two-norm initial, final = 0.00814729 6.61093e-12 Force max component initial, final = 0.00678866 4.08127e-12 Final line search alpha, max atom move = 1 4.08127e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55911 | 0.55911 | 0.55911 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 4.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.06 Other | | 0.07606 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 486596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486596 -3.496113 -3.496113 -46.114831 11.304936 -1.4939354 -148.15549 -3.496113 0 486600 -3.4961293 -3.4961293 17.00149 8.6291883 19.911798 22.463483 -3.4961293 0 486700 -3.496137 -3.496137 0.72600904 0.96974397 0.29495034 0.91333281 -3.496137 0 486800 -3.496137 -3.496137 -0.0019237981 -0.00069681298 0.00019501204 -0.0052695934 -3.496137 0 486900 -3.496137 -3.496137 6.8141293e-06 -3.4374759e-05 -1.5472081e-05 7.0289228e-05 -3.496137 0 486948 -3.496137 -3.496137 1.0582782e-06 2.2425245e-06 -2.0990769e-06 3.0313871e-06 -3.496137 0 Loop time of 0.73749 on 1 procs for 352 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 = -3.49611299303 -3.49613697217 -3.49613697217 Force two-norm initial, final = 0.0131286 3.35723e-10 Force max component initial, final = 0.010954 2.24126e-10 Final line search alpha, max atom move = 1 2.24126e-10 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61058 | 0.61058 | 0.61058 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 4.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.07 Other | | 0.09557 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 486948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486948 -3.4969777 -3.4969777 -63.242782 16.024694 -0.39162855 -205.36141 -3.4969777 0 487000 -3.497024 -3.497024 5.6705829 0.53147704 9.5143352 6.9659364 -3.497024 0 487100 -3.497024 -3.497024 0.012775901 0.027912003 -0.023239673 0.033655373 -3.497024 0 487200 -3.497024 -3.497024 0.00044158942 0.0013405453 -2.0796909e-05 5.0198469e-06 -3.497024 0 487300 -3.497024 -3.497024 1.2565628e-05 3.9839752e-05 3.6807389e-05 -3.8950258e-05 -3.497024 0 487304 -3.497024 -3.497024 3.5490545e-08 1.0223862e-06 -9.4893309e-07 3.3018516e-08 -3.497024 0 Loop time of 0.90392 on 1 procs for 356 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49697768342 -3.49702403558 -3.49702403558 Force two-norm initial, final = 0.0181643 1.05611e-09 Force max component initial, final = 0.0151808 2.30072e-10 Final line search alpha, max atom move = 0.5 1.15036e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70775 | 0.70775 | 0.70775 | 0.0 | 78.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059497 | 0.059497 | 0.059497 | 0.0 | 6.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.04 Other | | 0.1361 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 487304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487304 -3.4981034 -3.4981034 -80.870383 18.410739 -0.49755648 -260.52433 -3.4981034 0 487400 -3.4981796 -3.4981796 0.2486167 0.42570856 0.43063884 -0.11049732 -3.4981796 0 487500 -3.4981796 -3.4981796 -0.038559645 -0.16354098 -0.17100556 0.2188676 -3.4981796 0 487600 -3.4981796 -3.4981796 0.00025998108 0.014206105 0.014107013 -0.027533175 -3.4981796 0 487660 -3.4981796 -3.4981796 -0.00014843925 -0.00031783286 -2.2830519e-05 -0.00010465436 -3.4981796 0 Loop time of 1.1215 on 1 procs for 356 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49810336412 -3.49817957874 -3.49817957874 Force two-norm initial, final = 0.0230719 6.42873e-07 Force max component initial, final = 0.0192536 1.40219e-07 Final line search alpha, max atom move = 0.5 7.01095e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95979 | 0.95979 | 0.95979 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 4.20 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.04 Other | | 0.114 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 487660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487660 -3.4995064 -3.4995064 -97.552203 21.101555 0.24577462 -314.00394 -3.4995064 0 487700 -3.4996191 -3.4996191 -1.5149563 1.877736 -3.4994071 -2.9231978 -3.4996191 0 487800 -3.49962 -3.49962 0.10467838 0.62115157 -0.54237445 0.235258 -3.49962 0 487900 -3.49962 -3.49962 0.00050153415 -0.0030435684 -0.00082452142 0.0053726922 -3.49962 0 488000 -3.49962 -3.49962 7.1812439e-06 -2.0395038e-05 2.8971744e-05 1.2967026e-05 -3.49962 0 488016 -3.49962 -3.49962 3.3576384e-08 1.2593349e-07 3.4909418e-08 -6.0113761e-08 -3.49962 0 Loop time of 0.849472 on 1 procs for 356 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4995063833 -3.4996200036 -3.4996200036 Force two-norm initial, final = 0.0278819 2.22967e-09 Force max component initial, final = 0.0231984 4.96982e-10 Final line search alpha, max atom move = 0.5 2.48491e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71187 | 0.71187 | 0.71187 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 3.67 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.1058 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 488016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488016 -3.5012032 -3.5012032 -116.68093 18.804472 -0.95836618 -367.88889 -3.5012032 0 488100 -3.5013623 -3.5013623 2.4640489 2.015077 2.4708495 2.9062201 -3.5013623 0 488200 -3.5013624 -3.5013624 0.13074068 0.060863163 0.22216557 0.10919329 -3.5013624 0 488300 -3.5013624 -3.5013624 0.00052528589 -0.00092014687 -0.0014545578 0.0039505623 -3.5013624 0 488372 -3.5013624 -3.5013624 -5.0993412e-07 -1.2364724e-06 -5.4637557e-06 5.1704257e-06 -3.5013624 0 Loop time of 0.815092 on 1 procs for 356 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50120322113 -3.50136244815 -3.50136244815 Force two-norm initial, final = 0.0327141 4.41057e-08 Force max component initial, final = 0.0271688 9.47963e-09 Final line search alpha, max atom move = 0.5 4.73982e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68315 | 0.68315 | 0.68315 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046138 | 0.046138 | 0.046138 | 0.0 | 5.66 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.08522 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 488372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488372 -3.5032071 -3.5032071 -134.88075 13.982794 0.65592897 -419.28096 -3.5032071 0 488400 -3.5034083 -3.5034083 -19.92417 -28.453863 -65.608288 34.289641 -3.5034083 0 488500 -3.5034187 -3.5034187 -0.25201581 -0.20168601 -0.25091935 -0.30344206 -3.5034187 0 488600 -3.5034187 -3.5034187 0.00055792922 -0.0002468182 0.00019855276 0.0017220531 -3.5034187 0 488700 -3.5034187 -3.5034187 2.2039492e-08 6.6464916e-07 3.8429207e-07 -9.8282276e-07 -3.5034187 0 488800 -3.5034187 -3.5034187 -2.7914784e-08 4.1418299e-08 -3.1462916e-08 -9.3699736e-08 -3.5034187 0 488900 -3.5034187 -3.5034187 -4.517388e-10 2.5340683e-09 -6.0765593e-11 -3.8285191e-09 -3.5034187 0 488907 -3.5034187 -3.5034187 -5.9171747e-10 -8.4434404e-10 3.5612488e-09 -4.4920572e-09 -3.5034187 0 Loop time of 1.1208 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 = -3.50320710351 -3.50341866367 -3.50341866367 Force two-norm initial, final = 0.0373689 4.88003e-13 Force max component initial, final = 0.0309498 3.31591e-13 Final line search alpha, max atom move = 1 3.31591e-13 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93361 | 0.93361 | 0.93361 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047712 | 0.047712 | 0.047712 | 0.0 | 4.26 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.1385 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 488907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488907 -3.5055242 -3.5055242 -153.53363 6.1841489 3.0270932 -469.81213 -3.5055242 0 489000 -3.5057931 -3.5057931 -0.91451729 0.35398361 -0.66501907 -2.4325164 -3.5057931 0 489100 -3.5057931 -3.5057931 0.0060110162 0.0077477301 0.0070445885 0.00324073 -3.5057931 0 489200 -3.5057931 -3.5057931 3.2111946e-05 7.6337962e-06 2.0182919e-05 6.8519124e-05 -3.5057931 0 489300 -3.5057931 -3.5057931 2.9180767e-07 1.3117686e-06 9.5367787e-07 -1.3900235e-06 -3.5057931 0 489387 -3.5057931 -3.5057931 -1.345679e-08 1.2638302e-08 -1.0115569e-08 -4.2893102e-08 -3.5057931 0 Loop time of 1.95932 on 1 procs for 480 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50552420297 -3.50579314603 -3.50579314603 Force two-norm initial, final = 0.0419082 3.46502e-12 Force max component initial, final = 0.0346617 3.16463e-12 Final line search alpha, max atom move = 1 3.16463e-12 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 80.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094014 | 0.094014 | 0.094014 | 0.0 | 4.80 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.016367 | 0.016367 | 0.016367 | 0.0 | 0.84 Other | | 0.2628 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 489387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489387 -3.5081422 -3.5081422 -168.78856 -6.6398678 5.7658503 -505.49167 -3.5081422 0 489400 -3.5084216 -3.5084216 -1.977888 45.614827 -37.192788 -14.355703 -3.5084216 0 489500 -3.5084646 -3.5084646 3.6758625 4.551217 5.2499797 1.2263909 -3.5084646 0 489600 -3.5084646 -3.5084646 0.019841868 0.0314463 0.034579474 -0.0065001711 -3.5084646 0 489700 -3.5084646 -3.5084646 -1.075436e-05 0.00014107693 6.2990996e-05 -0.000236331 -3.5084646 0 489800 -3.5084646 -3.5084646 -6.2066256e-05 -0.00010598221 -0.0001155379 3.5321338e-05 -3.5084646 0 489900 -3.5084646 -3.5084646 -2.6490446e-06 -5.7518431e-06 -1.6058935e-05 1.3863644e-05 -3.5084646 0 490000 -3.5084646 -3.5084646 -1.2436072e-07 1.2482163e-07 -1.0665521e-06 5.6864834e-07 -3.5084646 0 490022 -3.5084646 -3.5084646 -1.8319547e-07 5.5022507e-08 -3.7331655e-07 -2.3129235e-07 -3.5084646 0 Loop time of 1.72189 on 1 procs for 635 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50814224452 -3.50846459634 -3.50846459634 Force two-norm initial, final = 0.0453768 3.51167e-11 Force max component initial, final = 0.0372722 2.75109e-11 Final line search alpha, max atom move = 1 2.75109e-11 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083235 | 0.083235 | 0.083235 | 0.0 | 4.83 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1765 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 490022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490022 -3.5110063 -3.5110063 -178.40029 -20.748393 14.053015 -528.50548 -3.5110063 0 490100 -3.5113678 -3.5113678 -0.91419538 -3.0304365 -1.7011015 1.9889518 -3.5113678 0 490200 -3.511368 -3.511368 0.036812755 -0.033983806 0.067306442 0.07711563 -3.511368 0 490300 -3.511368 -3.511368 0.0045533446 0.0057479328 0.003832734 0.0040793669 -3.511368 0 490378 -3.511368 -3.511368 -2.8971427e-07 -1.1284576e-07 -8.3023095e-07 7.3933908e-08 -3.511368 0 Loop time of 0.809918 on 1 procs for 356 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5110062508 -3.51136802897 -3.51136802897 Force two-norm initial, final = 0.0477301 2.46192e-09 Force max component initial, final = 0.0389448 4.40396e-10 Final line search alpha, max atom move = 0.5 2.20198e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69091 | 0.69091 | 0.69091 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030698 | 0.030698 | 0.030698 | 0.0 | 3.79 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.06 Other | | 0.08774 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 490378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490378 -3.5139963 -3.5139963 -181.98959 -42.463828 25.174603 -528.67954 -3.5139963 0 490400 -3.5143442 -3.5143442 39.906926 17.314467 64.4735 37.932811 -3.5143442 0 490500 -3.5143678 -3.5143678 0.06493749 0.47407167 -1.4583155 1.1790563 -3.5143678 0 490600 -3.5143678 -3.5143678 0.00066088838 0.0011543143 -0.00052280522 0.0013511561 -3.5143678 0 490700 -3.5143678 -3.5143678 2.9141436e-07 3.1709087e-06 -1.2516103e-07 -2.1715046e-06 -3.5143678 0 490724 -3.5143678 -3.5143678 5.8902705e-07 7.1212184e-07 -3.4758447e-08 1.0897177e-06 -3.5143678 0 Loop time of 0.770711 on 1 procs for 346 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.513996288 -3.51436778386 -3.51436778386 Force two-norm initial, final = 0.0481086 1.64254e-10 Force max component initial, final = 0.0389328 8.02564e-11 Final line search alpha, max atom move = 1 8.02564e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66047 | 0.66047 | 0.66047 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028087 | 0.028087 | 0.028087 | 0.0 | 3.64 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.0816 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 490724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490724 -3.516906 -3.516906 -173.51117 -68.8498 41.998391 -493.6821 -3.516906 0 490800 -3.5172337 -3.5172337 -0.46205817 6.3140036 -2.5451601 -5.155018 -3.5172337 0 490900 -3.5172339 -3.5172339 0.029481656 0.21295696 -0.00055772695 -0.12395426 -3.5172339 0 490981 -3.5172339 -3.5172339 0.0025257113 0.0069905252 0.0014572276 -0.00087061871 -3.5172339 0 Loop time of 0.61013 on 1 procs for 257 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 = -3.51690603823 -3.51723388155 -3.51723388155 Force two-norm initial, final = 0.0454428 5.47356e-07 Force max component initial, final = 0.0363326 5.14138e-07 Final line search alpha, max atom move = 1 5.14138e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52356 | 0.52356 | 0.52356 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 3.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Other | | 0.06392 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 490981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490981 -3.5194166 -3.5194166 -150.28142 -98.234393 63.945976 -416.55584 -3.5194166 0 491000 -3.5196281 -3.5196281 73.086801 84.027259 39.581999 95.651147 -3.5196281 0 491100 -3.5196466 -3.5196466 -0.60369081 0.49676066 -1.1107962 -1.1970369 -3.5196466 0 491200 -3.5196466 -3.5196466 -0.0019708503 -0.0026475844 -0.001983028 -0.0012819385 -3.5196466 0 491300 -3.5196466 -3.5196466 -5.9356467e-07 1.3163378e-06 -2.3915674e-06 -7.0546432e-07 -3.5196466 0 Loop time of 0.935404 on 1 procs for 319 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51941659914 -3.51964664664 -3.51964664664 Force two-norm initial, final = 0.0390303 5.92479e-10 Force max component initial, final = 0.0306391 1.75805e-10 Final line search alpha, max atom move = 1 1.75805e-10 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75133 | 0.75133 | 0.75133 | 0.0 | 80.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060889 | 0.060889 | 0.060889 | 0.0 | 6.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.05 Other | | 0.1226 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 491300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491300 -3.5211742 -3.5211742 -106.97719 -129.77482 92.569396 -283.72614 -3.5211742 0 491400 -3.5212803 -3.5212803 0.97084002 1.0651654 2.3347159 -0.48736121 -3.5212803 0 491500 -3.5212803 -3.5212803 -0.0046507896 -0.0051996353 0.0035595923 -0.012312326 -3.5212803 0 491600 -3.5212803 -3.5212803 -1.9268011e-05 -2.5064759e-05 -3.5402555e-05 2.6632814e-06 -3.5212803 0 491655 -3.5212803 -3.5212803 -3.7120818e-07 -1.8318922e-06 1.8479842e-06 -1.1297166e-06 -3.5212803 0 Loop time of 0.864977 on 1 procs for 355 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52117418764 -3.52128034619 -3.52128034619 Force two-norm initial, final = 0.0285587 1.50963e-09 Force max component initial, final = 0.0208595 3.4909e-10 Final line search alpha, max atom move = 0.5 1.74545e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72753 | 0.72753 | 0.72753 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046697 | 0.046697 | 0.046697 | 0.0 | 5.40 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.05 Other | | 0.09025 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 491655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491655 -3.5219316 -3.5219316 -43.404619 -134.35192 120.77669 -116.63863 -3.5219316 0 491700 -3.5219512 -3.5219512 -2.3399273 -1.667301 2.166485 -7.5189659 -3.5219512 0 491800 -3.5219514 -3.5219514 -0.14447727 -0.11017635 -0.070181771 -0.25307368 -3.5219514 0 491900 -3.5219514 -3.5219514 -0.0060299304 -0.0047913405 -0.0077671141 -0.0055313366 -3.5219514 0 492000 -3.5219514 -3.5219514 -0.00010090157 -0.00013848025 -0.00018818293 2.3958487e-05 -3.5219514 0 492030 -3.5219514 -3.5219514 4.1005522e-06 1.6186271e-06 1.6671336e-06 9.0158959e-06 -3.5219514 0 Loop time of 0.916685 on 1 procs for 375 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52193155791 -3.52195143185 -3.52195143185 Force two-norm initial, final = 0.0171091 1.99749e-09 Force max component initial, final = 0.0098746 6.62678e-10 Final line search alpha, max atom move = 0.5 3.31339e-10 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75449 | 0.75449 | 0.75449 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033696 | 0.033696 | 0.033696 | 0.0 | 3.68 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.1279 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 492030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492030 -3.5217266 -3.5217266 15.019538 -133.78966 138.98729 39.860978 -3.5217266 0 492100 -3.5217312 -3.5217312 -0.051162752 0.18938223 -0.17071574 -0.17215474 -3.5217312 0 492200 -3.5217312 -3.5217312 -0.0001334767 -0.0004152838 7.690799e-05 -6.2054274e-05 -3.5217312 0 492300 -3.5217312 -3.5217312 -1.4533999e-08 -6.8728003e-08 7.0045894e-08 -4.4919888e-08 -3.5217312 0 492400 -3.5217312 -3.5217312 1.9693511e-10 1.1857876e-09 -9.4028804e-10 3.4530581e-10 -3.5217312 0 Loop time of 0.813768 on 1 procs for 370 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52172657684 -3.52173123853 -3.52173123853 Force two-norm initial, final = 0.0146504 1.24908e-13 Force max component initial, final = 0.0102141 8.71706e-14 Final line search alpha, max atom move = 1 8.71706e-14 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69023 | 0.69023 | 0.69023 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03214 | 0.03214 | 0.03214 | 0.0 | 3.95 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.09082 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 492400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492400 -3.5208571 -3.5208571 58.980649 -121.018 143.28435 154.6756 -3.5208571 0 492500 -3.5208878 -3.5208878 -0.030087645 -0.053771344 0.22029821 -0.25678981 -3.5208878 0 492600 -3.5208878 -3.5208878 3.8575579e-05 -0.0010348171 0.00054817975 0.0006023641 -3.5208878 0 492700 -3.5208878 -3.5208878 -1.9697149e-06 -2.6473653e-06 4.5597685e-07 -3.7177562e-06 -3.5208878 0 492755 -3.5208878 -3.5208878 -4.542121e-10 1.0594246e-07 -1.7367574e-07 6.637064e-08 -3.5208878 0 Loop time of 1.37178 on 1 procs for 355 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52085710432 -3.52088779831 -3.52088779831 Force two-norm initial, final = 0.0198771 2.13442e-11 Force max component initial, final = 0.0113675 1.2763e-11 Final line search alpha, max atom move = 0.5 6.38149e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045214 | 0.045214 | 0.045214 | 0.0 | 3.30 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.03 Other | | 0.1544 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 492755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492755 -3.5196837 -3.5196837 84.887087 -98.652083 135.26133 218.05201 -3.5196837 0 492800 -3.5197392 -3.5197392 -6.7373731 2.939363 -14.576416 -8.5750669 -3.5197392 0 492900 -3.5197394 -3.5197394 -0.20878605 -0.49356753 -0.04808177 -0.084708848 -3.5197394 0 493000 -3.5197394 -3.5197394 -0.0025970064 0.0019331533 -0.006695138 -0.0030290345 -3.5197394 0 493042 -3.5197394 -3.5197394 -0.00053803122 -0.00089893759 -0.00016407062 -0.00055108544 -3.5197394 0 Loop time of 0.689023 on 1 procs for 287 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51968368974 -3.51973936544 -3.51973936544 Force two-norm initial, final = 0.0235272 1.0668e-07 Force max component initial, final = 0.0160275 6.61025e-08 Final line search alpha, max atom move = 1 6.61025e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58837 | 0.58837 | 0.58837 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029374 | 0.029374 | 0.029374 | 0.0 | 4.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.05 Other | | 0.07081 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 493042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493042 -3.5184839 -3.5184839 91.581098 -80.480509 119.3159 235.9079 -3.5184839 0 493100 -3.5185449 -3.5185449 0.45121796 0.20269753 0.92446144 0.22649491 -3.5185449 0 493200 -3.5185449 -3.5185449 0.0087262369 0.032229535 0.0030951439 -0.0091459684 -3.5185449 0 493300 -3.5185449 -3.5185449 3.0122121e-05 3.6422197e-05 2.5489583e-05 2.8454582e-05 -3.5185449 0 493314 -3.5185449 -3.5185449 1.3687548e-05 2.616944e-05 2.1066022e-06 1.2786602e-05 -3.5185449 0 Loop time of 0.721984 on 1 procs for 272 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51848393857 -3.51854491378 -3.51854491378 Force two-norm initial, final = 0.0239319 2.53951e-09 Force max component initial, final = 0.0173438 1.9247e-09 Final line search alpha, max atom move = 1 1.9247e-09 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57847 | 0.57847 | 0.57847 | 0.0 | 80.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038027 | 0.038027 | 0.038027 | 0.0 | 5.27 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.105 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 493314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493314 -3.5174229 -3.5174229 78.563629 -64.224433 94.237868 205.67745 -3.5174229 0 493400 -3.5174713 -3.5174713 0.62130847 0.40295851 0.083905615 1.3770613 -3.5174713 0 493500 -3.5174713 -3.5174713 0.050390687 0.07083787 0.0035547591 0.076779433 -3.5174713 0 493556 -3.5174713 -3.5174713 0.013761542 0.023946041 0.016377092 0.00096149358 -3.5174713 0 Loop time of 0.987876 on 1 procs for 242 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51742291774 -3.51747131608 -3.51747131608 Force two-norm initial, final = 0.0206697 2.20434e-06 Force max component initial, final = 0.0151248 1.76146e-06 Final line search alpha, max atom move = 1 1.76146e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86249 | 0.86249 | 0.86249 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036727 | 0.036727 | 0.036727 | 0.0 | 3.72 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.03 Other | | 0.08827 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 493556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493556 -3.5165874 -3.5165874 62.660099 -45.845058 69.931087 163.89427 -3.5165874 0 493600 -3.5166177 -3.5166177 -10.45533 -14.39581 -6.9315276 -10.038653 -3.5166177 0 493700 -3.516618 -3.516618 -0.4422542 0.20607161 -1.2270425 -0.30579174 -3.516618 0 493800 -3.516618 -3.516618 -0.00012994609 -0.0075673291 0.0023278249 0.0048496659 -3.516618 0 493900 -3.516618 -3.516618 0.00044638173 0.00035019607 0.00071097508 0.00027797405 -3.516618 0 493911 -3.516618 -3.516618 -3.1309291e-07 -1.973154e-05 3.4278805e-05 -1.5486544e-05 -3.516618 0 Loop time of 0.902407 on 1 procs for 355 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51658738047 -3.51661798107 -3.51661798107 Force two-norm initial, final = 0.0162269 9.37715e-09 Force max component initial, final = 0.0120547 2.5216e-09 Final line search alpha, max atom move = 0.5 1.2608e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7577 | 0.7577 | 0.7577 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041001 | 0.041001 | 0.041001 | 0.0 | 4.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.05 Other | | 0.1031 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 493911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493911 -3.5160271 -3.5160271 42.235755 -28.058097 44.34927 110.41609 -3.5160271 0 494000 -3.5160412 -3.5160412 -0.41221554 -0.73577763 -0.42885463 -0.072014352 -3.5160412 0 494100 -3.5160412 -3.5160412 -0.012558151 -0.02914004 -0.010786937 0.0022525229 -3.5160412 0 494200 -3.5160412 -3.5160412 2.8286693e-05 -4.5852667e-06 -5.1318989e-05 0.00014076434 -3.5160412 0 494237 -3.5160412 -3.5160412 -3.3846732e-07 -6.2272422e-06 2.2912202e-05 -1.7700362e-05 -3.5160412 0 Loop time of 1.01193 on 1 procs for 326 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51602713401 -3.51604118157 -3.51604118157 Force two-norm initial, final = 0.0108239 3.10424e-09 Force max component initial, final = 0.00812269 1.68568e-09 Final line search alpha, max atom move = 1 1.68568e-09 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87378 | 0.87378 | 0.87378 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027453 | 0.027453 | 0.027453 | 0.0 | 2.71 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.1101 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 494237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494237 -3.5157653 -3.5157653 18.851652 -14.892166 20.012558 51.434565 -3.5157653 0 494300 -3.5157684 -3.5157684 -0.044441431 -0.16305001 -0.0053183123 0.035044028 -3.5157684 0 494400 -3.5157684 -3.5157684 -8.7943189e-05 -8.7827639e-05 -2.3198438e-05 -0.00015280349 -3.5157684 0 494500 -3.5157684 -3.5157684 -1.3325257e-07 -2.6385145e-07 5.1169217e-07 -6.4759843e-07 -3.5157684 0 494600 -3.5157684 -3.5157684 7.2673171e-11 -2.5159181e-10 -3.1155573e-10 7.8116706e-10 -3.5157684 0 494619 -3.5157684 -3.5157684 4.8135536e-10 4.2280874e-10 5.4325956e-10 4.7799778e-10 -3.5157684 0 Loop time of 1.17065 on 1 procs for 382 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51576528166 -3.515768435 -3.515768435 Force two-norm initial, final = 0.00507799 9.62621e-14 Force max component initial, final = 0.00378419 3.9971e-14 Final line search alpha, max atom move = 1 3.9971e-14 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042576 | 0.042576 | 0.042576 | 0.0 | 3.64 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.04 Other | | 0.114 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 494619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494619 -3.51581 -3.51581 -3.3626191 0.25323906 -2.9616898 -7.3794065 -3.51581 0 494700 -3.5158101 -3.5158101 0.0058397423 0.0028640385 0.0047211255 0.0099340628 -3.5158101 0 494712 -3.5158101 -3.5158101 -0.00038095671 -0.00055718823 -0.00068003967 9.435777e-05 -3.5158101 0 Loop time of 0.296741 on 1 procs for 93 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51581003278 -3.51581008892 -3.51581008892 Force two-norm initial, final = 0.00068742 1.76071e-07 Force max component initial, final = 0.000542953 5.00347e-08 Final line search alpha, max atom move = 0.5 2.50174e-08 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20491 | 0.20491 | 0.20491 | 0.0 | 69.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030935 | 0.030935 | 0.030935 | 0.0 | 10.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Other | | 0.06076 | | | 20.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 494712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494712 -3.5161581 -3.5161581 -24.143064 16.555033 -24.909855 -64.074371 -3.5161581 0 494800 -3.516163 -3.516163 -0.0081649035 0.033952083 -0.035131044 -0.023315749 -3.516163 0 494900 -3.516163 -3.516163 0.00054494451 0.002436585 -0.00022602346 -0.00057572806 -3.516163 0 495000 -3.516163 -3.516163 6.9486477e-05 -0.00020490466 5.5104027e-05 0.00035826006 -3.516163 0 495100 -3.516163 -3.516163 -6.9569811e-07 2.6147394e-07 -9.4313554e-07 -1.4054327e-06 -3.516163 0 495200 -3.516163 -3.516163 -5.7191821e-09 -7.5165799e-09 -4.2095528e-09 -5.4314136e-09 -3.516163 0 495210 -3.516163 -3.516163 -6.64385e-10 1.761446e-09 -2.8845601e-09 -8.700409e-10 -3.516163 0 Loop time of 1.54444 on 1 procs for 498 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51615810412 -3.51616301084 -3.51616301084 Force two-norm initial, final = 0.00625292 4.34996e-13 Force max component initial, final = 0.00471434 2.12222e-13 Final line search alpha, max atom move = 1 2.12222e-13 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.362 | 1.362 | 1.362 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063062 | 0.063062 | 0.063062 | 0.0 | 4.08 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.04 Other | | 0.1186 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 495210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495210 -3.5168 -3.5168 -45.766149 30.892518 -47.9756 -120.21536 -3.5168 0 495300 -3.516817 -3.516817 0.7850324 1.4107714 0.89035227 0.053973556 -3.516817 0 495400 -3.516817 -3.516817 0.16973294 0.28931933 0.18781051 0.032068988 -3.516817 0 495500 -3.516817 -3.516817 0.0027731768 0.0043919063 0.0032770102 0.00065061384 -3.516817 0 495600 -3.516817 -3.516817 -3.3711899e-05 -0.00012287345 8.6662585e-05 -6.4924829e-05 -3.516817 0 495630 -3.516817 -3.516817 -8.5627732e-06 -8.1534531e-06 -6.5798706e-06 -1.0954996e-05 -3.516817 0 Loop time of 1.2386 on 1 procs for 420 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5167999508 -3.51681698797 -3.51681698797 Force two-norm initial, final = 0.0116861 1.41566e-09 Force max component initial, final = 0.00884437 8.05987e-10 Final line search alpha, max atom move = 1 8.05987e-10 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051239 | 0.051239 | 0.051239 | 0.0 | 4.14 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.05 Other | | 0.1257 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 495630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495630 -3.5177059 -3.5177059 -60.723065 48.440381 -68.385084 -162.22449 -3.5177059 0 495700 -3.5177387 -3.5177387 -0.16480049 0.81915109 -0.013978811 -1.2995738 -3.5177387 0 495800 -3.5177388 -3.5177388 0.032029859 0.044886826 0.027109162 0.024093591 -3.5177388 0 495900 -3.5177388 -3.5177388 2.629371e-05 -5.6999339e-05 -1.0243427e-05 0.0001461239 -3.5177388 0 495987 -3.5177388 -3.5177388 -5.5004589e-08 -5.3768018e-08 -5.4260164e-08 -5.6985584e-08 -3.5177388 0 Loop time of 0.75117 on 1 procs for 357 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5177058575 -3.5177387625 -3.5177387625 Force two-norm initial, final = 0.0161017 1.35947e-11 Force max component initial, final = 0.0119335 4.19208e-12 Final line search alpha, max atom move = 0.5 2.09604e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61687 | 0.61687 | 0.61687 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 3.99 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.06 Other | | 0.1038 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 495987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495987 -3.5188133 -3.5188133 -73.991795 62.84931 -89.206748 -195.61795 -3.5188133 0 496000 -3.5188566 -3.5188566 -1.0097001 -27.343947 -5.8262281 30.141075 -3.5188566 0 496100 -3.5188621 -3.5188621 -0.35294854 -0.37602323 -0.11704798 -0.56577441 -3.5188621 0 496200 -3.5188621 -3.5188621 0.0069437554 0.029002796 0.0116512 -0.01982273 -3.5188621 0 496220 -3.5188621 -3.5188621 8.9234939e-06 0.0014361602 -0.00087791741 -0.00053147233 -3.5188621 0 Loop time of 0.578803 on 1 procs for 233 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51881334027 -3.51886209245 -3.51886209245 Force two-norm initial, final = 0.0196713 3.23316e-07 Force max component initial, final = 0.0143874 1.05593e-07 Final line search alpha, max atom move = 1 1.05593e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42944 | 0.42944 | 0.42944 | 0.0 | 74.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04586 | 0.04586 | 0.04586 | 0.0 | 7.92 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.06 Other | | 0.1031 | | | 17.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 496220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496220 -3.5200167 -3.5200167 -81.993763 78.725496 -108.73443 -215.97235 -3.5200167 0 496300 -3.5200743 -3.5200743 0.5092585 1.2615671 -0.61334373 0.87955214 -3.5200743 0 496400 -3.5200743 -3.5200743 -0.015922354 -0.11710136 0.1314741 -0.062139795 -3.5200743 0 496500 -3.5200743 -3.5200743 -0.00011652127 0.00033496685 -0.00077324255 8.8711899e-05 -3.5200743 0 496575 -3.5200743 -3.5200743 -1.4087129e-07 8.7352925e-06 -2.8000881e-06 -6.3578183e-06 -3.5200743 0 Loop time of 0.743812 on 1 procs for 355 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52001673407 -3.52007433875 -3.52007433875 Force two-norm initial, final = 0.0219829 3.29858e-09 Force max component initial, final = 0.0158811 7.34314e-10 Final line search alpha, max atom move = 0.5 3.67157e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61904 | 0.61904 | 0.61904 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 3.59 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.05 Other | | 0.09754 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 496575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496575 -3.5211373 -3.5211373 -72.738119 97.43309 -125.24111 -190.40634 -3.5211373 0 496600 -3.5211833 -3.5211833 7.3837795 11.866139 29.046261 -18.761061 -3.5211833 0 496700 -3.5211855 -3.5211855 0.40723864 -0.78842963 1.20641 0.80373559 -3.5211855 0 496800 -3.5211855 -3.5211855 0.012447203 -0.045748158 0.040391482 0.042698285 -3.5211855 0 496900 -3.5211855 -3.5211855 0.0047858797 0.00023000564 0.010931187 0.0031964469 -3.5211855 0 496901 -3.5211855 -3.5211855 -0.0040296548 -0.0024787458 0.0016691204 -0.011279339 -3.5211855 0 Loop time of 0.688798 on 1 procs for 326 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 = -3.52113725208 -3.52118552354 -3.52118552354 Force two-norm initial, final = 0.0210821 9.09961e-07 Force max component initial, final = 0.0139979 8.29259e-07 Final line search alpha, max atom move = 1 8.29259e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58694 | 0.58694 | 0.58694 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 3.88 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.06 Other | | 0.07465 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 496901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496901 -3.5218984 -3.5218984 -47.834261 118.26467 -135.00489 -126.76257 -3.5218984 0 497000 -3.5219213 -3.5219213 -0.79600997 -0.37054037 -1.5217633 -0.49572626 -3.5219213 0 497100 -3.5219213 -3.5219213 0.022839187 0.10127302 -0.044952483 0.01219702 -3.5219213 0 497200 -3.5219213 -3.5219213 0.00068391534 0.00041938979 0.0010476283 0.00058472797 -3.5219213 0 497257 -3.5219213 -3.5219213 2.7877473e-08 -9.2184697e-07 3.1474703e-06 -2.1419909e-06 -3.5219213 0 Loop time of 0.764368 on 1 procs for 356 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52189841855 -3.52192134803 -3.52192134803 Force two-norm initial, final = 0.0176447 6.22831e-09 Force max component initial, final = 0.00992306 1.67895e-09 Final line search alpha, max atom move = 0.5 8.39473e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64214 | 0.64214 | 0.64214 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.09237 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 497257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497257 -3.5219621 -3.5219621 -2.6954218 134.57699 -135.43882 -7.2244363 -3.5219621 0 497300 -3.5219649 -3.5219649 0.097436201 0.088615809 0.078999196 0.1246936 -3.5219649 0 497400 -3.5219649 -3.5219649 0.0001340657 0.00012739958 0.00017149588 0.00010330164 -3.5219649 0 497454 -3.5219649 -3.5219649 -2.8667888e-06 -8.357318e-06 1.1016251e-06 -1.3446736e-06 -3.5219649 0 Loop time of 0.391064 on 1 procs for 197 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 = -3.5219620743 -3.52196485852 -3.52196485852 Force two-norm initial, final = 0.0140479 6.86388e-10 Force max component initial, final = 0.00995369 6.14024e-10 Final line search alpha, max atom move = 1 6.14024e-10 Iterations, force evaluations = 197 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32645 | 0.32645 | 0.32645 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 4.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.06 Other | | 0.04803 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 497454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497454 -3.521044 -3.521044 61.106083 142.55464 -123.63015 164.39376 -3.521044 0 497500 -3.5210781 -3.5210781 -1.5658603 1.5620957 -2.8858679 -3.3738085 -3.5210781 0 497600 -3.5210784 -3.5210784 0.14643487 0.34807127 0.24431345 -0.15308011 -3.5210784 0 497700 -3.5210784 -3.5210784 0.00067765999 0.00079542376 1.9042675e-05 0.0012185135 -3.5210784 0 497800 -3.5210784 -3.5210784 -3.4872366e-06 -1.9563785e-06 -9.4628244e-06 9.5749312e-07 -3.5210784 0 497810 -3.5210784 -3.5210784 -1.1979533e-07 7.2614792e-07 -9.4412357e-07 -1.4141033e-07 -3.5210784 0 Loop time of 0.741413 on 1 procs for 356 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52104399397 -3.52107844128 -3.52107844128 Force two-norm initial, final = 0.0205923 4.09816e-10 Force max component initial, final = 0.0120816 1.03926e-10 Final line search alpha, max atom move = 0.5 5.19631e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62436 | 0.62436 | 0.62436 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0361 | 0.0361 | 0.0361 | 0.0 | 4.87 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.05 Other | | 0.08044 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 497810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497810 -3.5191002 -3.5191002 131.94878 137.75729 -100.3991 358.48816 -3.5191002 0 497900 -3.5192451 -3.5192451 0.031942828 0.084396911 -0.24718483 0.2586164 -3.5192451 0 498000 -3.5192452 -3.5192452 0.0005088632 0.0011910807 -0.00044913558 0.00078464448 -3.5192452 0 498100 -3.5192452 -3.5192452 2.3630153e-05 1.7336311e-05 1.316748e-05 4.0386669e-05 -3.5192452 0 498165 -3.5192452 -3.5192452 6.8220202e-08 -5.9807326e-07 4.0799745e-07 3.9473642e-07 -3.5192452 0 Loop time of 0.747478 on 1 procs for 355 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51910022902 -3.51924517088 -3.51924517088 Force two-norm initial, final = 0.0354257 1.64979e-10 Force max component initial, final = 0.0263499 4.39699e-11 Final line search alpha, max atom move = 0.5 2.1985e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58686 | 0.58686 | 0.58686 | 0.0 | 78.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045999 | 0.045999 | 0.045999 | 0.0 | 6.15 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.07 Other | | 0.114 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 498165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498165 -3.5163974 -3.5163974 189.51086 114.45963 -73.896467 527.96942 -3.5163974 0 498200 -3.516682 -3.516682 -11.115699 -23.611936 -26.128742 16.393581 -3.516682 0 498300 -3.5166912 -3.5166912 -0.91624387 -2.4322725 0.43832751 -0.75478663 -3.5166912 0 498400 -3.5166912 -3.5166912 -0.091874989 -0.054015518 -0.011695893 -0.20991356 -3.5166912 0 498500 -3.5166912 -3.5166912 -0.0047705942 0.001789691 -0.011855946 -0.0042455276 -3.5166912 0 498520 -3.5166912 -3.5166912 3.9730561e-05 0.0019292497 -0.0021502944 0.00034023639 -3.5166912 0 Loop time of 0.712004 on 1 procs for 355 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51639740585 -3.51669122421 -3.51669122421 Force two-norm initial, final = 0.0496415 4.24959e-07 Force max component initial, final = 0.0388199 1.58199e-07 Final line search alpha, max atom move = 0.5 7.90994e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61292 | 0.61292 | 0.61292 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 3.71 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.05 Other | | 0.07214 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 498520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498520 -3.5133532 -3.5133532 223.86892 82.99485 -48.847186 637.45908 -3.5133532 0 498600 -3.5137566 -3.5137566 10.093093 17.246039 14.522714 -1.4894741 -3.5137566 0 498700 -3.5137568 -3.5137568 0.20532861 0.24306843 0.329045 0.043872414 -3.5137568 0 498800 -3.5137568 -3.5137568 0.0082512358 0.0012551585 0.030024571 -0.0065260224 -3.5137568 0 498894 -3.5137568 -3.5137568 6.8532793e-05 9.691011e-05 -1.2771232e-05 0.0001214595 -3.5137568 0 Loop time of 0.762685 on 1 procs for 374 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51335321832 -3.51375684487 -3.51375684487 Force two-norm initial, final = 0.0588384 4.06678e-08 Force max component initial, final = 0.046893 9.14931e-09 Final line search alpha, max atom move = 0.5 4.57466e-09 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65502 | 0.65502 | 0.65502 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028031 | 0.028031 | 0.028031 | 0.0 | 3.68 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.07914 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 498894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498894 -3.5103049 -3.5103049 236.2843 53.585765 -29.168557 684.43569 -3.5103049 0 498900 -3.510633 -3.510633 95.907647 54.574058 61.015533 172.13335 -3.510633 0 499000 -3.5107507 -3.5107507 -0.85941431 -3.2380624 0.71201491 -0.052195406 -3.5107507 0 499100 -3.5107508 -3.5107508 -0.33235079 -0.79125325 0.2876846 -0.49348371 -3.5107508 0 499200 -3.5107508 -3.5107508 0.034507715 0.042460738 0.029816615 0.031245791 -3.5107508 0 499249 -3.5107508 -3.5107508 -0.00011366973 1.6517501e-05 -0.00010068446 -0.00025684222 -3.5107508 0 Loop time of 0.662403 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51030486624 -3.51075081692 -3.51075081692 Force two-norm initial, final = 0.0624313 2.66875e-07 Force max component initial, final = 0.050378 6.14031e-08 Final line search alpha, max atom move = 0.5 3.07016e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55258 | 0.55258 | 0.55258 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029955 | 0.029955 | 0.029955 | 0.0 | 4.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.07919 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 499249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499249 -3.5074602 -3.5074602 223.9985 18.82591 -16.667356 669.83695 -3.5074602 0 499300 -3.507876 -3.507876 -20.813591 -34.512179 5.5016618 -33.430255 -3.507876 0 499400 -3.507881 -3.507881 -2.1591039 -4.4685106 -0.21827869 -1.7905224 -3.507881 0 499500 -3.5078811 -3.5078811 -0.096553589 -0.42309221 0.099588643 0.0338428 -3.5078811 0 499600 -3.5078811 -3.5078811 -0.012104553 -0.0091932636 -0.014825684 -0.012294712 -3.5078811 0 499700 -3.5078811 -3.5078811 -0.0001627155 -0.00029744947 -9.5741895e-05 -9.4955147e-05 -3.5078811 0 499800 -3.5078811 -3.5078811 -2.0804904e-06 -2.9790807e-06 9.2751167e-08 -3.3551417e-06 -3.5078811 0 499887 -3.5078811 -3.5078811 7.8636281e-10 1.5563465e-09 -2.1103486e-09 2.9130906e-09 -3.5078811 0 Loop time of 1.36951 on 1 procs for 638 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50746022268 -3.50788107479 -3.50788107479 Force two-norm initial, final = 0.0607709 3.91275e-13 Force max component initial, final = 0.049335 2.14542e-13 Final line search alpha, max atom move = 1 2.14542e-13 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1618 | 1.1618 | 1.1618 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050628 | 0.050628 | 0.050628 | 0.0 | 3.70 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1562 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 499887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499887 -3.5048986 -3.5048986 206.42568 0.0093988803 -8.4776845 627.74534 -3.5048986 0 499900 -3.5052161 -3.5052161 92.688352 159.62055 26.767617 91.676892 -3.5052161 0 500000 -3.5052636 -3.5052636 1.6328126 0.83145396 2.1963462 1.8706375 -3.5052636 0 500100 -3.5052637 -3.5052637 -0.00073766482 -0.0030952277 -0.0032320729 0.0041143061 -3.5052637 0 500200 -3.5052637 -3.5052637 -0.00017552935 -8.4692411e-05 -0.00024618081 -0.00019571483 -3.5052637 0 500242 -3.5052637 -3.5052637 2.1665947e-06 1.2873697e-05 -2.600684e-06 -3.7732291e-06 -3.5052637 0 Loop time of 0.662296 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50489862283 -3.50526366355 -3.50526366355 Force two-norm initial, final = 0.0566203 1.71673e-09 Force max component initial, final = 0.0462642 9.49458e-10 Final line search alpha, max atom move = 0.5 4.74729e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55483 | 0.55483 | 0.55483 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 4.34 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.07804 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 500242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500242 -3.5026556 -3.5026556 184.88485 -10.411921 -3.2762907 568.34277 -3.5026556 0 500300 -3.5029523 -3.5029523 -3.234596 9.2434668 -5.6008169 -13.346438 -3.5029523 0 500400 -3.5029534 -3.5029534 -0.12000838 -0.011129399 -0.29674924 -0.052146494 -3.5029534 0 500500 -3.5029534 -3.5029534 0.0018920731 -0.00022367715 0.0050287538 0.00087114264 -3.5029534 0 500598 -3.5029534 -3.5029534 1.857776e-07 -2.0734625e-07 3.1680109e-07 4.4787796e-07 -3.5029534 0 Loop time of 0.734671 on 1 procs for 356 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50265558534 -3.5029533788 -3.5029533788 Force two-norm initial, final = 0.0509727 6.42004e-09 Force max component initial, final = 0.041912 1.16056e-09 Final line search alpha, max atom move = 0.5 5.8028e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62871 | 0.62871 | 0.62871 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02752 | 0.02752 | 0.02752 | 0.0 | 3.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.06 Other | | 0.07787 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 500598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500598 -3.5030415 -3.5030415 -6.2981239 -1.4881801 2.3187896 -19.724981 -3.5030415 0 500600 -3.5030415 -3.5030415 -9.226364 -14.443666 -18.777016 5.5415899 -3.5030415 0 500700 -3.5030419 -3.5030419 -0.014634498 0.023160868 0.013795379 -0.080859742 -3.5030419 0 500800 -3.5030419 -3.5030419 0.0024859838 -0.0034900055 -0.0013598657 0.012307823 -3.5030419 0 500900 -3.5030419 -3.5030419 -0.00010663814 0.00010884349 1.9003457e-05 -0.00044776136 -3.5030419 0 501000 -3.5030419 -3.5030419 5.3057212e-06 3.1231093e-05 8.4334815e-05 -9.9648744e-05 -3.5030419 0 501100 -3.5030419 -3.5030419 2.2510293e-09 -3.7430708e-08 5.4858361e-08 -1.0674565e-08 -3.5030419 0 501174 -3.5030419 -3.5030419 4.0957631e-09 5.846588e-09 1.0231854e-08 -3.791153e-09 -3.5030419 0 Loop time of 1.09201 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 = -3.50304145775 -3.50304187276 -3.50304187276 Force two-norm initial, final = 0.00177439 9.46301e-13 Force max component initial, final = 0.00145544 7.54955e-13 Final line search alpha, max atom move = 1 7.54955e-13 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91353 | 0.91353 | 0.91353 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 4.30 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.07 Other | | 0.1306 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 501174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501174 -3.500823 -3.500823 159.89833 -17.99306 -0.47954129 498.1676 -3.500823 0 501200 -3.5010444 -3.5010444 47.583434 71.168816 16.795484 54.786001 -3.5010444 0 501300 -3.5010517 -3.5010517 -0.039676863 -0.13031767 0.064776093 -0.053489007 -3.5010517 0 501400 -3.5010517 -3.5010517 3.4173557e-07 -0.00034380202 0.00096647801 -0.00062165079 -3.5010517 0 501500 -3.5010517 -3.5010517 1.9149146e-06 5.3232831e-06 6.8242691e-06 -6.4028084e-06 -3.5010517 0 501600 -3.5010517 -3.5010517 4.0180754e-08 2.7254795e-08 4.4805444e-08 4.8482025e-08 -3.5010517 0 501666 -3.5010517 -3.5010517 2.4132405e-09 4.6040539e-09 9.5694472e-10 1.678723e-09 -3.5010517 0 Loop time of 0.963181 on 1 procs for 492 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50082302199 -3.50105169236 -3.50105169236 Force two-norm initial, final = 0.0444857 4.22217e-13 Force max component initial, final = 0.0367573 3.39906e-13 Final line search alpha, max atom move = 1 3.39906e-13 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79926 | 0.79926 | 0.79926 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 3.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.1252 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 501666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501666 -3.4992059 -3.4992059 133.75758 -23.040953 0.88739655 423.4263 -3.4992059 0 501700 -3.4993693 -3.4993693 2.9010958 -1.1790123 6.3391288 3.543171 -3.4993693 0 501800 -3.4993731 -3.4993731 0.061646972 0.1750676 -0.22560497 0.23547829 -3.4993731 0 501900 -3.4993731 -3.4993731 0.00091991171 0.0015979098 0.00088744307 0.0002743823 -3.4993731 0 502000 -3.4993731 -3.4993731 5.2881659e-06 1.8135519e-05 1.8272896e-05 -2.0543918e-05 -3.4993731 0 502100 -3.4993731 -3.4993731 3.0228649e-08 4.5955645e-08 2.425675e-09 4.2304627e-08 -3.4993731 0 502189 -3.4993731 -3.4993731 5.3296307e-11 1.5952345e-09 -8.1934172e-10 -6.1600382e-10 -3.4993731 0 Loop time of 1.13853 on 1 procs for 523 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 = -3.49920589753 -3.49937314854 -3.49937314854 Force two-norm initial, final = 0.0377352 1.64485e-13 Force max component initial, final = 0.0312585 1.17823e-13 Final line search alpha, max atom move = 1 1.17823e-13 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9296 | 0.9296 | 0.9296 | 0.0 | 81.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046839 | 0.046839 | 0.046839 | 0.0 | 4.11 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.1612 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108890 ave 108890 max 108890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108890 Ave neighs/atom = 938.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 502189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502189 -3.4978762 -3.4978762 108.57842 -25.003921 0.52618962 350.21298 -3.4978762 0 502200 -3.4979752 -3.4979752 5.9026133 -4.4391691 35.788531 -13.641522 -3.4979752 0 502300 -3.4979919 -3.4979919 0.10555525 -1.2973314 -0.16716781 1.781165 -3.4979919 0 502400 -3.497992 -3.497992 0.017585577 0.1470085 -0.098129545 0.0038777743 -3.497992 0 502500 -3.497992 -3.497992 0.00062963762 0.0015518624 0.0046576334 -0.0043205829 -3.497992 0 502544 -3.497992 -3.497992 3.5136716e-05 0.00012704967 -0.00012762237 0.00010598285 -3.497992 0 Loop time of 0.896869 on 1 procs for 355 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49787616193 -3.49799196526 -3.49799196526 Force two-norm initial, final = 0.031151 4.90786e-08 Force max component initial, final = 0.0258653 9.42883e-09 Final line search alpha, max atom move = 0.5 4.71442e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76619 | 0.76619 | 0.76619 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029916 | 0.029916 | 0.029916 | 0.0 | 3.34 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.05 Other | | 0.1002 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 502544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502544 -3.4968185 -3.4968185 86.550257 -22.452071 2.4007374 279.7021 -3.4968185 0 502600 -3.4968932 -3.4968932 -2.5382935 4.0702437 -5.3808574 -6.3042667 -3.4968932 0 502700 -3.4968933 -3.4968933 -0.0029504173 0.0036443383 -0.032439126 0.019943536 -3.4968933 0 502800 -3.4968933 -3.4968933 -0.000367285 -0.00079827708 -0.00015568631 -0.00014789161 -3.4968933 0 502900 -3.4968933 -3.4968933 2.7474444e-07 1.3421035e-07 3.0352754e-07 3.8649544e-07 -3.4968933 0 502993 -3.4968933 -3.4968933 -3.3720706e-10 -3.0671421e-10 -5.334585e-10 -1.7144848e-10 -3.4968933 0 Loop time of 0.907971 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49681849632 -3.49689334248 -3.49689334248 Force two-norm initial, final = 0.024833 9.9745e-14 Force max component initial, final = 0.0206654 3.94247e-14 Final line search alpha, max atom move = 1 3.94247e-14 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75558 | 0.75558 | 0.75558 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 4.29 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.06 Other | | 0.1128 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 502993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502993 -3.4960175 -3.4960175 65.814601 -16.66156 1.9387583 212.1666 -3.4960175 0 503000 -3.4960512 -3.4960512 -92.659312 -103.99676 -142.11649 -31.864687 -3.4960512 0 503100 -3.4960611 -3.4960611 0.12133707 -0.074291172 0.62367396 -0.18537159 -3.4960611 0 503200 -3.4960611 -3.4960611 -0.0016112697 0.011223304 -0.0051693718 -0.010887742 -3.4960611 0 503300 -3.4960611 -3.4960611 -0.00033076121 -0.00032226371 8.373533e-05 -0.00075375524 -3.4960611 0 503348 -3.4960611 -3.4960611 -4.3732081e-07 -1.2540678e-05 2.9735003e-06 8.2552154e-06 -3.4960611 0 Loop time of 0.766014 on 1 procs for 355 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49601754293 -3.49606114802 -3.49606114802 Force two-norm initial, final = 0.0187903 4.69512e-09 Force max component initial, final = 0.0156805 1.00692e-09 Final line search alpha, max atom move = 0.5 5.0346e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64397 | 0.64397 | 0.64397 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 4.17 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.08937 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 503348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503348 -3.4954619 -3.4954619 43.523916 -14.387478 0.13507248 144.82415 -3.4954619 0 503400 -3.4954828 -3.4954828 -0.33747401 0.00028200663 -0.34902418 -0.66367987 -3.4954828 0 503500 -3.4954828 -3.4954828 -0.048378085 -0.078873842 -0.0057643031 -0.060496111 -3.4954828 0 503600 -3.4954828 -3.4954828 -0.0017152912 -0.0014754737 0.00012905724 -0.0037994571 -3.4954828 0 503700 -3.4954828 -3.4954828 8.9389265e-05 0.00011411007 6.8975891e-06 0.00014716013 -3.4954828 0 503703 -3.4954828 -3.4954828 2.7892253e-06 1.9198807e-06 1.2040939e-05 -5.5931436e-06 -3.4954828 0 Loop time of 0.7811 on 1 procs for 355 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49546187436 -3.49548282145 -3.49548282145 Force two-norm initial, final = 0.0128636 9.49928e-09 Force max component initial, final = 0.010706 2.17638e-09 Final line search alpha, max atom move = 0.5 1.08819e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64241 | 0.64241 | 0.64241 | 0.0 | 82.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03076 | 0.03076 | 0.03076 | 0.0 | 3.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.05 Other | | 0.1074 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 503703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503703 -3.4951448 -3.4951448 24.082858 -8.1646106 -1.0498521 81.463038 -3.4951448 0 503800 -3.4951517 -3.4951517 0.0033682964 0.029582241 0.13537354 -0.15485089 -3.4951517 0 503900 -3.4951517 -3.4951517 -0.0022825292 -0.00051650923 -0.0077002222 0.0013691439 -3.4951517 0 504000 -3.4951517 -3.4951517 0.00032332487 0.00054500612 0.00018334873 0.00024161977 -3.4951517 0 504058 -3.4951517 -3.4951517 4.1488554e-08 -9.3119125e-07 4.1390425e-07 6.4175266e-07 -3.4951517 0 Loop time of 0.869999 on 1 procs for 355 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49514484193 -3.49515170045 -3.49515170045 Force two-norm initial, final = 0.00725815 7.0258e-10 Force max component initial, final = 0.00602309 1.54922e-10 Final line search alpha, max atom move = 0.5 7.74611e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72115 | 0.72115 | 0.72115 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046766 | 0.046766 | 0.046766 | 0.0 | 5.38 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.1014 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 504058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504058 -3.4950602 -3.4950602 7.7613454 0.5847819 -0.73535322 23.434608 -3.4950602 0 504100 -3.4950608 -3.4950608 0.20958152 0.33037974 1.0007205 -0.7023557 -3.4950608 0 504200 -3.4950608 -3.4950608 -0.057587044 -0.078804641 -0.04909734 -0.04485915 -3.4950608 0 504300 -3.4950608 -3.4950608 8.4477962e-05 -0.00010456389 8.1064986e-05 0.00027693279 -3.4950608 0 504396 -3.4950608 -3.4950608 -9.8829443e-06 -1.2197925e-05 -9.7971864e-06 -7.6537212e-06 -3.4950608 0 Loop time of 0.686745 on 1 procs for 338 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49506022085 -3.49506076859 -3.49506076859 Force two-norm initial, final = 0.00205598 1.71313e-09 Force max component initial, final = 0.00173283 9.0198e-10 Final line search alpha, max atom move = 1 9.0198e-10 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57395 | 0.57395 | 0.57395 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028968 | 0.028968 | 0.028968 | 0.0 | 4.22 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.08328 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 504396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504396 -3.4952058 -3.4952058 -11.058447 3.119397 -0.17780922 -36.116928 -3.4952058 0 504400 -3.4952068 -3.4952068 1.5574169 5.5450094 2.3586338 -3.2313924 -3.4952068 0 504500 -3.4952072 -3.4952072 -0.15180524 -0.20196499 -0.20124737 -0.052203381 -3.4952072 0 504600 -3.4952072 -3.4952072 0.0023591241 0.0015718037 0.0034850257 0.0020205429 -3.4952072 0 504700 -3.4952072 -3.4952072 -4.2367303e-05 -5.7566934e-05 -1.6017362e-05 -5.3517612e-05 -3.4952072 0 504800 -3.4952072 -3.4952072 3.1266195e-08 -1.6082958e-06 8.3708129e-07 8.6501309e-07 -3.4952072 0 504872 -3.4952072 -3.4952072 2.2525669e-08 1.3125002e-08 5.4080105e-08 3.719013e-10 -3.4952072 0 Loop time of 1.63471 on 1 procs for 476 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49520582477 -3.49520717725 -3.49520717725 Force two-norm initial, final = 0.00319019 4.70284e-12 Force max component initial, final = 0.00267069 3.99883e-12 Final line search alpha, max atom move = 1 3.99883e-12 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 78.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082497 | 0.082497 | 0.082497 | 0.0 | 5.05 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.2762 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 504872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504872 -3.4955839 -3.4955839 -28.750528 8.0562662 -1.6852776 -92.622572 -3.4955839 0 504900 -3.4955929 -3.4955929 0.52964409 -2.622847 5.8038926 -1.5921133 -3.4955929 0 505000 -3.4955932 -3.4955932 0.0038563497 -0.020685891 0.045730719 -0.013475778 -3.4955932 0 505053 -3.4955932 -3.4955932 -0.00015969109 -0.00042556915 0.00038125608 -0.00043476021 -3.4955932 0 Loop time of 0.602793 on 1 procs for 181 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4955839222 -3.49559315327 -3.49559315327 Force two-norm initial, final = 0.00821426 6.1789e-08 Force max component initial, final = 0.00684873 3.2147e-08 Final line search alpha, max atom move = 1 3.2147e-08 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53173 | 0.53173 | 0.53173 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 2.59 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.04 Other | | 0.05519 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108674 ave 108674 max 108674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108674 Ave neighs/atom = 936.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 505053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505053 -3.4962034 -3.4962034 -45.190163 12.783158 0.25231956 -148.60597 -3.4962034 0 505100 -3.4962275 -3.4962275 0.58141824 -0.3927352 0.69986364 1.4371263 -3.4962275 0 505200 -3.4962275 -3.4962275 0.010090662 0.022636095 -0.0017948702 0.009430762 -3.4962275 0 505300 -3.4962275 -3.4962275 0.00020619384 -8.2268682e-05 0.00027610315 0.00042474704 -3.4962275 0 505400 -3.4962275 -3.4962275 1.7728823e-07 1.2299621e-06 -2.9823336e-07 -3.9986406e-07 -3.4962275 0 505408 -3.4962275 -3.4962275 -1.829252e-09 -3.2411121e-08 1.2486137e-08 1.4437229e-08 -3.4962275 0 Loop time of 0.731786 on 1 procs for 355 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49620338436 -3.49622753092 -3.49622753092 Force two-norm initial, final = 0.0131782 2.49239e-11 Force max component initial, final = 0.010987 6.5326e-12 Final line search alpha, max atom move = 0.5 3.2663e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61378 | 0.61378 | 0.61378 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027701 | 0.027701 | 0.027701 | 0.0 | 3.79 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.08973 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 505408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505408 -3.4970721 -3.4970721 -65.036771 15.123323 -3.4619559 -206.77168 -3.4970721 0 505500 -3.497119 -3.497119 -1.5853999 -1.0669223 -1.0392752 -2.6500022 -3.497119 0 505600 -3.497119 -3.497119 0.11956554 -0.064716371 -0.0050019538 0.42841495 -3.497119 0 505700 -3.497119 -3.497119 0.0084346822 0.010180137 0.025782484 -0.010658574 -3.497119 0 505800 -3.497119 -3.497119 0.00022400247 0.00018477131 0.00018228292 0.00030495318 -3.497119 0 505842 -3.497119 -3.497119 -5.6056562e-06 -2.0559594e-05 1.0799018e-05 -7.0563926e-06 -3.497119 0 Loop time of 0.978636 on 1 procs for 434 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49707213532 -3.49711904957 -3.49711904957 Force two-norm initial, final = 0.0182786 3.8895e-09 Force max component initial, final = 0.0152847 1.51935e-09 Final line search alpha, max atom move = 0.5 7.59676e-10 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8175 | 0.8175 | 0.8175 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036475 | 0.036475 | 0.036475 | 0.0 | 3.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.124 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 505842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505842 -3.498203 -3.498203 -81.147984 19.231007 -1.7970824 -260.87788 -3.498203 0 505900 -3.4982795 -3.4982795 -2.3394498 -0.65584214 -2.4654637 -3.8970434 -3.4982795 0 506000 -3.4982796 -3.4982796 -0.005819253 0.043120457 0.00065277708 -0.061230993 -3.4982796 0 506100 -3.4982796 -3.4982796 0.0050964696 0.0065298078 0.0041033027 0.0046562982 -3.4982796 0 506141 -3.4982796 -3.4982796 -0.0043049755 -0.0077368552 -0.0043393224 -0.00083874896 -3.4982796 0 Loop time of 0.588819 on 1 procs for 299 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 = -3.49820299629 -3.49827960662 -3.49827960662 Force two-norm initial, final = 0.0231214 7.03907e-07 Force max component initial, final = 0.0192792 5.71561e-07 Final line search alpha, max atom move = 1 5.71561e-07 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49614 | 0.49614 | 0.49614 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024673 | 0.024673 | 0.024673 | 0.0 | 4.19 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.07 Other | | 0.06749 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 506141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506141 -3.4996113 -3.4996113 -98.980824 19.353804 -0.63690472 -315.65937 -3.4996113 0 506200 -3.4997256 -3.4997256 0.55114222 -0.75774144 3.2222388 -0.81107067 -3.4997256 0 506300 -3.4997257 -3.4997257 0.09779423 0.14473521 0.0650693 0.083578181 -3.4997257 0 506400 -3.4997257 -3.4997257 3.5106539e-05 -9.0711091e-05 3.8437987e-05 0.00015759272 -3.4997257 0 506494 -3.4997257 -3.4997257 -1.1362755e-07 -9.4464583e-07 4.5003111e-07 1.5373208e-07 -3.4997257 0 Loop time of 0.850561 on 1 procs for 353 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49961127424 -3.49972573291 -3.49972573291 Force two-norm initial, final = 0.0280048 1.82731e-10 Force max component initial, final = 0.0233201 6.97577e-11 Final line search alpha, max atom move = 0.5 3.48789e-11 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7256 | 0.7256 | 0.7256 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 3.42 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.05 Other | | 0.09535 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 506494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506494 -3.5013132 -3.5013132 -116.52219 18.984724 -0.21190486 -368.33938 -3.5013132 0 506500 -3.5014198 -3.5014198 44.218691 168.69468 95.952335 -131.99095 -3.5014198 0 506600 -3.5014728 -3.5014728 -2.3866056 -3.0902306 -2.7569037 -1.3126825 -3.5014728 0 506700 -3.5014729 -3.5014729 0.11772621 0.2932824 0.093554978 -0.033658745 -3.5014729 0 506800 -3.5014729 -3.5014729 -0.002000492 -0.0051811626 -0.0015402624 0.000719949 -3.5014729 0 506864 -3.5014729 -3.5014729 -5.2906453e-05 5.5490755e-06 -0.00010998243 -5.4286009e-05 -3.5014729 0 Loop time of 0.823967 on 1 procs for 370 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50131317239 -3.50147287514 -3.50147287514 Force two-norm initial, final = 0.0327609 5.45178e-08 Force max component initial, final = 0.0272012 1.47202e-08 Final line search alpha, max atom move = 0.5 7.36011e-09 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67596 | 0.67596 | 0.67596 | 0.0 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070877 | 0.070877 | 0.070877 | 0.0 | 8.60 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.05 Other | | 0.07664 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 506864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506864 -3.5033213 -3.5033213 -135.03299 14.094721 0.32856176 -419.52226 -3.5033213 0 506900 -3.5035274 -3.5035274 13.04679 2.683579 -5.124283 41.581073 -3.5035274 0 507000 -3.5035332 -3.5035332 -0.030387018 0.25627567 -0.019175051 -0.32826167 -3.5035332 0 507100 -3.5035332 -3.5035332 0.00069735217 -0.0015605738 0.0048032024 -0.0011505721 -3.5035332 0 507200 -3.5035332 -3.5035332 0.0001556512 0.00017506915 0.00015013645 0.000141748 -3.5035332 0 507232 -3.5035332 -3.5035332 4.5941934e-07 -9.6374887e-07 1.9490584e-06 3.929485e-07 -3.5035332 0 Loop time of 0.812546 on 1 procs for 368 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50332125657 -3.5035331761 -3.5035331761 Force two-norm initial, final = 0.0373979 9.92424e-10 Force max component initial, final = 0.0309668 2.2208e-10 Final line search alpha, max atom move = 0.5 1.1104e-10 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66303 | 0.66303 | 0.66303 | 0.0 | 81.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029153 | 0.029153 | 0.029153 | 0.0 | 3.59 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.06 Other | | 0.1197 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 507232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507232 -3.5056411 -3.5056411 -152.78966 6.6522943 2.674724 -467.696 -3.5056411 0 507300 -3.5059091 -3.5059091 4.5263265 3.1481397 2.1686198 8.2622201 -3.5059091 0 507400 -3.5059094 -3.5059094 0.56975685 0.93212759 1.0632268 -0.28608387 -3.5059094 0 507500 -3.5059094 -3.5059094 -0.0086125589 -0.0030859275 0.016481911 -0.03923366 -3.5059094 0 507587 -3.5059094 -3.5059094 2.6665837e-06 -0.00061622539 0.00043268573 0.00019153941 -3.5059094 0 Loop time of 0.711144 on 1 procs for 355 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50564105526 -3.50590937933 -3.50590937933 Force two-norm initial, final = 0.0417759 2.1649e-07 Force max component initial, final = 0.0345045 4.54319e-08 Final line search alpha, max atom move = 0.5 2.27159e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61198 | 0.61198 | 0.61198 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026774 | 0.026774 | 0.026774 | 0.0 | 3.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.06 Other | | 0.07186 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 507587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507587 -3.5082565 -3.5082565 -166.95736 -4.3085135 6.7887867 -503.35234 -3.5082565 0 507600 -3.5085346 -3.5085346 1.3125549 87.330846 -21.176322 -62.216859 -3.5085346 0 507700 -3.5085768 -3.5085768 0.74181666 2.4504919 0.68455882 -0.90960072 -3.5085768 0 507800 -3.5085769 -3.5085769 0.0051627073 0.041946996 -0.017554598 -0.0089042762 -3.5085769 0 507860 -3.5085769 -3.5085769 -0.0064567577 -0.01227196 -0.0020648946 -0.0050334186 -3.5085769 0 Loop time of 0.496055 on 1 procs for 273 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 = -3.50825652627 -3.50857691827 -3.50857691827 Force two-norm initial, final = 0.0452155 1.01558e-06 Force max component initial, final = 0.0371134 9.04187e-07 Final line search alpha, max atom move = 1 9.04187e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41743 | 0.41743 | 0.41743 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 4.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.06 Other | | 0.05735 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 507860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507860 -3.5111087 -3.5111087 -177.58426 -20.626451 13.716608 -525.84294 -3.5111087 0 507900 -3.5114597 -3.5114597 -11.191537 -3.6124369 -18.127471 -11.834703 -3.5114597 0 508000 -3.511467 -3.511467 -0.14976455 -0.12308006 -0.15392981 -0.17228377 -3.511467 0 508100 -3.511467 -3.511467 -0.0055649594 -0.0055978473 0.0059115255 -0.017008557 -3.511467 0 508200 -3.511467 -3.511467 -0.00011417731 -0.0003043716 0.00020201249 -0.00024017281 -3.511467 0 508215 -3.511467 -3.511467 -6.7983587e-08 4.223526e-06 -7.348494e-06 2.9210172e-06 -3.511467 0 Loop time of 0.787439 on 1 procs for 355 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51110871571 -3.51146700051 -3.51146700051 Force two-norm initial, final = 0.0474991 3.27457e-09 Force max component initial, final = 0.0387477 7.75817e-10 Final line search alpha, max atom move = 0.5 3.87908e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67285 | 0.67285 | 0.67285 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028388 | 0.028388 | 0.028388 | 0.0 | 3.61 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.05 Other | | 0.08565 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 508215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508215 -3.5140749 -3.5140749 -181.9837 -42.518925 22.214388 -525.64656 -3.5140749 0 508300 -3.5144383 -3.5144383 3.3394576 -0.4669968 3.2742568 7.2111128 -3.5144383 0 508400 -3.5144389 -3.5144389 0.53458913 0.7664945 0.52886407 0.30840882 -3.5144389 0 508500 -3.5144389 -3.5144389 0.085398941 0.11507389 0.069518279 0.071604657 -3.5144389 0 508600 -3.5144389 -3.5144389 -0.0092568258 -0.009658792 -0.010240637 -0.007871048 -3.5144389 0 508700 -3.5144389 -3.5144389 1.8079803e-05 4.7214709e-05 3.9911438e-05 -3.2886737e-05 -3.5144389 0 508800 -3.5144389 -3.5144389 4.2211646e-08 -7.2768827e-08 6.0663072e-07 -4.0722696e-07 -3.5144389 0 508900 -3.5144389 -3.5144389 -4.5374732e-09 -5.5055805e-09 -1.0857893e-08 2.7510543e-09 -3.5144389 0 508956 -3.5144389 -3.5144389 -6.1449522e-10 -9.5678417e-10 -5.1164345e-10 -3.7505804e-10 -3.5144389 0 Loop time of 1.53622 on 1 procs for 741 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 = -3.51407493832 -3.51443886589 -3.51443886589 Force two-norm initial, final = 0.0477902 1.26228e-13 Force max component initial, final = 0.0387085 7.04059e-14 Final line search alpha, max atom move = 1 7.04059e-14 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077014 | 0.077014 | 0.077014 | 0.0 | 5.01 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.06 Other | | 0.168 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 508956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508956 -3.5169345 -3.5169345 -170.55764 -68.303749 41.736605 -485.10577 -3.5169345 0 509000 -3.5172476 -3.5172476 2.1148342 8.1506944 4.0562485 -5.8624402 -3.5172476 0 509100 -3.5172521 -3.5172521 0.057420786 0.20711989 0.096553179 -0.13141071 -3.5172521 0 509200 -3.5172521 -3.5172521 0.0066512069 0.0074680975 0.011242209 0.0012433138 -3.5172521 0 509300 -3.5172521 -3.5172521 0.00019050094 7.472034e-05 0.0001839072 0.00031287528 -3.5172521 0 509311 -3.5172521 -3.5172521 9.7370242e-08 -1.5332147e-06 2.5544546e-06 -7.2912913e-07 -3.5172521 0 Loop time of 0.817977 on 1 procs for 355 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51693446695 -3.51725213526 -3.51725213526 Force two-norm initial, final = 0.0446682 2.53802e-09 Force max component initial, final = 0.0357011 5.45238e-10 Final line search alpha, max atom move = 0.5 2.72619e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66541 | 0.66541 | 0.66541 | 0.0 | 81.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 4.75 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.06 Other | | 0.1131 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 509311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509311 -3.519369 -3.519369 -146.24966 -97.296675 62.662181 -404.1145 -3.519369 0 509400 -3.5195842 -3.5195842 -0.33171602 -0.73404893 0.8237523 -1.0848514 -3.5195842 0 509500 -3.5195843 -3.5195843 -0.017165409 -0.031196222 -0.055537784 0.035237781 -3.5195843 0 509600 -3.5195843 -3.5195843 -0.0006104963 -0.001211772 0.00012319373 -0.00074291064 -3.5195843 0 509667 -3.5195843 -3.5195843 1.4666439e-07 -5.4962175e-06 5.7679911e-06 1.6821958e-07 -3.5195843 0 Loop time of 0.641539 on 1 procs for 356 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51936903898 -3.51958428777 -3.51958428777 Force two-norm initial, final = 0.037896 1.3855e-09 Force max component initial, final = 0.0297239 4.24012e-10 Final line search alpha, max atom move = 0.5 2.12006e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54094 | 0.54094 | 0.54094 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027361 | 0.027361 | 0.027361 | 0.0 | 4.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.08 Other | | 0.07261 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 509667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509667 -3.5210227 -3.5210227 -101.89291 -127.84709 91.156481 -268.98812 -3.5210227 0 509700 -3.5211143 -3.5211143 9.1923596 -1.2284887 7.9352112 20.870356 -3.5211143 0 509800 -3.5211169 -3.5211169 0.19358935 -0.34023201 0.15144555 0.76955452 -3.5211169 0 509900 -3.5211169 -3.5211169 0.0010718144 -0.00097911832 -0.00088924168 0.0050838032 -3.5211169 0 510000 -3.5211169 -3.5211169 3.6919182e-06 3.5888129e-05 -0.00020148185 0.00017666948 -3.5211169 0 510023 -3.5211169 -3.5211169 2.6808917e-07 -5.9352717e-07 9.3966916e-07 4.5812553e-07 -3.5211169 0 Loop time of 0.65672 on 1 procs for 356 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52102265062 -3.5211168671 -3.5211168671 Force two-norm initial, final = 0.0272063 3.87848e-09 Force max component initial, final = 0.0197763 9.09936e-10 Final line search alpha, max atom move = 0.5 4.54968e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 4.15 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Other | | 0.0748 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 510023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510023 -3.5216707 -3.5216707 -37.052164 -131.42632 119.25309 -98.983259 -3.5216707 0 510100 -3.5216855 -3.5216855 -0.10326219 0.76447963 0.54221093 -1.6164771 -3.5216855 0 510200 -3.5216855 -3.5216855 0.042402543 0.07628603 0.034856494 0.016065104 -3.5216855 0 510300 -3.5216855 -3.5216855 0.00019801222 -0.00015705846 0.00026384523 0.00048724989 -3.5216855 0 510381 -3.5216855 -3.5216855 -2.2531435e-07 -8.1804379e-08 -3.6341224e-07 -2.3072643e-07 -3.5216855 0 Loop time of 1.17965 on 1 procs for 358 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52167070257 -3.52168550837 -3.52168550837 Force two-norm initial, final = 0.015935 2.4925e-10 Force max component initial, final = 0.00965985 6.05885e-11 Final line search alpha, max atom move = 0.5 3.02943e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97476 | 0.97476 | 0.97476 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073315 | 0.073315 | 0.073315 | 0.0 | 6.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.04 Other | | 0.131 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 510381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510381 -3.5213748 -3.5213748 20.60656 -130.26151 136.31327 55.767917 -3.5213748 0 510400 -3.521381 -3.521381 7.0950286 4.8239081 1.1186965 15.342481 -3.521381 0 510500 -3.5213812 -3.5213812 -0.12358863 -0.10446393 -0.18560233 -0.080699641 -3.5213812 0 510600 -3.5213812 -3.5213812 -0.0047937785 -0.0096389735 -8.3934956e-05 -0.0046584271 -3.5213812 0 510688 -3.5213812 -3.5213812 -0.00018301881 -0.00010069315 -0.00031249317 -0.0001358701 -3.5213812 0 Loop time of 1.0772 on 1 procs for 307 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52137478396 -3.52138115184 -3.52138115184 Force two-norm initial, final = 0.0147874 3.11185e-08 Force max component initial, final = 0.0100181 2.29614e-08 Final line search alpha, max atom move = 1 2.29614e-08 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91514 | 0.91514 | 0.91514 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053696 | 0.053696 | 0.053696 | 0.0 | 4.98 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.04 Other | | 0.1078 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 510688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510688 -3.5204463 -3.5204463 62.952058 -117.49199 139.65458 166.69359 -3.5204463 0 510700 -3.5204776 -3.5204776 5.0588862 3.9593716 3.6895002 7.5277867 -3.5204776 0 510800 -3.5204813 -3.5204813 -0.059425693 -0.15060158 -0.16061618 0.13294068 -3.5204813 0 510900 -3.5204813 -3.5204813 0.00026921267 0.0038421995 0.00014843838 -0.0031829999 -3.5204813 0 511000 -3.5204813 -3.5204813 -5.3784818e-05 -0.00036257988 -4.0555704e-05 0.00024178113 -3.5204813 0 511044 -3.5204813 -3.5204813 -8.5405334e-08 -6.4180536e-07 6.2898231e-07 -2.4339296e-07 -3.5204813 0 Loop time of 1.44718 on 1 procs for 356 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52044629268 -3.52048125421 -3.52048125421 Force two-norm initial, final = 0.02044 9.31946e-09 Force max component initial, final = 0.0122514 2.21598e-09 Final line search alpha, max atom move = 0.5 1.10799e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 2.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.03 Other | | 0.1783 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 511044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511044 -3.5192437 -3.5192437 88.312204 -95.184766 132.71328 227.4081 -3.5192437 0 511100 -3.5193029 -3.5193029 2.4631528 1.9876923 7.2741571 -1.8723911 -3.5193029 0 511200 -3.5193029 -3.5193029 0.051215842 0.085137914 0.044716406 0.023793207 -3.5193029 0 511300 -3.5193029 -3.5193029 0.00017169442 0.00037255664 -5.9639294e-05 0.00020216592 -3.5193029 0 511400 -3.5193029 -3.5193029 1.7701746e-07 3.1795415e-08 2.2762401e-07 2.7163295e-07 -3.5193029 0 Loop time of 0.685423 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51924366828 -3.51930292175 -3.51930292175 Force two-norm initial, final = 0.0240637 6.36973e-10 Force max component initial, final = 0.0167164 1.17754e-10 Final line search alpha, max atom move = 0.5 5.8877e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5755 | 0.5755 | 0.5755 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029709 | 0.029709 | 0.029709 | 0.0 | 4.33 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.07956 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 511400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511400 -3.5180317 -3.5180317 91.861236 -78.871214 114.46954 239.98539 -3.5180317 0 511500 -3.5180947 -3.5180947 1.224799 0.31730281 1.3568683 2.0002259 -3.5180947 0 511600 -3.5180947 -3.5180947 0.013577666 0.012647119 0.023135976 0.004949902 -3.5180947 0 511622 -3.5180947 -3.5180947 0.0022640688 -0.007960133 0.0018537776 0.012898562 -3.5180947 0 Loop time of 0.406087 on 1 procs for 222 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 = -3.51803165451 -3.51809470309 -3.51809470309 Force two-norm initial, final = 0.0241085 1.13436e-06 Force max component initial, final = 0.0176449 9.48321e-07 Final line search alpha, max atom move = 1 9.48321e-07 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34166 | 0.34166 | 0.34166 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 4.26 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.07 Other | | 0.04679 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 511622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511622 -3.5169687 -3.5169687 77.680538 -62.601688 89.237516 206.40579 -3.5169687 0 511700 -3.5170174 -3.5170174 0.35397197 -0.64086252 1.7201272 -0.017348748 -3.5170174 0 511800 -3.5170175 -3.5170175 0.0011287765 -0.00077219739 0.0011455184 0.0030130086 -3.5170175 0 511900 -3.5170175 -3.5170175 5.0487828e-06 1.6699075e-05 6.4769616e-06 -8.0296883e-06 -3.5170175 0 511985 -3.5170175 -3.5170175 -4.5145172e-09 1.993407e-08 -4.1590742e-08 8.1131201e-09 -3.5170175 0 Loop time of 0.780561 on 1 procs for 363 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51696867605 -3.51701746087 -3.51701746087 Force two-norm initial, final = 0.0206106 5.01636e-11 Force max component initial, final = 0.0151797 1.01454e-11 Final line search alpha, max atom move = 0.5 5.0727e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66838 | 0.66838 | 0.66838 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028067 | 0.028067 | 0.028067 | 0.0 | 3.60 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.05 Other | | 0.08364 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 511985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511985 -3.5161338 -3.5161338 61.422579 -44.836777 65.775969 163.32854 -3.5161338 0 512000 -3.5161619 -3.5161619 2.2162095 7.9638841 3.9021866 -5.2174422 -3.5161619 0 512100 -3.5161644 -3.5161644 0.16868618 0.18271557 0.23764987 0.085693102 -3.5161644 0 512200 -3.5161644 -3.5161644 0.0056082852 -0.0053640963 0.010762772 0.01142618 -3.5161644 0 512237 -3.5161644 -3.5161644 -0.0035886423 -0.004212415 -0.00037567745 -0.0061778343 -3.5161644 0 Loop time of 0.54147 on 1 procs for 252 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 = -3.51613375164 -3.51616436678 -3.51616436678 Force two-norm initial, final = 0.0160982 7.38717e-07 Force max component initial, final = 0.0120141 4.54417e-07 Final line search alpha, max atom move = 1 4.54417e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 3.79 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.06 Other | | 0.07284 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 512237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512237 -3.5155769 -3.5155769 43.150593 -26.896657 44.162591 112.18584 -3.5155769 0 512300 -3.515591 -3.515591 0.17007333 0.060722133 1.2218371 -0.77233924 -3.515591 0 512400 -3.515591 -3.515591 0.0002721027 0.0003490454 0.005296974 -0.0048297113 -3.515591 0 512500 -3.515591 -3.515591 -3.7513165e-05 -6.1371544e-05 9.733151e-06 -6.0901102e-05 -3.515591 0 512592 -3.515591 -3.515591 2.0672458e-09 4.154409e-07 -7.5756982e-08 -3.3348218e-07 -3.515591 0 Loop time of 0.820976 on 1 procs for 355 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51557686503 -3.51559101039 -3.51559101039 Force two-norm initial, final = 0.0109039 1.32973e-10 Force max component initial, final = 0.00825356 4.23227e-11 Final line search alpha, max atom move = 0.5 2.11614e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71663 | 0.71663 | 0.71663 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028417 | 0.028417 | 0.028417 | 0.0 | 3.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.07537 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 512592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512592 -3.5153195 -3.5153195 18.557998 -14.427853 19.040454 51.061391 -3.5153195 0 512600 -3.5153221 -3.5153221 2.0904751 5.9645148 14.887512 -14.580602 -3.5153221 0 512700 -3.5153226 -3.5153226 0.0029309707 -0.0037383915 0.0078350356 0.0046962679 -3.5153226 0 512800 -3.5153226 -3.5153226 2.6190311e-06 -1.6584247e-05 1.1935923e-05 1.2505417e-05 -3.5153226 0 512900 -3.5153226 -3.5153226 -1.1345965e-07 -2.1496863e-07 -1.9361066e-07 6.8200333e-08 -3.5153226 0 513000 -3.5153226 -3.5153226 -3.4249352e-08 1.7143933e-08 4.0772057e-09 -1.239692e-07 -3.5153226 0 513100 -3.5153226 -3.5153226 1.0429297e-10 5.3399742e-11 -1.3051249e-10 3.8999167e-10 -3.5153226 0 513107 -3.5153226 -3.5153226 3.4168061e-10 -2.2296982e-10 8.3163346e-10 4.1637818e-10 -3.5153226 0 Loop time of 1.01137 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 = -3.51531947899 -3.51532256873 -3.51532256873 Force two-norm initial, final = 0.00501436 9.68339e-14 Force max component initial, final = 0.00375706 6.11937e-14 Final line search alpha, max atom move = 1 6.11937e-14 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84691 | 0.84691 | 0.84691 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 4.33 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.08 Other | | 0.1197 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 513107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513107 -3.5153673 -3.5153673 -3.6017302 0.41248279 -3.1350212 -8.0826522 -3.5153673 0 513200 -3.5153673 -3.5153673 0.033550025 0.05496896 -0.018769417 0.064450532 -3.5153673 0 513220 -3.5153673 -3.5153673 -0.0019803215 -0.0019956437 -0.010018739 0.0060734186 -3.5153673 0 Loop time of 0.263865 on 1 procs for 113 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 = -3.51536725418 -3.51536732212 -3.51536732212 Force two-norm initial, final = 0.000752694 9.69062e-07 Force max component initial, final = 0.000594747 7.37203e-07 Final line search alpha, max atom move = 1 7.37203e-07 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22936 | 0.22936 | 0.22936 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093744 | 0.0093744 | 0.0093744 | 0.0 | 3.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.06 Other | | 0.02494 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 513220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513220 -3.5157186 -3.5157186 -25.524293 15.00521 -24.869757 -66.708331 -3.5157186 0 513300 -3.5157237 -3.5157237 -0.044214904 -0.069130615 0.044442317 -0.10795641 -3.5157237 0 513400 -3.5157237 -3.5157237 -0.00034189788 0.00077585271 -0.00036078301 -0.0014407633 -3.5157237 0 513500 -3.5157237 -3.5157237 -3.8780968e-05 -4.3884732e-05 -7.5386468e-05 2.9282954e-06 -3.5157237 0 513575 -3.5157237 -3.5157237 4.810174e-10 9.1587103e-08 -6.7198953e-08 -2.2945097e-08 -3.5157237 0 Loop time of 0.664683 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51571859311 -3.51572371822 -3.51572371822 Force two-norm initial, final = 0.00641009 4.71022e-11 Force max component initial, final = 0.00490856 1.03326e-11 Final line search alpha, max atom move = 0.5 5.1663e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55695 | 0.55695 | 0.55695 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027694 | 0.027694 | 0.027694 | 0.0 | 4.17 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.06 Other | | 0.07955 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 513575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513575 -3.5163632 -3.5163632 -44.03326 33.478686 -46.033466 -119.545 -3.5163632 0 513600 -3.5163797 -3.5163797 -6.3314041 -11.265171 -2.0378964 -5.6911448 -3.5163797 0 513700 -3.5163804 -3.5163804 -0.24795287 -0.32119478 -0.6138108 0.19114697 -3.5163804 0 513800 -3.5163804 -3.5163804 -0.00069868796 -0.00014423927 -0.0011937393 -0.00075808529 -3.5163804 0 513900 -3.5163804 -3.5163804 1.4512342e-06 -4.8756914e-07 1.1073603e-05 -6.2323312e-06 -3.5163804 0 514000 -3.5163804 -3.5163804 2.0936794e-08 3.5417093e-08 6.421956e-08 -3.6826269e-08 -3.5163804 0 514035 -3.5163804 -3.5163804 -1.1117021e-08 -1.7530622e-08 -3.0828187e-08 1.5007745e-08 -3.5163804 0 Loop time of 1.05532 on 1 procs for 460 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 = -3.51636320257 -3.51638036559 -3.51638036559 Force two-norm initial, final = 0.0116703 4.26812e-12 Force max component initial, final = 0.00879576 2.268e-12 Final line search alpha, max atom move = 1 2.268e-12 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88306 | 0.88306 | 0.88306 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053777 | 0.053777 | 0.053777 | 0.0 | 5.10 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.1177 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 514035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514035 -3.5172736 -3.5172736 -61.020503 47.407825 -66.265026 -164.20431 -3.5172736 0 514100 -3.5173071 -3.5173071 1.0202353 -0.79467311 1.4930808 2.3622982 -3.5173071 0 514200 -3.5173071 -3.5173071 0.089127203 0.12751516 -0.024585316 0.16445176 -3.5173071 0 514300 -3.5173071 -3.5173071 0.0004727006 4.7076608e-05 0.00066454259 0.00070648259 -3.5173071 0 514391 -3.5173071 -3.5173071 -7.9486143e-08 -8.7954073e-07 1.9613105e-07 4.4495125e-07 -3.5173071 0 Loop time of 0.925216 on 1 procs for 356 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51727357536 -3.51730710695 -3.51730710695 Force two-norm initial, final = 0.0161935 1.46537e-09 Force max component initial, final = 0.0120801 3.72614e-10 Final line search alpha, max atom move = 0.5 1.86307e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76021 | 0.76021 | 0.76021 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060893 | 0.060893 | 0.060893 | 0.0 | 6.58 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.05 Other | | 0.1035 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 514391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514391 -3.5183897 -3.5183897 -74.535986 61.308253 -86.40042 -198.51579 -3.5183897 0 514400 -3.5184314 -3.5184314 -22.316012 -24.342889 -36.853135 -5.752012 -3.5184314 0 514500 -3.5184397 -3.5184397 0.082028604 1.0532578 -0.17624916 -0.63092286 -3.5184397 0 514600 -3.5184397 -3.5184397 3.6060674e-05 -0.00012312404 1.7637274e-05 0.00021366879 -3.5184397 0 514700 -3.5184397 -3.5184397 -3.6988243e-06 -5.2381793e-06 2.4745236e-06 -8.3328173e-06 -3.5184397 0 514705 -3.5184397 -3.5184397 -1.2743665e-06 -2.5703192e-06 -1.1653654e-06 -8.741497e-08 -3.5184397 0 Loop time of 0.57725 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 = -3.51838973149 -3.51843967028 -3.51843967028 Force two-norm initial, final = 0.0198072 3.27293e-10 Force max component initial, final = 0.0146017 1.88997e-10 Final line search alpha, max atom move = 1 1.88997e-10 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48369 | 0.48369 | 0.48369 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 4.21 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.06 Other | | 0.0688 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 514705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514705 -3.5196096 -3.5196096 -83.026975 76.570258 -105.34178 -220.3094 -3.5196096 0 514800 -3.5196693 -3.5196693 0.3726027 -0.099423615 0.32525699 0.89197472 -3.5196693 0 514900 -3.5196693 -3.5196693 0.038665889 -0.052064443 0.1086984 0.059363707 -3.5196693 0 515000 -3.5196693 -3.5196693 0.018468669 -0.0064231294 0.049418207 0.012410929 -3.5196693 0 515100 -3.5196693 -3.5196693 -0.0013909971 -0.011011396 0.0091756106 -0.0023372058 -3.5196693 0 515200 -3.5196693 -3.5196693 0.00061496679 0.00043473585 -0.00036551344 0.001775678 -3.5196693 0 515300 -3.5196693 -3.5196693 -6.4444496e-05 5.8839923e-05 -0.00017681112 -7.536229e-05 -3.5196693 0 515400 -3.5196693 -3.5196693 1.2072608e-05 9.0555798e-06 1.590028e-05 1.1261963e-05 -3.5196693 0 515411 -3.5196693 -3.5196693 -6.5343403e-09 2.7377591e-07 -9.5494218e-08 -1.9788471e-07 -3.5196693 0 Loop time of 1.7027 on 1 procs for 706 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51960961585 -3.51966930189 -3.51966930189 Force two-norm initial, final = 0.0221977 1.78097e-10 Force max component initial, final = 0.0162013 3.97187e-11 Final line search alpha, max atom move = 0.5 1.98594e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4429 | 1.4429 | 1.4429 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076476 | 0.076476 | 0.076476 | 0.0 | 4.49 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1822 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 515411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515411 -3.520761 -3.520761 -74.243781 95.449872 -121.25323 -196.92799 -3.520761 0 515500 -3.5208123 -3.5208123 -0.48000155 -1.4415358 0.75717965 -0.75564852 -3.5208123 0 515600 -3.5208123 -3.5208123 -0.039424059 -0.050588801 -0.047866373 -0.019817002 -3.5208123 0 515700 -3.5208123 -3.5208123 -0.00096573453 -0.00413385 -0.0018481166 0.003084763 -3.5208123 0 515767 -3.5208123 -3.5208123 -1.3170616e-07 3.560457e-06 -3.7448235e-06 -2.1075188e-07 -3.5208123 0 Loop time of 1.36583 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52076102624 -3.52081231579 -3.52081231579 Force two-norm initial, final = 0.021402 1.34651e-08 Force max component initial, final = 0.0144784 3.37157e-09 Final line search alpha, max atom move = 0.5 1.68578e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 81.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068767 | 0.068767 | 0.068767 | 0.0 | 5.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.012666 | 0.012666 | 0.012666 | 0.0 | 0.93 Other | | 0.1763 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 515767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515767 -3.521573 -3.521573 -51.333043 113.76658 -131.34874 -136.41698 -3.521573 0 515800 -3.521598 -3.521598 14.943626 13.757679 16.9082 14.165001 -3.521598 0 515900 -3.521599 -3.521599 -0.20281491 0.30988305 -0.69468877 -0.223639 -3.521599 0 516000 -3.521599 -3.521599 -0.00049208388 -0.0098500534 0.0083943286 -2.052688e-05 -3.521599 0 516048 -3.521599 -3.521599 0.0002625508 -0.00041095412 0.00060953552 0.00058907099 -3.521599 0 Loop time of 0.65888 on 1 procs for 281 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52157299013 -3.52159899464 -3.52159899464 Force two-norm initial, final = 0.0179428 8.55331e-08 Force max component initial, final = 0.0100275 4.48083e-08 Final line search alpha, max atom move = 1 4.48083e-08 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55858 | 0.55858 | 0.55858 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 3.29 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.05 Other | | 0.07816 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 516048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516048 -3.5217098 -3.5217098 -7.2295436 130.47113 -131.93111 -20.228653 -3.5217098 0 516100 -3.5217129 -3.5217129 -0.019439094 0.076475013 -0.077677928 -0.057114368 -3.5217129 0 516200 -3.5217129 -3.5217129 1.4133751e-05 -9.2767015e-05 0.00017688234 -4.1714072e-05 -3.5217129 0 516300 -3.5217129 -3.5217129 1.3366283e-07 -3.2916716e-07 -3.8701192e-07 1.1171676e-06 -3.5217129 0 516309 -3.5217129 -3.5217129 1.2145533e-06 2.1790514e-06 1.0399808e-06 4.2462771e-07 -3.5217129 0 Loop time of 0.602322 on 1 procs for 261 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 = -3.52170979948 -3.52171289568 -3.52171289568 Force two-norm initial, final = 0.0137651 1.88643e-10 Force max component initial, final = 0.00969643 1.60106e-10 Final line search alpha, max atom move = 1 1.60106e-10 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50933 | 0.50933 | 0.50933 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 3.32 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.04 Other | | 0.07262 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 516309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516309 -3.5208791 -3.5208791 55.877428 139.19373 -120.47455 148.91311 -3.5208791 0 516400 -3.5209077 -3.5209077 -0.72717634 -0.41332825 -0.79445569 -0.97374507 -3.5209077 0 516500 -3.5209077 -3.5209077 0.069386683 -0.10760593 0.22691396 0.088852018 -3.5209077 0 516600 -3.5209077 -3.5209077 0.00033871151 -0.00016765055 -0.0007486394 0.0019324245 -3.5209077 0 516619 -3.5209077 -3.5209077 -0.0002295958 -0.00060049752 -0.00018084997 9.2560079e-05 -3.5209077 0 Loop time of 0.593068 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52087907726 -3.52090768648 -3.52090768648 Force two-norm initial, final = 0.0193128 5.07205e-08 Force max component initial, final = 0.0109443 4.41302e-08 Final line search alpha, max atom move = 1 4.41302e-08 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49545 | 0.49545 | 0.49545 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 4.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.07 Other | | 0.07125 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 516619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516619 -3.5190185 -3.5190185 125.4135 132.72814 -99.086162 342.59853 -3.5190185 0 516700 -3.5191513 -3.5191513 -2.301757 -3.6013251 -2.2733481 -1.0305977 -3.5191513 0 516800 -3.5191513 -3.5191513 -0.0022550446 -0.005469516 -0.0011584146 -0.00013720319 -3.5191513 0 516900 -3.5191513 -3.5191513 -7.6159019e-06 -1.5349775e-05 -4.4199199e-05 3.6701268e-05 -3.5191513 0 517000 -3.5191513 -3.5191513 -1.2316061e-06 5.6170465e-08 -2.7665476e-06 -9.8444097e-07 -3.5191513 0 517051 -3.5191513 -3.5191513 2.0497066e-07 8.1835477e-09 3.556749e-07 2.5105354e-07 -3.5191513 0 Loop time of 0.906701 on 1 procs for 432 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 = -3.51901853197 -3.51915129146 -3.51915129146 Force two-norm initial, final = 0.0339167 3.80273e-11 Force max component initial, final = 0.0251827 2.61574e-11 Final line search alpha, max atom move = 1 2.61574e-11 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75222 | 0.75222 | 0.75222 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036586 | 0.036586 | 0.036586 | 0.0 | 4.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.1172 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 517051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517051 -3.5163784 -3.5163784 186.56337 113.21492 -71.788237 518.26343 -3.5163784 0 517100 -3.516657 -3.516657 10.295676 11.914452 17.34379 1.6287869 -3.516657 0 517200 -3.516658 -3.516658 0.022458681 -0.0026382108 -0.0065713051 0.076585558 -3.516658 0 517300 -3.516658 -3.516658 0.012889337 0.024973884 0.015056562 -0.0013624368 -3.516658 0 517321 -3.516658 -3.516658 -0.00083355047 0.002829597 -0.00088611236 -0.004444136 -3.516658 0 Loop time of 0.582859 on 1 procs for 270 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51637841156 -3.51665804918 -3.51665804918 Force two-norm initial, final = 0.0486124 5.85185e-07 Force max component initial, final = 0.0381069 3.26728e-07 Final line search alpha, max atom move = 1 3.26728e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48508 | 0.48508 | 0.48508 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.07455 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 517321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517321 -3.5133716 -3.5133716 221.9676 81.882017 -47.475133 631.49591 -3.5133716 0 517400 -3.5137658 -3.5137658 -1.2280478 -2.137572 -0.33226357 -1.2143078 -3.5137658 0 517500 -3.5137659 -3.5137659 0.008550185 -0.014213685 0.026864363 0.012999878 -3.5137659 0 517600 -3.5137659 -3.5137659 0.0001348284 0.000844035 -0.00039654542 -4.3004386e-05 -3.5137659 0 517637 -3.5137659 -3.5137659 -6.2838486e-06 -7.440425e-05 0.00011951106 -6.3958354e-05 -3.5137659 0 Loop time of 0.687467 on 1 procs for 316 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51337162362 -3.51376591528 -3.51376591528 Force two-norm initial, final = 0.0581651 1.20041e-08 Force max component initial, final = 0.0464544 8.79688e-09 Final line search alpha, max atom move = 1 8.79688e-09 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56115 | 0.56115 | 0.56115 | 0.0 | 81.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054643 | 0.054643 | 0.054643 | 0.0 | 7.95 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.07 Other | | 0.0711 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 517637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517637 -3.5103478 -3.5103478 232.79908 50.836945 -28.532099 676.0924 -3.5103478 0 517700 -3.5107846 -3.5107846 -1.7615019 0.46301431 -3.6536775 -2.0938426 -3.5107846 0 517800 -3.510785 -3.510785 0.27400514 0.42539731 0.14648361 0.25013451 -3.510785 0 517883 -3.510785 -3.510785 0.00040911935 0.0011288705 0.0022614493 -0.0021629617 -3.510785 0 Loop time of 0.439241 on 1 procs for 246 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51034777801 -3.51078504821 -3.51078504821 Force two-norm initial, final = 0.0617054 2.51902e-07 Force max component initial, final = 0.0497638 1.66555e-07 Final line search alpha, max atom move = 1 1.66555e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36845 | 0.36845 | 0.36845 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 4.20 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.05 Other | | 0.05208 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 517883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517883 -3.5075148 -3.5075148 222.54465 18.082087 -15.921745 665.47361 -3.5075148 0 517900 -3.5079012 -3.5079012 36.800045 121.05671 49.896691 -60.553271 -3.5079012 0 518000 -3.5079307 -3.5079307 1.1301691 0.43448328 4.0243843 -1.0683601 -3.5079307 0 518100 -3.5079308 -3.5079308 0.00025070535 -0.00036567096 0.00044029189 0.00067749512 -3.5079308 0 518200 -3.5079308 -3.5079308 1.1799248e-05 3.4003954e-05 -2.3672128e-06 3.7610016e-06 -3.5079308 0 518238 -3.5079308 -3.5079308 -1.5114366e-09 2.2381284e-08 -5.6664313e-08 2.974872e-08 -3.5079308 0 Loop time of 1.08571 on 1 procs for 355 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50751476276 -3.50793075746 -3.50793075746 Force two-norm initial, final = 0.0603777 2.4057e-11 Force max component initial, final = 0.0490133 6.64383e-12 Final line search alpha, max atom move = 0.5 3.32191e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90814 | 0.90814 | 0.90814 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043286 | 0.043286 | 0.043286 | 0.0 | 3.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.05 Other | | 0.1336 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 518238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518238 -3.5049602 -3.5049602 206.29934 0.9025686 -7.4405902 625.43604 -3.5049602 0 518300 -3.5053221 -3.5053221 10.367385 -4.2349245 14.468499 20.868581 -3.5053221 0 518400 -3.5053227 -3.5053227 0.53603823 -0.12511208 0.85119929 0.88202747 -3.5053227 0 518500 -3.5053227 -3.5053227 0.00080009607 -0.0048805747 0.0062435438 0.0010373191 -3.5053227 0 518600 -3.5053227 -3.5053227 -0.00068701763 -0.00064158048 -0.00049068734 -0.00092878506 -3.5053227 0 518641 -3.5053227 -3.5053227 -5.1846181e-07 -3.4426651e-07 -1.0616443e-06 -1.4947462e-07 -3.5053227 0 Loop time of 0.836225 on 1 procs for 403 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50496023783 -3.50532269034 -3.50532269034 Force two-norm initial, final = 0.0564057 8.02841e-10 Force max component initial, final = 0.0460935 1.74316e-10 Final line search alpha, max atom move = 0.5 8.71579e-11 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71315 | 0.71315 | 0.71315 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031957 | 0.031957 | 0.031957 | 0.0 | 3.82 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.06 Other | | 0.09051 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109178 ave 109178 max 109178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109178 Ave neighs/atom = 941.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 518641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518641 -3.5027209 -3.5027209 184.34274 -10.747866 -2.731472 566.50757 -3.5027209 0 518700 -3.5030158 -3.5030158 -12.65834 -11.548134 -16.501589 -9.9252967 -3.5030158 0 518800 -3.503017 -3.503017 -1.4724531 -0.76862829 -1.5662148 -2.0825163 -3.503017 0 518900 -3.503017 -3.503017 -0.057124962 -0.10201284 0.00094746873 -0.070309511 -3.503017 0 518996 -3.503017 -3.503017 1.7384825e-05 -2.4736694e-06 0.00012002858 -6.5400435e-05 -3.503017 0 Loop time of 0.704093 on 1 procs for 355 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50272086924 -3.50301699232 -3.50301699232 Force two-norm initial, final = 0.0508135 4.41201e-08 Force max component initial, final = 0.041776 1.23021e-08 Final line search alpha, max atom move = 0.5 6.15103e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5856 | 0.5856 | 0.5856 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 3.75 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.05 Other | | 0.09165 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 518996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518996 -3.5031915 -3.5031915 -12.496354 -2.939656 4.5800141 -39.129419 -3.5031915 0 519000 -3.5031926 -3.5031926 1.0783103 0.61224021 5.3117401 -2.6890493 -3.5031926 0 519100 -3.5031931 -3.5031931 0.014769221 -0.017543306 0.028781584 0.033069384 -3.5031931 0 519200 -3.5031931 -3.5031931 1.1234984e-05 4.8803011e-05 6.4266317e-05 -7.9364375e-05 -3.5031931 0 519284 -3.5031931 -3.5031931 1.5392651e-07 -8.108616e-07 4.4938603e-07 8.2325509e-07 -3.5031931 0 Loop time of 1.1254 on 1 procs for 288 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50319145878 -3.50319310217 -3.50319310217 Force two-norm initial, final = 0.00352015 2.00096e-10 Force max component initial, final = 0.00288718 6.07443e-11 Final line search alpha, max atom move = 1 6.07443e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93045 | 0.93045 | 0.93045 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 3.44 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.04 Other | | 0.1557 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 519284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519284 -3.5009779 -3.5009779 159.07122 -18.779743 -0.33552803 496.32893 -3.5009779 0 519300 -3.5011835 -3.5011835 -37.537187 -25.067083 -22.319814 -65.224664 -3.5011835 0 519400 -3.5012053 -3.5012053 -0.22117771 -0.5406203 -0.034191973 -0.088720867 -3.5012053 0 519500 -3.5012053 -3.5012053 -0.00092163859 -0.00048314965 -0.0026117581 0.00032999202 -3.5012053 0 519600 -3.5012053 -3.5012053 -3.2007415e-06 -7.04238e-06 -1.0777878e-06 -1.4820568e-06 -3.5012053 0 519700 -3.5012053 -3.5012053 -6.3783713e-09 -1.2806573e-08 -1.7667216e-10 -6.1518691e-09 -3.5012053 0 519734 -3.5012053 -3.5012053 -5.7647437e-10 -1.6319044e-09 8.0920911e-10 -9.0672784e-10 -3.5012053 0 Loop time of 1.3752 on 1 procs for 450 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50097790124 -3.50120525958 -3.50120525958 Force two-norm initial, final = 0.0443353 2.39582e-13 Force max component initial, final = 0.0366202 1.20475e-13 Final line search alpha, max atom move = 1 1.20475e-13 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053088 | 0.053088 | 0.053088 | 0.0 | 3.86 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.04 Other | | 0.1724 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 519734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519734 -3.4993609 -3.4993609 133.12345 -23.710112 0.84951672 422.23095 -3.4993609 0 519800 -3.4995269 -3.4995269 5.0590277 3.9899266 6.8520017 4.3351548 -3.4995269 0 519900 -3.4995274 -3.4995274 -0.2451564 0.080453325 0.31472342 -1.1306459 -3.4995274 0 520000 -3.4995274 -3.4995274 -0.033281609 -0.067697379 -0.11986971 0.087722261 -3.4995274 0 520090 -3.4995274 -3.4995274 -7.4790119e-05 0.00031163043 -0.00026664818 -0.00026935261 -3.4995274 0 Loop time of 1.13257 on 1 procs for 356 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49936093587 -3.49952742832 -3.49952742832 Force two-norm initial, final = 0.0376415 4.87687e-07 Force max component initial, final = 0.031169 1.13953e-07 Final line search alpha, max atom move = 0.5 5.69766e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98578 | 0.98578 | 0.98578 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 2.57 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.04 Other | | 0.1171 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 520090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520090 -3.4980309 -3.4980309 108.81488 -24.944516 1.8763176 349.51284 -3.4980309 0 520100 -3.4981259 -3.4981259 -34.597872 -105.83287 21.692096 -19.652848 -3.4981259 0 520200 -3.4981463 -3.4981463 -0.41633825 -0.24379529 -0.43473432 -0.57048514 -3.4981463 0 520300 -3.4981463 -3.4981463 -0.00027435282 -0.00035622755 -0.00015929434 -0.00030753658 -3.4981463 0 520400 -3.4981463 -3.4981463 -2.7540558e-07 1.3073512e-07 -5.31317e-07 -4.2563486e-07 -3.4981463 0 520447 -3.4981463 -3.4981463 -7.2646481e-08 -7.938544e-08 -6.4335304e-08 -7.4218699e-08 -3.4981463 0 Loop time of 1.22619 on 1 procs for 357 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49803087878 -3.49814633504 -3.49814633504 Force two-norm initial, final = 0.0310976 2.60848e-11 Force max component initial, final = 0.0258125 5.86527e-12 Final line search alpha, max atom move = 0.5 2.93263e-12 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060457 | 0.060457 | 0.060457 | 0.0 | 4.93 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.03 Other | | 0.1325 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 520447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520447 -3.4969726 -3.4969726 86.448047 -22.125628 2.3860329 279.08374 -3.4969726 0 520500 -3.4970471 -3.4970471 -2.6003361 -2.4356767 -2.2101649 -3.1551667 -3.4970471 0 520600 -3.4970472 -3.4970472 0.0022764716 0.0090481905 0.00011640763 -0.0023351833 -3.4970472 0 520700 -3.4970472 -3.4970472 0.00045958183 0.00050016133 0.00020058331 0.00067800084 -3.4970472 0 520800 -3.4970472 -3.4970472 1.5126791e-07 2.8078269e-06 -2.83004e-06 4.7601686e-07 -3.4970472 0 520802 -3.4970472 -3.4970472 -1.9616132e-09 -2.7471032e-07 2.9422379e-07 -2.5398308e-08 -3.4970472 0 Loop time of 0.709668 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49697263425 -3.49704721167 -3.49704721167 Force two-norm initial, final = 0.0247834 1.1145e-10 Force max component initial, final = 0.0206189 2.6695e-11 Final line search alpha, max atom move = 0.5 1.33475e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59177 | 0.59177 | 0.59177 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030244 | 0.030244 | 0.030244 | 0.0 | 4.26 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.05 Other | | 0.08713 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 520802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520802 -3.4961719 -3.4961719 63.77568 -18.566705 0.078048334 209.8157 -3.4961719 0 520900 -3.4962151 -3.4962151 0.065172201 -0.14998167 0.47112336 -0.12562509 -3.4962151 0 521000 -3.4962151 -3.4962151 0.0003466271 0.00022412474 0.00051543685 0.00030031971 -3.4962151 0 521100 -3.4962151 -3.4962151 5.0610957e-07 -1.8364172e-08 7.8309027e-07 7.5360262e-07 -3.4962151 0 521163 -3.4962151 -3.4962151 2.0932298e-09 2.7413088e-10 3.4385176e-09 2.567041e-09 -3.4962151 0 Loop time of 0.731035 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49617188052 -3.49621513626 -3.49621513626 Force two-norm initial, final = 0.018633 7.48214e-13 Force max component initial, final = 0.0155061 2.54172e-13 Final line search alpha, max atom move = 0.5 1.27086e-13 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60922 | 0.60922 | 0.60922 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030979 | 0.030979 | 0.030979 | 0.0 | 4.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.09031 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 521163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521163 -3.4956175 -3.4956175 43.378092 -14.388053 0.68860468 143.83373 -3.4956175 0 521200 -3.495638 -3.495638 1.1523702 2.9136553 1.200035 -0.65657986 -3.495638 0 521300 -3.4956382 -3.4956382 0.0148377 0.014635113 0.0090915832 0.020786403 -3.4956382 0 521400 -3.4956382 -3.4956382 7.1400102e-06 -1.5015494e-05 2.3242139e-05 1.3193386e-05 -3.4956382 0 521500 -3.4956382 -3.4956382 1.5686268e-07 2.3717406e-07 2.351816e-07 -1.7676189e-09 -3.4956382 0 521518 -3.4956382 -3.4956382 -1.4746183e-09 9.7115236e-09 -1.4981291e-09 -1.2637249e-08 -3.4956382 0 Loop time of 0.726324 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49561746491 -3.49563821913 -3.49563821913 Force two-norm initial, final = 0.0127915 9.22979e-12 Force max component initial, final = 0.0106323 1.82027e-12 Final line search alpha, max atom move = 0.5 9.10137e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60409 | 0.60409 | 0.60409 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032121 | 0.032121 | 0.032121 | 0.0 | 4.42 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.08935 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 521518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521518 -3.4953016 -3.4953016 23.932793 -8.3215039 -0.74925588 80.869138 -3.4953016 0 521600 -3.4953084 -3.4953084 -0.050560961 0.072798729 -0.086849549 -0.13763206 -3.4953084 0 521700 -3.4953084 -3.4953084 -0.0013678091 -0.00096833967 -0.0016393062 -0.0014957814 -3.4953084 0 521800 -3.4953084 -3.4953084 -1.972578e-06 -4.6403746e-06 -1.01728e-06 -2.6007948e-07 -3.4953084 0 521900 -3.4953084 -3.4953084 -6.518788e-09 3.4558784e-09 -1.6864029e-09 -2.1325839e-08 -3.4953084 0 522000 -3.4953084 -3.4953084 3.2882998e-10 -5.8481403e-10 1.1482036e-10 1.4564836e-09 -3.4953084 0 522005 -3.4953084 -3.4953084 1.8172033e-10 -3.2733073e-10 -3.9859969e-10 1.2710914e-09 -3.4953084 0 Loop time of 0.993396 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 = -3.495301627 -3.49530839123 -3.49530839123 Force two-norm initial, final = 0.0072087 2.16684e-13 Force max component initial, final = 0.0059789 9.39756e-14 Final line search alpha, max atom move = 1 9.39756e-14 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82743 | 0.82743 | 0.82743 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042604 | 0.042604 | 0.042604 | 0.0 | 4.29 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.07 Other | | 0.1225 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 522005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522005 -3.4952198 -3.4952198 8.3247753 1.3439252 0.32300906 23.307392 -3.4952198 0 522100 -3.4952203 -3.4952203 0.015604803 0.0031888003 -0.014225432 0.05785104 -3.4952203 0 522200 -3.4952203 -3.4952203 0.0010219252 0.0015343733 0.0024662427 -0.00093484039 -3.4952203 0 522300 -3.4952203 -3.4952203 -1.0725535e-05 -4.2383736e-06 -8.0927885e-06 -1.9845444e-05 -3.4952203 0 522400 -3.4952203 -3.4952203 -5.5036348e-07 -3.5882405e-07 -6.8840718e-07 -6.0385921e-07 -3.4952203 0 522500 -3.4952203 -3.4952203 1.1994353e-09 3.2171468e-10 1.9546211e-09 1.3219702e-09 -3.4952203 0 522525 -3.4952203 -3.4952203 -2.6330858e-10 -7.0920364e-11 -8.2505276e-10 1.0604739e-10 -3.4952203 0 Loop time of 1.07146 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 = -3.4952197922 -3.49522032334 -3.49522032334 Force two-norm initial, final = 0.00203674 8.90579e-14 Force max component initial, final = 0.00172334 6.1006e-14 Final line search alpha, max atom move = 1 6.1006e-14 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89359 | 0.89359 | 0.89359 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 4.37 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.08 Other | | 0.13 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 522525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522525 -3.4953687 -3.4953687 -10.909578 3.5691707 -0.034674473 -36.26323 -3.4953687 0 522600 -3.4953701 -3.4953701 -0.0066273965 -0.060871149 0.049971947 -0.0089829874 -3.4953701 0 522700 -3.4953701 -3.4953701 -0.0058808405 -0.0015676906 -0.0011563282 -0.014918503 -3.4953701 0 522800 -3.4953701 -3.4953701 0.001651647 0.0035147746 0.00045464963 0.00098551673 -3.4953701 0 522887 -3.4953701 -3.4953701 1.0386073e-06 6.4005458e-05 2.059821e-05 -8.1487846e-05 -3.4953701 0 Loop time of 0.728266 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49536872278 -3.49537011454 -3.49537011454 Force two-norm initial, final = 0.00322166 1.3261e-08 Force max component initial, final = 0.00268138 6.02537e-09 Final line search alpha, max atom move = 0.5 3.01269e-09 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60634 | 0.60634 | 0.60634 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032564 | 0.032564 | 0.032564 | 0.0 | 4.47 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.08 Other | | 0.08868 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108674 ave 108674 max 108674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108674 Ave neighs/atom = 936.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 522887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522887 -3.4957519 -3.4957519 -28.275787 8.6969608 -0.14297666 -93.381344 -3.4957519 0 522900 -3.4957604 -3.4957604 17.301262 20.410484 13.337653 18.15565 -3.4957604 0 523000 -3.4957612 -3.4957612 -0.026379102 -0.13715863 0.092917347 -0.034896027 -3.4957612 0 523100 -3.4957612 -3.4957612 -0.00028802422 8.0651635e-05 -0.00056984869 -0.00037487561 -3.4957612 0 523200 -3.4957612 -3.4957612 1.7317614e-06 4.6369597e-06 8.4266662e-07 -2.843422e-07 -3.4957612 0 523242 -3.4957612 -3.4957612 -2.7700319e-09 -2.9989338e-11 -2.7315224e-08 1.9035117e-08 -3.4957612 0 Loop time of 0.736889 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49575188688 -3.49576124966 -3.49576124966 Force two-norm initial, final = 0.00828055 2.24262e-11 Force max component initial, final = 0.00690451 5.1389e-12 Final line search alpha, max atom move = 0.5 2.56945e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61381 | 0.61381 | 0.61381 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031794 | 0.031794 | 0.031794 | 0.0 | 4.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.07 Other | | 0.09061 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 523242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523242 -3.4963759 -3.4963759 -47.790884 10.818226 -2.9313295 -151.25955 -3.4963759 0 523300 -3.4964007 -3.4964007 -0.87618709 -3.0450742 0.63593655 -0.21942367 -3.4964007 0 523400 -3.4964007 -3.4964007 -0.0058916307 -0.0011718658 -0.002995782 -0.013507244 -3.4964007 0 523500 -3.4964007 -3.4964007 -9.4901537e-07 4.4750142e-06 -8.9819995e-06 1.6599392e-06 -3.4964007 0 523576 -3.4964007 -3.4964007 1.8073628e-08 4.7124248e-08 -5.370922e-09 1.2467559e-08 -3.4964007 0 Loop time of 0.674049 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49637594685 -3.49640071546 -3.49640071546 Force two-norm initial, final = 0.0133729 1.0364e-11 Force max component initial, final = 0.0111827 3.48322e-12 Final line search alpha, max atom move = 0.5 1.74161e-12 Iterations, force evaluations = 334 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56251 | 0.56251 | 0.56251 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028877 | 0.028877 | 0.028877 | 0.0 | 4.28 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.08216 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 523576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523576 -3.4972503 -3.4972503 -61.8971 17.264865 0.59548255 -203.55165 -3.4972503 0 523600 -3.497295 -3.497295 16.791813 1.8268111 33.651274 14.897355 -3.497295 0 523700 -3.4972972 -3.4972972 0.012086967 -0.069441952 0.024570031 0.081132822 -3.4972972 0 523800 -3.4972972 -3.4972972 6.5367637e-06 2.6139292e-05 -3.8255738e-05 3.1726737e-05 -3.4972972 0 523900 -3.4972972 -3.4972972 8.3492877e-08 1.9469699e-07 4.7759198e-07 -4.2181033e-07 -3.4972972 0 524000 -3.4972972 -3.4972972 -1.5337124e-08 2.8735018e-09 -4.6466696e-08 -2.4181778e-09 -3.4972972 0 524065 -3.4972972 -3.4972972 -1.8911451e-10 -2.6831473e-10 -2.1828392e-10 -8.0744877e-11 -3.4972972 0 Loop time of 1.00837 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49725034971 -3.49729720194 -3.49729720194 Force two-norm initial, final = 0.0181012 6.27132e-14 Force max component initial, final = 0.0150458 1.98274e-14 Final line search alpha, max atom move = 1 1.98274e-14 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83949 | 0.83949 | 0.83949 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04448 | 0.04448 | 0.04448 | 0.0 | 4.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.1235 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 524065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524065 -3.4983877 -3.4983877 -80.722438 19.341228 -1.1009132 -260.40763 -3.4983877 0 524100 -3.498464 -3.498464 6.5660971 6.9194706 4.8190838 7.9597368 -3.498464 0 524200 -3.4984649 -3.4984649 0.22057834 0.24515116 0.42383171 -0.0072478328 -3.4984649 0 524300 -3.4984649 -3.4984649 0.0083952164 0.0021083727 -0.0021574841 0.025234761 -3.4984649 0 524400 -3.4984649 -3.4984649 0.00025704491 0.00044352234 0.0007546594 -0.00042704701 -3.4984649 0 524421 -3.4984649 -3.4984649 7.8269973e-06 6.4065179e-06 9.312156e-06 7.7623179e-06 -3.4984649 0 Loop time of 0.719338 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49838769259 -3.49846490652 -3.49846490652 Force two-norm initial, final = 0.0231171 2.79112e-08 Force max component initial, final = 0.0192435 5.89879e-09 Final line search alpha, max atom move = 0.5 2.94939e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60033 | 0.60033 | 0.60033 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030305 | 0.030305 | 0.030305 | 0.0 | 4.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.06 Other | | 0.0882 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 524421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524421 -3.4998028 -3.4998028 -99.291358 19.301487 -1.3246341 -315.85093 -3.4998028 0 524500 -3.4999178 -3.4999178 0.21633428 0.99310874 -0.42783723 0.083731334 -3.4999178 0 524600 -3.4999179 -3.4999179 0.051422106 0.048985684 0.073255346 0.032025288 -3.4999179 0 524700 -3.4999179 -3.4999179 0.00039217545 -0.00059291002 0.0031178854 -0.001348449 -3.4999179 0 524800 -3.4999179 -3.4999179 -4.6832695e-06 -3.6344056e-05 -3.4914822e-05 5.720907e-05 -3.4999179 0 524900 -3.4999179 -3.4999179 1.3840255e-06 1.0646632e-06 1.0810285e-06 2.0063847e-06 -3.4999179 0 525000 -3.4999179 -3.4999179 -4.4166369e-09 1.0708922e-07 9.4012877e-08 -2.14352e-07 -3.4999179 0 525044 -3.4999179 -3.4999179 -4.2960687e-08 -5.6251032e-08 -5.4516558e-08 -1.8114471e-08 -3.4999179 0 Loop time of 1.26743 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49980277496 -3.49991785499 -3.49991785499 Force two-norm initial, final = 0.0280463 6.18362e-12 Force max component initial, final = 0.0233331 4.15366e-12 Final line search alpha, max atom move = 1 4.15366e-12 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054979 | 0.054979 | 0.054979 | 0.0 | 4.34 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.07 Other | | 0.1542 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 525044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525044 -3.5015105 -3.5015105 -116.36859 19.611216 -0.042937724 -368.67404 -3.5015105 0 525100 -3.5016699 -3.5016699 -6.2141713 -19.163051 -1.6102405 2.1307778 -3.5016699 0 525200 -3.5016708 -3.5016708 -0.27935884 -0.20937148 -0.61928731 -0.0094177284 -3.5016708 0 525300 -3.5016709 -3.5016709 -0.02619352 -0.018618495 -0.064287499 0.0043254319 -3.5016709 0 525399 -3.5016709 -3.5016709 -1.6597044e-05 -0.00049887133 0.00069073991 -0.00024165971 -3.5016709 0 Loop time of 0.709742 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50151054249 -3.50167086255 -3.50167086255 Force two-norm initial, final = 0.032804 3.27914e-07 Force max component initial, final = 0.0272245 5.82968e-08 Final line search alpha, max atom move = 0.5 2.91484e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59406 | 0.59406 | 0.59406 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030129 | 0.030129 | 0.030129 | 0.0 | 4.25 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.07 Other | | 0.08497 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 525399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525399 -3.5035235 -3.5035235 -134.35811 15.528847 0.3099388 -418.91313 -3.5035235 0 525400 -3.5035407 -3.5035407 130.18208 121.00065 115.18762 154.35795 -3.5035407 0 525500 -3.5037352 -3.5037352 -0.96353121 -0.51417803 0.053487258 -2.4299029 -3.5037352 0 525600 -3.5037352 -3.5037352 -2.7410469e-06 0.0014722209 0.0033086918 -0.0047891358 -3.5037352 0 525700 -3.5037352 -3.5037352 5.7919592e-05 -0.00011533071 0.00020805077 8.1038716e-05 -3.5037352 0 525754 -3.5037352 -3.5037352 -3.0009821e-08 1.9608841e-07 -1.0052149e-06 7.1909699e-07 -3.5037352 0 Loop time of 0.728845 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50352348108 -3.50373524421 -3.50373524421 Force two-norm initial, final = 0.0373709 1.96923e-10 Force max component initial, final = 0.0309201 7.41608e-11 Final line search alpha, max atom move = 0.5 3.70804e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60717 | 0.60717 | 0.60717 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03211 | 0.03211 | 0.03211 | 0.0 | 4.41 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.08 Other | | 0.0889 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 525754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525754 -3.5058437 -3.5058437 -153.34453 5.8236987 1.2594845 -467.11678 -3.5058437 0 525800 -3.5061075 -3.5061075 10.182514 8.6073034 10.363719 11.57652 -3.5061075 0 525900 -3.5061112 -3.5061112 -0.031040016 -0.052142463 -0.020379777 -0.020597808 -3.5061112 0 526000 -3.5061112 -3.5061112 -0.0010092622 -0.00033714794 -0.0024465468 -0.00024409185 -3.5061112 0 526100 -3.5061112 -3.5061112 5.5617614e-06 -1.0456713e-05 1.5125068e-05 1.2016929e-05 -3.5061112 0 526110 -3.5061112 -3.5061112 1.1272972e-07 9.9895249e-08 2.16741e-08 2.166198e-07 -3.5061112 0 Loop time of 0.702518 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50584374099 -3.50611115643 -3.50611115643 Force two-norm initial, final = 0.041727 7.81587e-10 Force max component initial, final = 0.03446 1.80827e-10 Final line search alpha, max atom move = 0.5 9.04134e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58839 | 0.58839 | 0.58839 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029363 | 0.029363 | 0.029363 | 0.0 | 4.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.06 Other | | 0.08419 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 526110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526110 -3.5084507 -3.5084507 -166.16107 -3.9236375 5.9956211 -500.55519 -3.5084507 0 526200 -3.5087673 -3.5087673 4.1625755 7.7220004 3.5060819 1.2596441 -3.5087673 0 526300 -3.5087676 -3.5087676 0.65368412 0.023050104 0.18470802 1.7532942 -3.5087676 0 526400 -3.5087676 -3.5087676 0.018386371 0.01605547 0.067881052 -0.02877741 -3.5087676 0 526500 -3.5087676 -3.5087676 -0.00013113114 -0.00021746377 -0.0003579989 0.00018206925 -3.5087676 0 526600 -3.5087676 -3.5087676 -2.1342112e-06 -3.0637322e-06 -2.8482164e-06 -4.9068506e-07 -3.5087676 0 526654 -3.5087676 -3.5087676 -4.2239527e-08 -6.5876756e-08 6.3407723e-08 -1.2424955e-07 -3.5087676 0 Loop time of 1.11998 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50845066633 -3.50876761269 -3.50876761269 Force two-norm initial, final = 0.0449801 1.33182e-11 Force max component initial, final = 0.0369054 9.16122e-12 Final line search alpha, max atom move = 1 9.16122e-12 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93146 | 0.93146 | 0.93146 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049312 | 0.049312 | 0.049312 | 0.0 | 4.40 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.07 Other | | 0.1382 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 526654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526654 -3.5112768 -3.5112768 -176.55117 -21.182326 12.210935 -520.68211 -3.5112768 0 526700 -3.5116236 -3.5116236 20.016381 22.320134 32.210187 5.518823 -3.5116236 0 526800 -3.5116292 -3.5116292 -0.25680303 -0.84677754 0.081507787 -0.0051393552 -3.5116292 0 526900 -3.5116292 -3.5116292 -0.0058034582 -0.010145721 -0.0033211461 -0.0039435078 -3.5116292 0 527000 -3.5116292 -3.5116292 -4.6234316e-05 -7.6870812e-05 1.2697869e-07 -6.1959115e-05 -3.5116292 0 527009 -3.5116292 -3.5116292 -3.6246014e-07 -4.9343481e-06 7.7716758e-06 -3.9247082e-06 -3.5116292 0 Loop time of 0.744887 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51127683888 -3.51162923745 -3.51162923745 Force two-norm initial, final = 0.0470387 3.64642e-09 Force max component initial, final = 0.0383659 7.06286e-10 Final line search alpha, max atom move = 0.5 3.53143e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6191 | 0.6191 | 0.6191 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 4.48 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.08 Other | | 0.09164 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 527009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527009 -3.5141928 -3.5141928 -177.16225 -41.43784 24.106695 -514.15559 -3.5141928 0 527100 -3.5145416 -3.5145416 2.9618079 1.8986418 6.296871 0.68991081 -3.5145416 0 527200 -3.5145418 -3.5145418 0.45720619 0.12824836 0.24292972 1.0004405 -3.5145418 0 527300 -3.5145418 -3.5145418 0.0064991793 0.010679705 0.00019374109 0.0086240914 -3.5145418 0 527371 -3.5145418 -3.5145418 -4.3339718e-05 -0.00012322748 -4.3015095e-05 3.6223422e-05 -3.5145418 0 Loop time of 0.748995 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51419279328 -3.51454181678 -3.51454181678 Force two-norm initial, final = 0.0468088 5.5028e-08 Force max component initial, final = 0.037861 1.02634e-08 Final line search alpha, max atom move = 0.5 5.13168e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62329 | 0.62329 | 0.62329 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032921 | 0.032921 | 0.032921 | 0.0 | 4.40 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.09211 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 527371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527371 -3.516957 -3.516957 -166.12556 -67.804459 40.015186 -470.58739 -3.516957 0 527400 -3.5172374 -3.5172374 -10.748857 26.210323 -11.116453 -47.340442 -3.5172374 0 527500 -3.5172531 -3.5172531 -1.1656334 -3.2190801 0.77012245 -1.0479426 -3.5172531 0 527600 -3.5172531 -3.5172531 0.16891671 0.17050915 0.074459125 0.26178187 -3.5172531 0 527700 -3.5172531 -3.5172531 0.0041272814 0.00610344 0.0012242191 0.005054185 -3.5172531 0 527727 -3.5172531 -3.5172531 2.6034157e-05 2.7965152e-05 1.95155e-05 3.0621819e-05 -3.5172531 0 Loop time of 0.727124 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51695696147 -3.51725312958 -3.51725312958 Force two-norm initial, final = 0.0433058 9.17996e-08 Force max component initial, final = 0.0346319 2.02553e-08 Final line search alpha, max atom move = 0.5 1.01277e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60714 | 0.60714 | 0.60714 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 4.22 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.06 Other | | 0.08869 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 527727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527727 -3.5192452 -3.5192452 -135.16055 -94.064824 63.775468 -375.1923 -3.5192452 0 527800 -3.5194337 -3.5194337 3.4975102 3.2507005 5.2122307 2.0295993 -3.5194337 0 527900 -3.5194337 -3.5194337 0.001337868 0.0047985373 0.0066727957 -0.0074577291 -3.5194337 0 528000 -3.5194337 -3.5194337 6.0235977e-05 0.00010798985 3.630699e-05 3.641109e-05 -3.5194337 0 528082 -3.5194337 -3.5194337 -2.5260682e-08 -3.7639932e-07 -1.3582426e-07 4.3644153e-07 -3.5194337 0 Loop time of 0.753533 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51924518732 -3.51943373691 -3.51943373691 Force two-norm initial, final = 0.0354358 1.79092e-10 Force max component initial, final = 0.0275967 3.90808e-11 Final line search alpha, max atom move = 0.5 1.95404e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62566 | 0.62566 | 0.62566 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03361 | 0.03361 | 0.03361 | 0.0 | 4.46 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.08 Other | | 0.09356 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 528082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528082 -3.520707 -3.520707 -91.843266 -123.19739 88.128347 -240.46075 -3.520707 0 528100 -3.5207761 -3.5207761 -2.5745001 -5.9796178 -6.4932879 4.7494055 -3.5207761 0 528200 -3.5207809 -3.5207809 0.014406346 0.12809435 -0.20731512 0.12243981 -3.5207809 0 528300 -3.5207809 -3.5207809 0.0022859542 0.0027163342 0.0024931655 0.0016483628 -3.5207809 0 528400 -3.5207809 -3.5207809 -1.9799348e-06 -5.1374166e-06 -8.9475456e-06 8.1451578e-06 -3.5207809 0 528500 -3.5207809 -3.5207809 5.8244259e-07 2.7560867e-06 3.2419461e-07 -1.3329535e-06 -3.5207809 0 528600 -3.5207809 -3.5207809 -1.8353602e-08 -4.8110538e-09 -4.9437676e-08 -8.1207711e-10 -3.5207809 0 528641 -3.5207809 -3.5207809 8.0687835e-10 -5.2265143e-11 8.1954586e-10 1.6533543e-09 -3.5207809 0 Loop time of 1.17551 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 = -3.52070702222 -3.52078090323 -3.52078090323 Force two-norm initial, final = 0.0246184 1.74438e-13 Force max component initial, final = 0.0176795 1.21568e-13 Final line search alpha, max atom move = 1 1.21568e-13 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98146 | 0.98146 | 0.98146 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049726 | 0.049726 | 0.049726 | 0.0 | 4.23 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.06 Other | | 0.1433 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 528641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528641 -3.521159 -3.521159 -25.975645 -126.4902 115.61552 -67.052253 -3.521159 0 528700 -3.5211668 -3.5211668 0.25481732 -0.32847518 0.52439307 0.56853407 -3.5211668 0 528800 -3.5211668 -3.5211668 -0.0040002736 -0.016144725 -0.010985629 0.015129533 -3.5211668 0 528900 -3.5211668 -3.5211668 -0.00015920582 -0.00014024188 -0.0001456538 -0.00019172176 -3.5211668 0 529000 -3.5211668 -3.5211668 3.1455041e-09 4.310602e-08 -6.0561179e-08 2.6891671e-08 -3.5211668 0 529100 -3.5211668 -3.5211668 -3.1870778e-09 -2.4313131e-09 -9.9130088e-10 -6.1386194e-09 -3.5211668 0 Loop time of 0.977147 on 1 procs for 459 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52115899849 -3.52116680802 -3.52116680802 Force two-norm initial, final = 0.0140379 8.07649e-13 Force max component initial, final = 0.00929761 4.51225e-13 Final line search alpha, max atom move = 1 4.51225e-13 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81519 | 0.81519 | 0.81519 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041945 | 0.041945 | 0.041945 | 0.0 | 4.29 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.1191 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 529100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529100 -3.5207049 -3.5207049 30.462481 -123.73445 131.05021 84.071683 -3.5207049 0 529200 -3.5207157 -3.5207157 -0.045678324 0.14403756 -0.15634604 -0.1247265 -3.5207157 0 529300 -3.5207157 -3.5207157 -7.5770097e-05 -0.00024732011 -3.5693582e-05 5.5703401e-05 -3.5207157 0 529400 -3.5207157 -3.5207157 -8.9060127e-07 -2.4208895e-07 -1.1356952e-06 -1.2940197e-06 -3.5207157 0 529500 -3.5207157 -3.5207157 1.5609968e-08 1.7334169e-08 1.7793935e-08 1.1701799e-08 -3.5207157 0 529544 -3.5207157 -3.5207157 1.7102682e-09 -2.2631732e-09 -2.2175809e-09 9.6115588e-09 -3.5207157 0 Loop time of 0.908039 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 = -3.52070485128 -3.52071569312 -3.52071569312 Force two-norm initial, final = 0.0153603 7.59709e-13 Force max component initial, final = 0.00963212 7.06424e-13 Final line search alpha, max atom move = 1 7.06424e-13 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7591 | 0.7591 | 0.7591 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 4.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.1101 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 529544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529544 -3.5196769 -3.5196769 72.528115 -109.34821 136.62242 190.31013 -3.5196769 0 529600 -3.5197204 -3.5197204 1.1642149 1.7591917 0.84916621 0.88428674 -3.5197204 0 529700 -3.5197205 -3.5197205 -0.018454294 -0.018440722 -0.030498128 -0.006424031 -3.5197205 0 529800 -3.5197205 -3.5197205 8.1850149e-05 2.5722015e-05 6.7733992e-05 0.00015209444 -3.5197205 0 529900 -3.5197205 -3.5197205 1.9617714e-07 2.6613446e-07 1.619411e-07 1.6045587e-07 -3.5197205 0 530000 -3.5197205 -3.5197205 4.8422738e-09 9.5466408e-09 -7.4704878e-10 5.7272295e-09 -3.5197205 0 530030 -3.5197205 -3.5197205 5.4529436e-10 2.3378756e-09 2.7689298e-10 -9.7888552e-10 -3.5197205 0 Loop time of 0.982393 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51967694189 -3.51972048562 -3.51972048562 Force two-norm initial, final = 0.0217303 1.9734e-13 Force max component initial, final = 0.0139888 1.7192e-13 Final line search alpha, max atom move = 1 1.7192e-13 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81873 | 0.81873 | 0.81873 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043134 | 0.043134 | 0.043134 | 0.0 | 4.39 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.1196 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 530030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530030 -3.5184249 -3.5184249 89.107868 -92.582123 122.48156 237.42416 -3.5184249 0 530100 -3.5184901 -3.5184901 0.9134593 2.6142914 1.3546678 -1.2285812 -3.5184901 0 530200 -3.5184902 -3.5184902 -0.012826386 -0.18739151 -0.055052915 0.20396526 -3.5184902 0 530300 -3.5184902 -3.5184902 -0.0011633375 -0.00098210662 0.00095170729 -0.0034596133 -3.5184902 0 530400 -3.5184902 -3.5184902 1.912868e-06 -0.00020994609 0.00015789185 5.7792838e-05 -3.5184902 0 530500 -3.5184902 -3.5184902 -1.277225e-05 -2.0269668e-05 -8.2401558e-06 -9.8069264e-06 -3.5184902 0 530600 -3.5184902 -3.5184902 -2.9298205e-08 -9.1296202e-08 -8.5212523e-09 1.1922839e-08 -3.5184902 0 530613 -3.5184902 -3.5184902 -1.8273697e-08 -3.4270631e-09 2.7662527e-09 -5.4160282e-08 -3.5184902 0 Loop time of 1.18255 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 = -3.51842489743 -3.51849018094 -3.51849018094 Force two-norm initial, final = 0.0245959 4.33378e-12 Force max component initial, final = 0.0174552 3.98159e-12 Final line search alpha, max atom move = 1 3.98159e-12 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98698 | 0.98698 | 0.98698 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050709 | 0.050709 | 0.050709 | 0.0 | 4.29 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.1438 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 530613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530613 -3.5171919 -3.5171919 90.197724 -76.376452 104.70355 242.26608 -3.5171919 0 530700 -3.5172571 -3.5172571 -0.080643051 0.039143557 -0.11343441 -0.1676383 -3.5172571 0 530800 -3.5172571 -3.5172571 -0.002874784 -0.0045365524 0.00043515518 -0.0045229548 -3.5172571 0 530900 -3.5172571 -3.5172571 -3.0263448e-06 1.9767967e-06 -5.7165144e-06 -5.3393168e-06 -3.5172571 0 530971 -3.5172571 -3.5172571 5.00298e-08 2.9491335e-08 2.8859029e-08 9.1739037e-08 -3.5172571 0 Loop time of 0.736502 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51719185433 -3.51725709583 -3.51725709583 Force two-norm initial, final = 0.0241419 9.92996e-11 Force max component initial, final = 0.0178154 1.84426e-11 Final line search alpha, max atom move = 0.5 9.2213e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61284 | 0.61284 | 0.61284 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03274 | 0.03274 | 0.03274 | 0.0 | 4.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.09022 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 530971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530971 -3.5161211 -3.5161211 80.26386 -57.696297 85.504039 212.98384 -3.5161211 0 531000 -3.5161703 -3.5161703 -6.9458442 -5.031159 -12.040616 -3.7657577 -3.5161703 0 531100 -3.5161718 -3.5161718 -0.092564971 -0.21769786 0.020827091 -0.080824144 -3.5161718 0 531200 -3.5161718 -3.5161718 -0.0045900875 -0.0017082408 -0.012817363 0.00075534092 -3.5161718 0 531300 -3.5161718 -3.5161718 -0.00010748064 -0.00013489884 -6.4634972e-05 -0.00012290813 -3.5161718 0 531328 -3.5161718 -3.5161718 -6.2043516e-07 -8.4728049e-07 -4.6923793e-07 -5.4478705e-07 -3.5161718 0 Loop time of 0.730741 on 1 procs for 357 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51612113722 -3.51617177845 -3.51617177845 Force two-norm initial, final = 0.0209246 3.89353e-09 Force max component initial, final = 0.0156658 9.4181e-10 Final line search alpha, max atom move = 0.5 4.70905e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60829 | 0.60829 | 0.60829 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032557 | 0.032557 | 0.032557 | 0.0 | 4.46 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.08 Other | | 0.08912 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 531328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531328 -3.5152886 -3.5152886 61.38678 -42.599604 61.31764 165.4423 -3.5152886 0 531400 -3.5153196 -3.5153196 0.62371857 1.213304 0.3837986 0.27405314 -3.5153196 0 531500 -3.5153196 -3.5153196 0.011172503 0.033928093 -0.016682777 0.016272193 -3.5153196 0 531598 -3.5153196 -3.5153196 3.4742749e-05 -8.1376212e-05 0.00011342595 7.2178503e-05 -3.5153196 0 Loop time of 0.580125 on 1 procs for 270 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 = -3.5152886152 -3.51531958837 -3.51531958837 Force two-norm initial, final = 0.0161272 1.51488e-08 Force max component initial, final = 0.0121716 8.34588e-09 Final line search alpha, max atom move = 1 8.34588e-09 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48397 | 0.48397 | 0.48397 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024367 | 0.024367 | 0.024367 | 0.0 | 4.20 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.17 Other | | 0.07077 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 531598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531598 -3.5147353 -3.5147353 42.511242 -25.467186 41.156163 111.84475 -3.5147353 0 531600 -3.5147382 -3.5147382 28.947537 112.26785 31.994658 -57.419895 -3.5147382 0 531700 -3.5147493 -3.5147493 -0.37552644 -0.006761018 -0.32002593 -0.79979236 -3.5147493 0 531800 -3.5147494 -3.5147494 -0.11714998 -0.11241659 -0.15336829 -0.085665072 -3.5147494 0 531900 -3.5147494 -3.5147494 -0.0002257209 -0.00075684468 -0.00043580063 0.00051548261 -3.5147494 0 532000 -3.5147494 -3.5147494 1.9275177e-05 5.2675813e-06 3.2375791e-05 2.0182158e-05 -3.5147494 0 532100 -3.5147494 -3.5147494 1.5991436e-08 5.0232673e-08 -2.4331281e-09 1.7476291e-10 -3.5147494 0 532200 -3.5147494 -3.5147494 -3.7876007e-10 -3.8560621e-11 -7.9971651e-10 -2.9800309e-10 -3.5147494 0 Loop time of 1.27814 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51473525767 -3.5147493518 -3.5147493518 Force two-norm initial, final = 0.0108066 1.12464e-13 Force max component initial, final = 0.00822979 5.88509e-14 Final line search alpha, max atom move = 1 5.88509e-14 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05543 | 0.05543 | 0.05543 | 0.0 | 4.34 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.08 Other | | 0.1566 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 532200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532200 -3.5144823 -3.5144823 19.408096 -13.410401 19.094751 52.539937 -3.5144823 0 532300 -3.5144854 -3.5144854 -0.15045539 -0.20495855 -0.093174262 -0.15323335 -3.5144854 0 532400 -3.5144854 -3.5144854 0.0021810095 0.010669304 -0.0092001853 0.0050739094 -3.5144854 0 532500 -3.5144854 -3.5144854 0.0020176833 0.0024653543 0.0026082947 0.00097940103 -3.5144854 0 532600 -3.5144854 -3.5144854 -7.2728724e-06 6.2720794e-05 -6.3364828e-06 -7.8202929e-05 -3.5144854 0 532642 -3.5144854 -3.5144854 1.4186428e-07 5.5210433e-08 1.2427028e-06 -8.7232035e-07 -3.5144854 0 Loop time of 0.919876 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51448234082 -3.51448544887 -3.51448544887 Force two-norm initial, final = 0.00507643 2.41323e-10 Force max component initial, final = 0.00386647 9.14561e-11 Final line search alpha, max atom move = 0.5 4.5728e-11 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76875 | 0.76875 | 0.76875 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 4.18 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.1119 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 532642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532642 -3.514533 -3.514533 -3.8297049 0.52514564 -3.203787 -8.8104733 -3.514533 0 532700 -3.5145331 -3.5145331 0.0078368247 0.0081861094 0.016912915 -0.0015885503 -3.5145331 0 532800 -3.5145331 -3.5145331 4.2955587e-05 4.4575264e-05 6.8657722e-05 1.5633775e-05 -3.5145331 0 532900 -3.5145331 -3.5145331 6.1152766e-08 5.3454276e-08 7.3460697e-08 5.6543324e-08 -3.5145331 0 532950 -3.5145331 -3.5145331 -5.2976884e-09 -6.2280938e-09 -4.8131706e-09 -4.8518008e-09 -3.5145331 0 Loop time of 0.625433 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51453298887 -3.51453306987 -3.51453306987 Force two-norm initial, final = 0.000817447 7.45861e-13 Force max component initial, final = 0.000648408 4.58353e-13 Final line search alpha, max atom move = 1 4.58353e-13 Iterations, force evaluations = 308 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027843 | 0.027843 | 0.027843 | 0.0 | 4.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.07648 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 532950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532950 -3.5148869 -3.5148869 -25.699337 14.437984 -23.498201 -68.037794 -3.5148869 0 533000 -3.5148922 -3.5148922 0.049478269 -0.052327672 0.3070564 -0.10629392 -3.5148922 0 533100 -3.5148922 -3.5148922 0.0016890148 -0.011839868 0.011656467 0.0052504454 -3.5148922 0 533200 -3.5148922 -3.5148922 1.8397265e-05 9.6975876e-06 2.4684422e-05 2.0809787e-05 -3.5148922 0 533300 -3.5148922 -3.5148922 8.0238384e-08 4.1698063e-07 4.7369118e-07 -6.4995667e-07 -3.5148922 0 533400 -3.5148922 -3.5148922 -1.6734576e-09 -1.7381683e-09 6.7451765e-09 -1.0027381e-08 -3.5148922 0 533439 -3.5148922 -3.5148922 -5.3784231e-10 -2.7650035e-10 -8.0609119e-10 -5.309354e-10 -3.5148922 0 Loop time of 1.02995 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51488690604 -3.51489218556 -3.51489218556 Force two-norm initial, final = 0.00648059 9.04328e-14 Force max component initial, final = 0.0050072 5.93199e-14 Final line search alpha, max atom move = 1 5.93199e-14 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85705 | 0.85705 | 0.85705 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044344 | 0.044344 | 0.044344 | 0.0 | 4.31 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.07 Other | | 0.1276 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 533439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533439 -3.515534 -3.515534 -43.048943 33.502622 -42.6852 -119.96425 -3.515534 0 533500 -3.5155514 -3.5155514 -0.52447572 -0.40321813 -1.0529308 -0.11727825 -3.5155514 0 533600 -3.5155514 -3.5155514 0.051626889 0.037947826 0.089930663 0.027002179 -3.5155514 0 533700 -3.5155514 -3.5155514 -0.00038931872 -0.00024511598 -0.00059173449 -0.0003311057 -3.5155514 0 533708 -3.5155514 -3.5155514 5.3829027e-05 0.00031089266 -0.00033540615 0.00018600056 -3.5155514 0 Loop time of 0.573133 on 1 procs for 269 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51553399591 -3.51555138102 -3.51555138102 Force two-norm initial, final = 0.0116641 4.21361e-08 Force max component initial, final = 0.00882803 2.46796e-08 Final line search alpha, max atom move = 1 2.46796e-08 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47632 | 0.47632 | 0.47632 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 4.30 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.07 Other | | 0.07163 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 533708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533708 -3.5164488 -3.5164488 -63.287053 42.272637 -62.785993 -169.3478 -3.5164488 0 533800 -3.5164836 -3.5164836 -0.029590295 -0.030389909 0.16287957 -0.22126054 -3.5164836 0 533900 -3.5164836 -3.5164836 -0.00037455884 -0.00057316816 0.00031083088 -0.00086133924 -3.5164836 0 534000 -3.5164836 -3.5164836 -5.7669632e-06 -4.9831283e-06 -7.5521089e-06 -4.7656525e-06 -3.5164836 0 534100 -3.5164836 -3.5164836 4.6472264e-08 1.8760115e-09 8.4500965e-08 5.3039815e-08 -3.5164836 0 534200 -3.5164836 -3.5164836 3.1187565e-11 2.2407295e-10 8.2152481e-10 -9.5203507e-10 -3.5164836 0 534270 -3.5164836 -3.5164836 -1.4551538e-09 -7.973327e-10 -2.3621279e-09 -1.2060007e-09 -3.5164836 0 Loop time of 1.20479 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51644882172 -3.51648361098 -3.51648361098 Force two-norm initial, final = 0.0164068 2.09316e-13 Force max component initial, final = 0.0124605 1.73778e-13 Final line search alpha, max atom move = 1 1.73778e-13 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9991 | 0.9991 | 0.9991 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054132 | 0.054132 | 0.054132 | 0.0 | 4.49 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.08 Other | | 0.1504 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 534270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534270 -3.5175787 -3.5175787 -75.402658 58.348601 -81.084944 -203.47163 -3.5175787 0 534300 -3.5176291 -3.5176291 -5.1548608 -3.5402594 -2.6572519 -9.267071 -3.5176291 0 534400 -3.5176306 -3.5176306 1.7229904 2.543108 2.3131408 0.31272232 -3.5176306 0 534500 -3.5176307 -3.5176307 0.12461398 0.14080751 0.21518383 0.017850598 -3.5176307 0 534600 -3.5176307 -3.5176307 0.010677619 0.017166952 0.012248007 0.0026178994 -3.5176307 0 534626 -3.5176307 -3.5176307 1.1843129e-07 0.00010465908 -0.00013276596 2.846217e-05 -3.5176307 0 Loop time of 0.742175 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51757870661 -3.51763066105 -3.51763066105 Force two-norm initial, final = 0.020031 6.12423e-07 Force max component initial, final = 0.0149686 9.80247e-08 Final line search alpha, max atom move = 0.5 4.90123e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6168 | 0.6168 | 0.6168 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032809 | 0.032809 | 0.032809 | 0.0 | 4.42 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.09181 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 534626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534626 -3.5188279 -3.5188279 -83.33748 73.289648 -98.862451 -224.43964 -3.5188279 0 534700 -3.5188906 -3.5188906 1.596227 3.6246088 0.66491245 0.49915984 -3.5188906 0 534800 -3.5188909 -3.5188909 1.0311639 1.5804016 0.20551293 1.3075771 -3.5188909 0 534900 -3.5188909 -3.5188909 0.087405643 0.0099799804 0.21334059 0.038896363 -3.5188909 0 535000 -3.5188909 -3.5188909 0.0043328024 0.0089681469 0.0025583855 0.0014718746 -3.5188909 0 535100 -3.5188909 -3.5188909 -5.4088479e-05 -6.7850882e-05 -4.3193566e-05 -5.122099e-05 -3.5188909 0 535200 -3.5188909 -3.5188909 1.7726611e-07 1.7374592e-07 1.9146327e-07 1.6658914e-07 -3.5188909 0 535245 -3.5188909 -3.5188909 -6.6847993e-10 -6.3336118e-09 1.0473485e-09 3.2808236e-09 -3.5188909 0 Loop time of 1.27718 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51882792971 -3.51889092458 -3.51889092458 Force two-norm initial, final = 0.0223975 6.09987e-13 Force max component initial, final = 0.0165074 4.65652e-13 Final line search alpha, max atom move = 1 4.65652e-13 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054572 | 0.054572 | 0.054572 | 0.0 | 4.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.06 Other | | 0.1569 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 535245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535245 -3.5200363 -3.5200363 -77.810842 90.014912 -114.16693 -209.28051 -3.5200363 0 535300 -3.5200934 -3.5200934 3.0443265 2.0067037 0.91999603 6.2062796 -3.5200934 0 535400 -3.5200936 -3.5200936 0.1370234 0.21865512 -0.06520393 0.25761901 -3.5200936 0 535500 -3.5200936 -3.5200936 0.0012390885 0.00076285407 0.0017006298 0.0012537817 -3.5200936 0 535600 -3.5200936 -3.5200936 -1.0836552e-06 -2.8177034e-05 -2.3592369e-05 4.8518438e-05 -3.5200936 0 535700 -3.5200936 -3.5200936 2.8651668e-07 1.9006451e-07 4.7718401e-07 1.923015e-07 -3.5200936 0 535718 -3.5200936 -3.5200936 -1.1949183e-07 -1.4698556e-07 -1.2044583e-07 -9.1044115e-08 -3.5200936 0 Loop time of 1.02155 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52003633907 -3.52009358094 -3.52009358094 Force two-norm initial, final = 0.0220244 2.25879e-11 Force max component initial, final = 0.0153887 1.08035e-11 Final line search alpha, max atom move = 1 1.08035e-11 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85071 | 0.85071 | 0.85071 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044268 | 0.044268 | 0.044268 | 0.0 | 4.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.07 Other | | 0.1257 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 535718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535718 -3.520946 -3.520946 -57.365935 107.03121 -124.15978 -154.96924 -3.520946 0 535800 -3.5209785 -3.5209785 -1.4494471 -2.6388958 -1.0467158 -0.66272962 -3.5209785 0 535900 -3.5209785 -3.5209785 0.026373476 -0.059767272 -0.068706448 0.20759415 -3.5209785 0 536000 -3.5209785 -3.5209785 0.00093948316 0.00063822572 0.00074264861 0.0014375752 -3.5209785 0 536074 -3.5209785 -3.5209785 1.369076e-09 -3.8091535e-08 1.3310892e-08 2.8887871e-08 -3.5209785 0 Loop time of 0.717195 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52094595425 -3.52097854766 -3.52097854766 Force two-norm initial, final = 0.0186966 1.3871e-09 Force max component initial, final = 0.0113927 2.78315e-10 Final line search alpha, max atom move = 0.5 1.39158e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59838 | 0.59838 | 0.59838 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030775 | 0.030775 | 0.030775 | 0.0 | 4.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.07 Other | | 0.08744 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 536074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536074 -3.5212271 -3.5212271 -16.194557 122.77107 -125.42839 -45.926346 -3.5212271 0 536100 -3.521232 -3.521232 7.2817599 7.1884801 10.34194 4.3148599 -3.521232 0 536200 -3.5212321 -3.5212321 0.0048689192 0.0057601263 0.0035421741 0.0053044571 -3.5212321 0 536300 -3.5212321 -3.5212321 1.0117781e-05 6.1082553e-06 -2.4916656e-05 4.9161744e-05 -3.5212321 0 536400 -3.5212321 -3.5212321 -6.0540717e-10 -1.9259887e-09 -8.8635905e-09 8.9733577e-09 -3.5212321 0 536469 -3.5212321 -3.5212321 -3.8817964e-09 -3.1335608e-09 -4.9727458e-09 -3.5390826e-09 -3.5212321 0 Loop time of 0.814243 on 1 procs for 395 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 = -3.52122707033 -3.52123205797 -3.52123205797 Force two-norm initial, final = 0.0135815 6.07178e-13 Force max component initial, final = 0.0092195 3.65591e-13 Final line search alpha, max atom move = 1 3.65591e-13 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67908 | 0.67908 | 0.67908 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035549 | 0.035549 | 0.035549 | 0.0 | 4.37 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.08 Other | | 0.09883 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 536469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536469 -3.5205729 -3.5205729 44.565651 131.4734 -115.35288 117.57643 -3.5205729 0 536500 -3.5205911 -3.5205911 2.3654344 4.7300223 -0.46901167 2.8352926 -3.5205911 0 536600 -3.5205915 -3.5205915 -0.012908256 -0.052001055 -0.060405608 0.073681896 -3.5205915 0 536700 -3.5205915 -3.5205915 -0.00024672041 3.2865802e-05 -0.00015220128 -0.00062082574 -3.5205915 0 536745 -3.5205915 -3.5205915 4.8103902e-06 -4.551133e-06 -2.099904e-05 3.9981343e-05 -3.5205915 0 Loop time of 0.577463 on 1 procs for 276 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 = -3.52057294882 -3.52059147785 -3.52059147785 Force two-norm initial, final = 0.0168351 3.77551e-09 Force max component initial, final = 0.00966341 2.93856e-09 Final line search alpha, max atom move = 1 2.93856e-09 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 4.17 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.06 Other | | 0.07207 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 536745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536745 -3.5188833 -3.5188833 113.65992 126.20813 -95.504079 310.27572 -3.5188833 0 536800 -3.5189928 -3.5189928 -1.0588504 -1.9653765 0.0016353874 -1.21281 -3.5189928 0 536900 -3.5189929 -3.5189929 -0.028452279 -0.060240439 -0.055426046 0.030309648 -3.5189929 0 537000 -3.5189929 -3.5189929 -0.00056224756 -0.00076596302 -0.00086805049 -5.272916e-05 -3.5189929 0 537100 -3.5189929 -3.5189929 -5.9056395e-09 1.5570166e-06 -8.331562e-07 -7.4157737e-07 -3.5189929 0 537101 -3.5189929 -3.5189929 -5.9056395e-09 1.5570166e-06 -8.331562e-07 -7.4157737e-07 -3.5189929 0 Loop time of 0.748862 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51888332601 -3.51899294422 -3.51899294422 Force two-norm initial, final = 0.0309228 1.3871e-09 Force max component initial, final = 0.0228081 3.2246e-10 Final line search alpha, max atom move = 0.5 1.6123e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62266 | 0.62266 | 0.62266 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033164 | 0.033164 | 0.033164 | 0.0 | 4.43 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.07 Other | | 0.09239 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 537101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537101 -3.5163736 -3.5163736 176.51319 108.53945 -69.336281 490.33641 -3.5163736 0 537200 -3.5166252 -3.5166252 0.26856787 0.080200788 0.49580683 0.22969598 -3.5166252 0 537300 -3.5166253 -3.5166253 0.4755594 0.5948207 0.45733972 0.37451777 -3.5166253 0 537400 -3.5166253 -3.5166253 0.010364069 0.045103787 -0.044274248 0.030262666 -3.5166253 0 537500 -3.5166253 -3.5166253 -0.00051888802 0.00031129596 -0.00090388065 -0.00096407936 -3.5166253 0 537557 -3.5166253 -3.5166253 -5.5159046e-05 -6.2135694e-05 -8.5064638e-05 -1.8276806e-05 -3.5166253 0 Loop time of 0.926993 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51637355004 -3.51662528726 -3.51662528726 Force two-norm initial, final = 0.0460044 1.26073e-08 Force max component initial, final = 0.0360546 6.25833e-09 Final line search alpha, max atom move = 0.5 3.12917e-09 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77001 | 0.77001 | 0.77001 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041465 | 0.041465 | 0.041465 | 0.0 | 4.47 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.08 Other | | 0.1147 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109514 ave 109514 max 109514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109514 Ave neighs/atom = 944.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 537557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537557 -3.5134477 -3.5134477 215.45646 78.899361 -45.225405 612.69543 -3.5134477 0 537600 -3.513814 -3.513814 -8.5970197 -15.187377 10.989826 -21.593509 -3.513814 0 537700 -3.5138184 -3.5138184 -0.09920118 0.022035951 -0.035685621 -0.28395387 -3.5138184 0 537800 -3.5138184 -3.5138184 -0.0032926386 -0.0036243848 -0.0052928173 -0.00096071358 -3.5138184 0 537900 -3.5138184 -3.5138184 -2.9271731e-05 -4.217861e-05 -3.0460218e-06 -4.2590562e-05 -3.5138184 0 537906 -3.5138184 -3.5138184 -3.229139e-05 1.9244064e-05 -5.5921551e-05 -6.0196683e-05 -3.5138184 0 Loop time of 0.723349 on 1 procs for 349 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51344774818 -3.51381837584 -3.51381837584 Force two-norm initial, final = 0.0563662 6.67231e-09 Force max component initial, final = 0.0450719 4.42776e-09 Final line search alpha, max atom move = 1 4.42776e-09 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60039 | 0.60039 | 0.60039 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03222 | 0.03222 | 0.03222 | 0.0 | 4.45 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.08 Other | | 0.08977 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 537906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537906 -3.5104675 -3.5104675 228.16182 48.949583 -26.973077 662.50896 -3.5104675 0 538000 -3.5108884 -3.5108884 1.0284907 -0.28146993 2.9212589 0.44568329 -3.5108884 0 538100 -3.5108884 -3.5108884 0.0028072078 0.0020244458 -0.0076705544 0.014067732 -3.5108884 0 538113 -3.5108884 -3.5108884 0.0055542805 0.004830854 0.0037184391 0.0081135485 -3.5108884 0 Loop time of 0.420741 on 1 procs for 207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51046751492 -3.51088842488 -3.51088842488 Force two-norm initial, final = 0.0604656 9.70418e-07 Force max component initial, final = 0.0487636 5.9714e-07 Final line search alpha, max atom move = 1 5.9714e-07 Iterations, force evaluations = 207 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35064 | 0.35064 | 0.35064 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 4.23 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.06 Other | | 0.05198 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 538113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538113 -3.5076535 -3.5076535 220.71 16.92173 -14.177918 659.38618 -3.5076535 0 538200 -3.5080618 -3.5080618 0.32642318 0.13396379 0.91019159 -0.064885843 -3.5080618 0 538300 -3.5080618 -3.5080618 -0.0047530083 0.005883152 -0.034603474 0.014461297 -3.5080618 0 538400 -3.5080618 -3.5080618 -0.00059817371 -5.2693184e-05 -0.001211602 -0.00053022595 -3.5080618 0 538468 -3.5080618 -3.5080618 2.3550277e-08 -4.6534146e-07 -1.6081432e-08 5.5207372e-07 -3.5080618 0 Loop time of 0.725339 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50765346901 -3.50806184618 -3.50806184618 Force two-norm initial, final = 0.0597743 5.71011e-10 Force max component initial, final = 0.0485637 1.38453e-10 Final line search alpha, max atom move = 0.5 6.92263e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60278 | 0.60278 | 0.60278 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031689 | 0.031689 | 0.031689 | 0.0 | 4.37 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.06 Other | | 0.09031 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 538468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538468 -3.5051109 -3.5051109 204.7659 0.042408563 -6.2189098 620.47419 -3.5051109 0 538500 -3.5054581 -3.5054581 12.987942 39.919339 -18.575877 17.620364 -3.5054581 0 538600 -3.5054684 -3.5054684 -2.8615593 -2.1039111 -4.4388892 -2.0418776 -3.5054684 0 538700 -3.5054684 -3.5054684 -0.45299992 -0.68385175 -0.38584583 -0.28930217 -3.5054684 0 538800 -3.5054684 -3.5054684 -0.02140937 -0.051255374 -0.01438922 0.0014164847 -3.5054684 0 538867 -3.5054684 -3.5054684 0.002194197 0.0016600475 0.0023359738 0.0025865697 -3.5054684 0 Loop time of 0.815959 on 1 procs for 399 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50511086908 -3.50546843163 -3.50546843163 Force two-norm initial, final = 0.0559716 2.862e-07 Force max component initial, final = 0.0457265 1.90612e-07 Final line search alpha, max atom move = 1 1.90612e-07 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67883 | 0.67883 | 0.67883 | 0.0 | 83.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036084 | 0.036084 | 0.036084 | 0.0 | 4.42 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.1002 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 538867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538867 -3.5028751 -3.5028751 183.53514 -11.323798 -1.6786358 563.60785 -3.5028751 0 538900 -3.5031618 -3.5031618 -23.830147 -60.961729 -37.438608 26.909896 -3.5031618 0 539000 -3.5031687 -3.5031687 -0.81532894 -2.7135716 -0.5816562 0.84924097 -3.5031687 0 539100 -3.5031687 -3.5031687 -0.021251802 -0.021961933 -0.038613596 -0.0031798788 -3.5031687 0 539200 -3.5031687 -3.5031687 -0.0041518998 -0.0035466385 -0.0042075117 -0.0047015491 -3.5031687 0 539222 -3.5031687 -3.5031687 -1.5992106e-05 0.00047696093 -0.00039370492 -0.00013123232 -3.5031687 0 Loop time of 0.698158 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50287509736 -3.50316866297 -3.50316866297 Force two-norm initial, final = 0.050567 7.75727e-08 Force max component initial, final = 0.0415608 3.51943e-08 Final line search alpha, max atom move = 0.5 1.75972e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58384 | 0.58384 | 0.58384 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 4.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.08444 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 539222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539222 -3.5034291 -3.5034291 -18.659499 -4.3628845 6.7223712 -58.337985 -3.5034291 0 539300 -3.5034328 -3.5034328 -0.0056612541 -0.063310265 0.027014369 0.019312133 -3.5034328 0 539400 -3.5034328 -3.5034328 0.0012739545 0.00059309523 0.0017938837 0.0014348844 -3.5034328 0 539500 -3.5034328 -3.5034328 -4.7589344e-07 -1.2079942e-06 -1.73533e-06 1.5156439e-06 -3.5034328 0 539577 -3.5034328 -3.5034328 -6.5997149e-11 -8.1790536e-09 4.8944389e-09 3.0866232e-09 -3.5034328 0 Loop time of 0.750745 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50342911668 -3.50343279382 -3.50343279382 Force two-norm initial, final = 0.00524877 7.02776e-12 Force max component initial, final = 0.00430433 1.83956e-12 Final line search alpha, max atom move = 0.5 9.19779e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62123 | 0.62123 | 0.62123 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033967 | 0.033967 | 0.033967 | 0.0 | 4.52 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.08 Other | | 0.09479 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 539577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539577 -3.5012214 -3.5012214 158.53406 -19.446407 0.98616019 494.06243 -3.5012214 0 539600 -3.501436 -3.501436 37.934697 10.752 42.910534 60.141556 -3.501436 0 539700 -3.5014471 -3.5014471 0.47944643 1.9085355 -0.90255226 0.43235608 -3.5014471 0 539800 -3.5014471 -3.5014471 0.0019164598 0.0035340867 0.0012419023 0.00097339039 -3.5014471 0 539900 -3.5014471 -3.5014471 2.8212656e-05 -4.4547685e-05 6.5760566e-05 6.3425086e-05 -3.5014471 0 539932 -3.5014471 -3.5014471 -4.8798892e-08 -1.4528074e-06 3.325697e-07 9.7384104e-07 -3.5014471 0 Loop time of 0.779098 on 1 procs for 355 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50122144928 -3.50144712666 -3.50144712666 Force two-norm initial, final = 0.0441535 6.54659e-10 Force max component initial, final = 0.0364508 1.40635e-10 Final line search alpha, max atom move = 0.5 7.03176e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65304 | 0.65304 | 0.65304 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032896 | 0.032896 | 0.032896 | 0.0 | 4.22 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.07 Other | | 0.09249 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 539932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539932 -3.4996025 -3.4996025 133.29205 -23.876453 2.703162 421.04943 -3.4996025 0 540000 -3.499768 -3.499768 -4.2487421 1.4626798 -6.4534639 -7.755442 -3.499768 0 540100 -3.4997683 -3.4997683 -0.04920545 0.49066137 -0.67836264 0.04008492 -3.4997683 0 540200 -3.4997683 -3.4997683 0.026719478 0.022234866 0.01081729 0.047106277 -3.4997683 0 540300 -3.4997683 -3.4997683 0.00020611779 -4.1078149e-05 0.00018747912 0.0004719524 -3.4997683 0 540400 -3.4997683 -3.4997683 7.5934204e-06 7.3544229e-06 -3.9488735e-06 1.9374712e-05 -3.4997683 0 540500 -3.4997683 -3.4997683 8.8851064e-09 1.3369118e-08 5.312547e-08 -3.9839268e-08 -3.4997683 0 540544 -3.4997683 -3.4997683 -1.6787815e-09 -2.9330954e-09 2.759247e-10 -2.3791738e-09 -3.4997683 0 Loop time of 1.37002 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 = -3.49960246593 -3.4997683 -3.4997683 Force two-norm initial, final = 0.0375536 2.9008e-13 Force max component initial, final = 0.0310798 2.16614e-13 Final line search alpha, max atom move = 1 2.16614e-13 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060392 | 0.060392 | 0.060392 | 0.0 | 4.41 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.07 Other | | 0.1775 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 540544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540544 -3.4982704 -3.4982704 107.95325 -25.643798 1.2945712 348.20897 -3.4982704 0 540600 -3.4983852 -3.4983852 -0.94597118 2.3010928 -0.88215946 -4.2568468 -3.4983852 0 540700 -3.4983854 -3.4983854 0.032942659 0.35222677 -0.10455274 -0.14884605 -3.4983854 0 540800 -3.4983854 -3.4983854 0.001332447 0.001262908 0.006468586 -0.0037341529 -3.4983854 0 540900 -3.4983854 -3.4983854 6.7492496e-08 -3.6222716e-07 5.0119468e-08 5.1458518e-07 -3.4983854 0 Loop time of 0.825917 on 1 procs for 356 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49827042293 -3.49838543974 -3.49838543974 Force two-norm initial, final = 0.0310091 5.25797e-09 Force max component initial, final = 0.0257145 1.05882e-09 Final line search alpha, max atom move = 0.5 5.29408e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68689 | 0.68689 | 0.68689 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 4.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.07 Other | | 0.1031 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 540900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540900 -3.4972105 -3.4972105 85.627456 -22.683471 1.5621837 278.00365 -3.4972105 0 541000 -3.4972848 -3.4972848 -0.48795709 -0.58163133 -0.1673238 -0.71491612 -3.4972848 0 541100 -3.4972848 -3.4972848 0.0030691797 0.0034286915 0.0013248122 0.0044540354 -3.4972848 0 541200 -3.4972848 -3.4972848 1.6034873e-05 -1.6732434e-05 2.3661427e-05 4.1175627e-05 -3.4972848 0 541255 -3.4972848 -3.4972848 1.0216196e-08 -1.6845712e-07 2.8238677e-07 -8.3281057e-08 -3.4972848 0 Loop time of 0.808892 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49721054194 -3.49728476121 -3.49728476121 Force two-norm initial, final = 0.0247115 3.57618e-11 Force max component initial, final = 0.0205377 2.08672e-11 Final line search alpha, max atom move = 0.5 1.04336e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035322 | 0.035322 | 0.035322 | 0.0 | 4.37 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.1051 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 541255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541255 -3.4964091 -3.4964091 64.104619 -18.981799 1.9874781 209.30818 -3.4964091 0 541300 -3.4964519 -3.4964519 -5.9510736 -11.222714 -2.0138775 -4.6166298 -3.4964519 0 541400 -3.496452 -3.496452 -0.016696365 -0.022123146 -0.0052529785 -0.022712971 -3.496452 0 541500 -3.496452 -3.496452 -7.3651251e-05 0.00012985183 -3.1929866e-05 -0.00031887572 -3.496452 0 541600 -3.496452 -3.496452 -3.6081656e-08 -2.1416458e-07 2.0799369e-07 -1.0207408e-07 -3.496452 0 541610 -3.496452 -3.496452 8.6202975e-09 8.5275275e-08 -9.7470808e-08 3.8056425e-08 -3.496452 0 Loop time of 0.813908 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49640905989 -3.4964520218 -3.4964520218 Force two-norm initial, final = 0.0186046 1.55311e-11 Force max component initial, final = 0.0154675 7.20442e-12 Final line search alpha, max atom move = 0.5 3.60221e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67088 | 0.67088 | 0.67088 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037177 | 0.037177 | 0.037177 | 0.0 | 4.57 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.105 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 541610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541610 -3.4958544 -3.4958544 44.077271 -13.550958 0.72658742 145.05618 -3.4958544 0 541700 -3.4958752 -3.4958752 -0.035644415 -0.093421553 -0.07543279 0.061921097 -3.4958752 0 541796 -3.4958752 -3.4958752 -0.0003120516 -0.00030195629 -0.0016918622 0.0010576637 -3.4958752 0 Loop time of 0.442603 on 1 procs for 186 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49585443742 -3.49587524731 -3.49587524731 Force two-norm initial, final = 0.0128595 1.96086e-07 Force max component initial, final = 0.0107219 1.25073e-07 Final line search alpha, max atom move = 1 1.25073e-07 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36397 | 0.36397 | 0.36397 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 4.60 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.09 Other | | 0.05787 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 541796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541796 -3.4955391 -3.4955391 25.748197 -7.8574338 2.4729516 82.629073 -3.4955391 0 541800 -3.4955439 -3.4955439 -8.7866342 -7.976009 -6.5988195 -11.785074 -3.4955439 0 541900 -3.495546 -3.495546 0.16152435 0.21043393 0.053750251 0.22038889 -3.495546 0 542000 -3.495546 -3.495546 -0.0022508497 -0.0020698381 -0.0051524384 0.00046972728 -3.495546 0 542100 -3.495546 -3.495546 -1.0737675e-05 2.4682347e-05 0.00027705966 -0.00033395504 -3.495546 0 542152 -3.495546 -3.495546 -4.9794493e-08 -4.609775e-08 -3.6295175e-08 -6.6990553e-08 -3.495546 0 Loop time of 0.831238 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49553914231 -3.49554598465 -3.49554598465 Force two-norm initial, final = 0.0073148 3.70551e-10 Force max component initial, final = 0.00610857 8.37604e-11 Final line search alpha, max atom move = 0.5 4.18802e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68603 | 0.68603 | 0.68603 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03721 | 0.03721 | 0.03721 | 0.0 | 4.48 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.08 Other | | 0.1072 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 542152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542152 -3.4954596 -3.4954596 8.1401027 1.6951557 0.079570851 22.645582 -3.4954596 0 542200 -3.4954601 -3.4954601 0.18792333 1.1112221 0.24746451 -0.79491658 -3.4954601 0 542300 -3.4954601 -3.4954601 -0.0057949406 -0.023677781 -0.010398924 0.016691882 -3.4954601 0 542400 -3.4954601 -3.4954601 9.3793306e-06 6.0282526e-06 0.00029223263 -0.00027012289 -3.4954601 0 542500 -3.4954601 -3.4954601 -1.2734995e-06 -1.7681699e-06 -1.1983937e-05 9.9316087e-06 -3.4954601 0 542565 -3.4954601 -3.4954601 -1.4789073e-07 -6.3550648e-08 -1.3000921e-07 -2.5011233e-07 -3.4954601 0 Loop time of 0.933689 on 1 procs for 413 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49545957823 -3.49546008011 -3.49546008011 Force two-norm initial, final = 0.00198092 7.63436e-11 Force max component initial, final = 0.0016743 1.84921e-11 Final line search alpha, max atom move = 0.5 9.24604e-12 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77387 | 0.77387 | 0.77387 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 4.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.1194 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 542565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542565 -3.4956134 -3.4956134 -10.420157 4.0805135 0.53813591 -35.879121 -3.4956134 0 542600 -3.4956148 -3.4956148 2.3175212 4.4882511 1.4689182 0.99539423 -3.4956148 0 542700 -3.4956148 -3.4956148 0.026641358 -0.0039981592 0.059076748 0.024845484 -3.4956148 0 542733 -3.4956148 -3.4956148 -0.0016341292 -0.00097848825 -0.0034959399 -0.00042795947 -3.4956148 0 Loop time of 0.407643 on 1 procs for 168 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49561337048 -3.49561478843 -3.49561478843 Force two-norm initial, final = 0.00321708 2.84457e-07 Force max component initial, final = 0.00265279 2.58469e-07 Final line search alpha, max atom move = 1 2.58469e-07 Iterations, force evaluations = 168 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33609 | 0.33609 | 0.33609 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 4.54 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.08 Other | | 0.05267 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 542733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542733 -3.4960021 -3.4960021 -29.364845 8.3906987 -1.1248052 -95.360429 -3.4960021 0 542800 -3.4960117 -3.4960117 0.066802488 -0.22809067 0.21789326 0.21060487 -3.4960117 0 542900 -3.4960117 -3.4960117 0.00033715976 -8.8260413e-05 0.0012302575 -0.00013051781 -3.4960117 0 543000 -3.4960117 -3.4960117 -1.4050737e-05 -1.9027704e-05 -1.0491694e-05 -1.2632814e-05 -3.4960117 0 543095 -3.4960117 -3.4960117 -8.3415605e-09 4.1299883e-08 -4.9995712e-08 -1.6328853e-08 -3.4960117 0 Loop time of 0.833247 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49600211738 -3.49601174239 -3.49601174239 Force two-norm initial, final = 0.00843152 1.7534e-11 Force max component initial, final = 0.00705037 3.69599e-12 Final line search alpha, max atom move = 0.5 1.848e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68948 | 0.68948 | 0.68948 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036312 | 0.036312 | 0.036312 | 0.0 | 4.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.1068 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 543095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543095 -3.4966318 -3.4966318 -48.123591 11.096263 -2.8405692 -152.62647 -3.4966318 0 543100 -3.496649 -3.496649 -21.1984 -14.772441 -18.068244 -30.754515 -3.496649 0 543200 -3.4966569 -3.4966569 0.83493304 0.79853353 1.1175533 0.5887123 -3.4966569 0 543300 -3.4966569 -3.4966569 0.013424041 0.041680746 0.02220326 -0.023611885 -3.4966569 0 543400 -3.4966569 -3.4966569 -0.00045343295 -0.00010277176 0.00090478522 -0.0021623123 -3.4966569 0 543487 -3.4966569 -3.4966569 2.9580163e-05 4.5609648e-05 2.0345096e-05 2.2785747e-05 -3.4966569 0 Loop time of 0.883672 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49663184903 -3.49665692677 -3.49665692677 Force two-norm initial, final = 0.0134849 1.54157e-08 Force max component initial, final = 0.011283 3.37103e-09 Final line search alpha, max atom move = 0.5 1.68551e-09 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7311 | 0.7311 | 0.7311 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038455 | 0.038455 | 0.038455 | 0.0 | 4.35 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.1134 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 543487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543487 -3.4975133 -3.4975133 -62.654242 18.523231 -0.87649743 -205.60946 -3.4975133 0 543500 -3.4975549 -3.4975549 9.5852834 -5.5054657 54.792708 -20.531392 -3.4975549 0 543600 -3.4975605 -3.4975605 0.072777897 0.12176217 -0.034077606 0.13064913 -3.4975605 0 543700 -3.4975605 -3.4975605 0.003595755 0.0089336441 0.010316345 -0.0084627245 -3.4975605 0 543800 -3.4975605 -3.4975605 -0.00085152945 -0.0014182314 -0.00038502416 -0.00075133284 -3.4975605 0 543843 -3.4975605 -3.4975605 5.0409675e-07 8.7421171e-06 -2.447246e-06 -4.7825808e-06 -3.4975605 0 Loop time of 0.805612 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49751327981 -3.49756048791 -3.49756048791 Force two-norm initial, final = 0.0182677 1.57324e-08 Force max component initial, final = 0.0151969 3.13513e-09 Final line search alpha, max atom move = 0.5 1.56756e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66608 | 0.66608 | 0.66608 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036784 | 0.036784 | 0.036784 | 0.0 | 4.57 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.1019 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 543843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543843 -3.4986583 -3.4986583 -82.632337 18.198367 -3.1043965 -262.99098 -3.4986583 0 543900 -3.4987361 -3.4987361 0.59407567 -6.6483038 4.7742842 3.6562466 -3.4987361 0 544000 -3.4987362 -3.4987362 -0.23132082 -0.18791112 -0.35580188 -0.15024946 -3.4987362 0 544100 -3.4987362 -3.4987362 0.0092540584 0.0076229413 -0.0070695746 0.027208809 -3.4987362 0 544198 -3.4987362 -3.4987362 5.6724009e-06 -4.7241242e-05 3.2061237e-05 3.2197207e-05 -3.4987362 0 Loop time of 0.85005 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49865834942 -3.49873623281 -3.49873623281 Force two-norm initial, final = 0.0233108 3.26473e-08 Force max component initial, final = 0.0194331 6.38281e-09 Final line search alpha, max atom move = 0.5 3.19141e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70245 | 0.70245 | 0.70245 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035376 | 0.035376 | 0.035376 | 0.0 | 4.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.1116 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 544198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544198 -3.5000814 -3.5000814 -100.7724 19.481187 -4.2761486 -317.52224 -3.5000814 0 544200 -3.5001022 -3.5001022 -179.59152 -302.36781 -277.66982 41.263071 -3.5001022 0 544300 -3.5001973 -3.5001973 1.2076296 1.6205101 0.20002467 1.802354 -3.5001973 0 544400 -3.5001973 -3.5001973 0.016448959 0.027004 0.024256929 -0.0019140523 -3.5001973 0 544479 -3.5001973 -3.5001973 -6.5195717e-05 -5.8635552e-05 -7.3610715e-05 -6.3340883e-05 -3.5001973 0 Loop time of 0.653285 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 = -3.50008144905 -3.50019734761 -3.50019734761 Force two-norm initial, final = 0.0281835 1.38544e-08 Force max component initial, final = 0.0234549 5.4356e-09 Final line search alpha, max atom move = 1 5.4356e-09 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53923 | 0.53923 | 0.53923 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 4.52 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.08 Other | | 0.08385 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 544479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544479 -3.5017967 -3.5017967 -117.74603 18.57463 -2.3621165 -369.45062 -3.5017967 0 544500 -3.5019463 -3.5019463 55.862437 80.002619 -1.3608192 88.945512 -3.5019463 0 544600 -3.5019575 -3.5019575 -0.85708705 -1.4248066 -1.5465677 0.40011319 -3.5019575 0 544700 -3.5019575 -3.5019575 0.091205508 0.15491797 0.13021024 -0.011511691 -3.5019575 0 544789 -3.5019575 -3.5019575 -0.00044332516 -0.00077864911 -0.00079781149 0.00024648511 -3.5019575 0 Loop time of 0.717192 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50179674313 -3.50195753413 -3.50195753413 Force two-norm initial, final = 0.0328751 1.0655e-07 Force max component initial, final = 0.0272799 5.88856e-08 Final line search alpha, max atom move = 1 5.88856e-08 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59235 | 0.59235 | 0.59235 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032096 | 0.032096 | 0.032096 | 0.0 | 4.48 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.09206 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 544789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544789 -3.5038136 -3.5038136 -133.9297 16.391772 -0.0019202708 -418.17897 -3.5038136 0 544800 -3.5039899 -3.5039899 -67.567084 -32.507919 -65.055781 -105.13755 -3.5039899 0 544900 -3.5040249 -3.5040249 0.28482809 -0.17800452 -1.2308867 2.2633755 -3.5040249 0 545000 -3.504025 -3.504025 0.022836842 0.55653096 -0.74441487 0.25639444 -3.504025 0 545100 -3.504025 -3.504025 0.097368783 0.13091917 0.056852759 0.10433442 -3.504025 0 545144 -3.504025 -3.504025 -5.6827086e-05 -0.0011734191 0.0013253883 -0.00032245049 -3.504025 0 Loop time of 0.82336 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50381361707 -3.50402499417 -3.50402499417 Force two-norm initial, final = 0.0373263 5.55973e-07 Force max component initial, final = 0.0308637 1.04613e-07 Final line search alpha, max atom move = 0.5 5.23067e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67984 | 0.67984 | 0.67984 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 4.53 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.08 Other | | 0.1055 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 545144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545144 -3.5061325 -3.5061325 -152.11064 6.7241496 0.077163859 -463.13323 -3.5061325 0 545200 -3.5063968 -3.5063968 2.22891 -0.51849933 6.0778779 1.1273514 -3.5063968 0 545300 -3.5063975 -3.5063975 0.11537257 0.20015994 -0.0073539536 0.15331171 -3.5063975 0 545400 -3.5063975 -3.5063975 -0.00010332504 0.00012861118 -0.00073414131 0.00029555499 -3.5063975 0 545500 -3.5063975 -3.5063975 -1.2081887e-05 -9.6287175e-06 -2.034611e-07 -2.6413481e-05 -3.5063975 0 545600 -3.5063975 -3.5063975 3.0002385e-07 4.9701653e-07 7.3349421e-07 -3.3043919e-07 -3.5063975 0 545700 -3.5063975 -3.5063975 1.1225245e-08 9.0942688e-09 1.0957833e-08 1.3623632e-08 -3.5063975 0 545749 -3.5063975 -3.5063975 2.0388163e-10 2.9413623e-10 2.9475673e-10 2.2751914e-11 -3.5063975 0 Loop time of 1.39077 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50613252173 -3.5063974785 -3.5063974785 Force two-norm initial, final = 0.041448 6.98625e-14 Force max component initial, final = 0.0341638 2.17321e-14 Final line search alpha, max atom move = 1 2.17321e-14 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059632 | 0.059632 | 0.059632 | 0.0 | 4.29 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.07 Other | | 0.1784 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 545749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545749 -3.5087233 -3.5087233 -163.66111 -3.1297554 6.459556 -494.31314 -3.5087233 0 545800 -3.5090332 -3.5090332 21.761249 29.179696 37.248595 -1.1445455 -3.5090332 0 545900 -3.5090346 -3.5090346 0.11747701 0.10098267 0.19423294 0.057215433 -3.5090346 0 546000 -3.5090346 -3.5090346 0.0019171232 -0.0031043651 0.010955439 -0.002099704 -3.5090346 0 546100 -3.5090346 -3.5090346 0.00025110388 0.00028567573 0.00018139237 0.00028624353 -3.5090346 0 546105 -3.5090346 -3.5090346 -2.4760327e-08 -5.1618974e-07 -7.4575396e-06 7.8994483e-06 -3.5090346 0 Loop time of 0.817586 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50872326638 -3.5090345852 -3.5090345852 Force two-norm initial, final = 0.0444857 1.07972e-08 Force max component initial, final = 0.0364428 1.97654e-09 Final line search alpha, max atom move = 0.5 9.88272e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67557 | 0.67557 | 0.67557 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036217 | 0.036217 | 0.036217 | 0.0 | 4.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.07 Other | | 0.105 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 546105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546105 -3.5115104 -3.5115104 -174.61785 -20.271535 10.568661 -514.15069 -3.5115104 0 546200 -3.5118494 -3.5118494 -3.6196005 -2.6819465 -0.17645192 -8.0004031 -3.5118494 0 546300 -3.5118503 -3.5118503 -0.54395392 -0.23597229 0.22569176 -1.6215812 -3.5118503 0 546400 -3.5118503 -3.5118503 -0.11578309 -0.10750095 -0.024730561 -0.21511776 -3.5118503 0 546500 -3.5118503 -3.5118503 -0.0025820822 -0.0033214156 -0.002517368 -0.0019074631 -3.5118503 0 546600 -3.5118503 -3.5118503 -3.1136344e-05 -3.6028848e-05 -1.2565231e-05 -4.4814954e-05 -3.5118503 0 546700 -3.5118503 -3.5118503 -1.2379337e-07 -8.5049059e-08 2.9308959e-08 -3.1564001e-07 -3.5118503 0 546787 -3.5118503 -3.5118503 -2.4288813e-09 -2.7102887e-09 -1.6896496e-09 -2.8867055e-09 -3.5118503 0 Loop time of 1.55032 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51151043835 -3.51185028221 -3.51185028221 Force two-norm initial, final = 0.0464089 3.54966e-13 Force max component initial, final = 0.0378822 2.12705e-13 Final line search alpha, max atom move = 1 2.12705e-13 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067515 | 0.067515 | 0.067515 | 0.0 | 4.35 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.07 Other | | 0.199 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 546787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546787 -3.5143435 -3.5143435 -172.04682 -40.052886 22.879515 -498.96708 -3.5143435 0 546800 -3.5146224 -3.5146224 67.224525 104.55459 75.191829 21.927152 -3.5146224 0 546900 -3.5146714 -3.5146714 1.2537715 0.52109247 2.4108508 0.82937134 -3.5146714 0 547000 -3.5146714 -3.5146714 0.0023415208 0.0031271399 0.00010773494 0.0037896876 -3.5146714 0 547100 -3.5146714 -3.5146714 1.8221627e-06 3.0568483e-06 6.9846289e-07 1.711177e-06 -3.5146714 0 547200 -3.5146714 -3.5146714 -8.012789e-08 -8.7237703e-08 -7.5948739e-08 -7.7197227e-08 -3.5146714 0 547300 -3.5146714 -3.5146714 -1.1384244e-09 -4.7986814e-10 -2.0871751e-09 -8.4822985e-10 -3.5146714 0 Loop time of 1.14861 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51434347937 -3.51467141351 -3.51467141351 Force two-norm initial, final = 0.0454435 1.85332e-13 Force max component initial, final = 0.0367409 1.53599e-13 Final line search alpha, max atom move = 1 1.53599e-13 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95248 | 0.95248 | 0.95248 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048949 | 0.048949 | 0.048949 | 0.0 | 4.26 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.1463 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 547300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547300 -3.5169664 -3.5169664 -159.30965 -66.088105 38.477143 -450.318 -3.5169664 0 547400 -3.5172312 -3.5172312 1.3133596 3.2352851 -0.40580528 1.1105991 -3.5172312 0 547500 -3.5172312 -3.5172312 0.020139475 0.063004429 0.025000679 -0.027586683 -3.5172312 0 547600 -3.5172312 -3.5172312 0.0014523517 0.0027448899 0.0027185796 -0.0011064144 -3.5172312 0 547655 -3.5172312 -3.5172312 8.5983071e-07 4.4505131e-05 -6.2993715e-05 2.1068077e-05 -3.5172312 0 Loop time of 0.833198 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51696635899 -3.51723121494 -3.51723121494 Force two-norm initial, final = 0.0413475 1.55254e-08 Force max component initial, final = 0.0331395 4.63321e-09 Final line search alpha, max atom move = 0.5 2.3166e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68851 | 0.68851 | 0.68851 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037058 | 0.037058 | 0.037058 | 0.0 | 4.45 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.1069 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 547655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547655 -3.5190398 -3.5190398 -122.47657 -89.396411 62.505642 -340.53893 -3.5190398 0 547700 -3.5191918 -3.5191918 11.614031 29.875723 -8.4348399 13.401209 -3.5191918 0 547800 -3.5191941 -3.5191941 -0.46070817 -1.07391 0.16906528 -0.47727983 -3.5191941 0 547900 -3.5191941 -3.5191941 0.0016426877 -0.011687117 0.0061462261 0.010468954 -3.5191941 0 548000 -3.5191941 -3.5191941 0.0025530237 0.00013719052 0.0036564125 0.0038654682 -3.5191941 0 548010 -3.5191941 -3.5191941 -5.9154723e-07 -0.00026803847 -4.3496071e-05 0.00030975989 -3.5191941 0 Loop time of 0.839277 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51903983107 -3.51919408578 -3.51919408578 Force two-norm initial, final = 0.0322695 5.38437e-08 Force max component initial, final = 0.025048 2.27864e-08 Final line search alpha, max atom move = 0.5 1.13932e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69349 | 0.69349 | 0.69349 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036195 | 0.036195 | 0.036195 | 0.0 | 4.31 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.1089 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 548010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548010 -3.520235 -3.520235 -73.844242 -114.54977 88.060151 -195.0431 -3.520235 0 548100 -3.5202837 -3.5202837 -0.50430339 -0.65311681 -0.52296697 -0.3368264 -3.5202837 0 548200 -3.5202837 -3.5202837 -0.01270761 -0.0080872076 -0.013611347 -0.016424274 -3.5202837 0 548300 -3.5202837 -3.5202837 -0.0005280148 -0.0010542231 -0.00047164851 -5.8172783e-05 -3.5202837 0 548366 -3.5202837 -3.5202837 -6.156604e-08 6.7005546e-08 -2.2919551e-07 -2.2508161e-08 -3.5202837 0 Loop time of 0.797117 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52023500828 -3.52028371426 -3.52028371426 Force two-norm initial, final = 0.0207633 1.13791e-09 Force max component initial, final = 0.0143409 2.36686e-10 Final line search alpha, max atom move = 0.5 1.18343e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66093 | 0.66093 | 0.66093 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034252 | 0.034252 | 0.034252 | 0.0 | 4.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.07 Other | | 0.1012 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 548366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548366 -3.520421 -3.520421 -11.814909 -119.25462 109.49922 -25.68933 -3.520421 0 548400 -3.5204236 -3.5204236 -1.1624431 -1.4489891 -0.1192018 -1.9191384 -3.5204236 0 548500 -3.5204236 -3.5204236 -0.0047288961 -0.0081662584 -0.0010675777 -0.0049528522 -3.5204236 0 548600 -3.5204236 -3.5204236 -4.4219847e-06 -3.3953568e-06 -5.849113e-06 -4.0214844e-06 -3.5204236 0 548623 -3.5204236 -3.5204236 -9.803666e-07 -2.1309196e-07 -2.1081606e-06 -6.1984727e-07 -3.5204236 0 Loop time of 0.595352 on 1 procs for 257 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 = -3.52042095819 -3.52042359605 -3.52042359605 Force two-norm initial, final = 0.0121205 2.4627e-10 Force max component initial, final = 0.0087666 1.54934e-10 Final line search alpha, max atom move = 1 1.54934e-10 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49274 | 0.49274 | 0.49274 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 4.45 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.08 Other | | 0.07558 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 548623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548623 -3.5197642 -3.5197642 46.534562 -113.20392 127.48389 125.32371 -3.5197642 0 548700 -3.5197842 -3.5197842 0.287078 0.53994637 0.31507337 0.0062142514 -3.5197842 0 548800 -3.5197842 -3.5197842 0.0090102416 -0.013672238 0.018803251 0.021899712 -3.5197842 0 548900 -3.5197842 -3.5197842 -0.0011626536 -0.0012170313 -0.0012296228 -0.0010413066 -3.5197842 0 549000 -3.5197842 -3.5197842 3.7694181e-07 -5.4660375e-07 1.618883e-06 5.8546209e-08 -3.5197842 0 549100 -3.5197842 -3.5197842 -8.7602203e-09 -1.9896725e-08 -3.4760259e-08 2.8376323e-08 -3.5197842 0 549101 -3.5197842 -3.5197842 -7.2206098e-09 -1.1907594e-08 5.3069746e-09 -1.506121e-08 -3.5197842 0 Loop time of 1.09977 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51976421621 -3.51978417542 -3.51978417542 Force two-norm initial, final = 0.0169879 2.10108e-12 Force max component initial, final = 0.00937125 1.1071e-12 Final line search alpha, max atom move = 1 1.1071e-12 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90969 | 0.90969 | 0.90969 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049337 | 0.049337 | 0.049337 | 0.0 | 4.49 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.1397 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 549101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549101 -3.5186146 -3.5186146 79.704525 -100.95874 123.46997 216.60235 -3.5186146 0 549200 -3.5186693 -3.5186693 -1.0924557 -0.83295786 -2.4490119 0.0046027829 -3.5186693 0 549300 -3.5186693 -3.5186693 0.041716383 0.37332159 -0.094440706 -0.15373174 -3.5186693 0 549400 -3.5186693 -3.5186693 0.0007482752 0.001597378 -0.0024625687 0.0031100163 -3.5186693 0 549500 -3.5186693 -3.5186693 -7.9352098e-05 2.9227402e-05 -0.00014382043 -0.00012346327 -3.5186693 0 549600 -3.5186693 -3.5186693 -6.3915592e-07 -2.9866582e-07 -1.6854734e-06 6.6671494e-08 -3.5186693 0 549700 -3.5186693 -3.5186693 -1.0632808e-09 -5.0808304e-09 -1.1192203e-08 1.3083191e-08 -3.5186693 0 549711 -3.5186693 -3.5186693 -1.6528432e-08 -1.1996541e-08 -3.6853836e-08 -7.3491827e-10 -3.5186693 0 Loop time of 1.39333 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51861459645 -3.51866927918 -3.51866927918 Force two-norm initial, final = 0.0231248 2.9147e-12 Force max component initial, final = 0.0159242 2.70954e-12 Final line search alpha, max atom move = 1 2.70954e-12 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1532 | 1.1532 | 1.1532 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060199 | 0.060199 | 0.060199 | 0.0 | 4.32 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1787 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 549711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549711 -3.5172995 -3.5172995 95.641702 -84.75937 112.93164 258.75283 -3.5172995 0 549800 -3.5173732 -3.5173732 0.89093293 -1.3930254 3.8109398 0.25488441 -3.5173732 0 549900 -3.5173732 -3.5173732 -0.21345127 0.090248585 -0.54133856 -0.18926384 -3.5173732 0 550000 -3.5173732 -3.5173732 -0.013899471 -0.013286512 -0.013625208 -0.014786695 -3.5173732 0 550100 -3.5173732 -3.5173732 0.00027942091 0.0002553894 0.00034757807 0.00023529526 -3.5173732 0 550172 -3.5173732 -3.5173732 8.9477956e-06 1.7589337e-06 1.7650376e-05 7.4340768e-06 -3.5173732 0 Loop time of 1.04596 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51729951557 -3.51737323626 -3.51737323626 Force two-norm initial, final = 0.0258334 1.43577e-09 Force max component initial, final = 0.0190269 1.29807e-09 Final line search alpha, max atom move = 1 1.29807e-09 Iterations, force evaluations = 461 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86502 | 0.86502 | 0.86502 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04679 | 0.04679 | 0.04679 | 0.0 | 4.47 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.07 Other | | 0.1332 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 550172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550172 -3.5160415 -3.5160415 92.490937 -70.910066 95.782702 252.60017 -3.5160415 0 550200 -3.5161089 -3.5161089 -5.9417026 -6.445687 -2.207525 -9.1718957 -3.5161089 0 550300 -3.5161112 -3.5161112 0.45309313 0.28974012 0.39112771 0.67841156 -3.5161112 0 550400 -3.5161112 -3.5161112 0.038362949 0.04720737 0.019310251 0.048571226 -3.5161112 0 550500 -3.5161112 -3.5161112 0.0014794635 0.0018791419 0.00058800711 0.0019712414 -3.5161112 0 550527 -3.5161112 -3.5161112 -8.8591567e-07 4.5696422e-06 -3.0412418e-05 2.3185028e-05 -3.5161112 0 Loop time of 0.815557 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51604149404 -3.51611117256 -3.51611117256 Force two-norm initial, final = 0.0246888 3.96377e-08 Force max component initial, final = 0.0185792 9.11765e-09 Final line search alpha, max atom move = 0.5 4.55882e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67575 | 0.67575 | 0.67575 | 0.0 | 82.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034362 | 0.034362 | 0.034362 | 0.0 | 4.21 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.1049 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 550527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550527 -3.5149643 -3.5149643 81.00712 -53.627929 78.044656 218.60463 -3.5149643 0 550600 -3.5150167 -3.5150167 -0.18326824 -0.084552613 -0.43327487 -0.031977228 -3.5150167 0 550700 -3.5150167 -3.5150167 -0.0018069559 -0.0022445771 -0.0059923188 0.002816028 -3.5150167 0 550800 -3.5150167 -3.5150167 -2.9711098e-05 -4.897315e-05 -3.973408e-06 -3.6186736e-05 -3.5150167 0 550890 -3.5150167 -3.5150167 1.2310248e-08 3.2217118e-08 2.096009e-08 -1.6246465e-08 -3.5150167 0 Loop time of 0.842898 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 = -3.51496425491 -3.51501672966 -3.51501672966 Force two-norm initial, final = 0.0211496 3.1595e-12 Force max component initial, final = 0.0160827 2.37094e-12 Final line search alpha, max atom move = 1 2.37094e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69576 | 0.69576 | 0.69576 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03817 | 0.03817 | 0.03817 | 0.0 | 4.53 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.08 Other | | 0.1081 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 550890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550890 -3.5141352 -3.5141352 62.091901 -38.171837 55.848788 168.59875 -3.5141352 0 550900 -3.5141619 -3.5141619 -67.419122 -73.950081 -48.956565 -79.350721 -3.5141619 0 551000 -3.5141668 -3.5141668 -0.099555988 -0.10625186 -0.64310999 0.45069388 -3.5141668 0 551100 -3.5141668 -3.5141668 -0.063755489 -0.092658542 0.051444836 -0.15005276 -3.5141668 0 551200 -3.5141668 -3.5141668 0.005477324 0.00563322 0.0088393642 0.0019593878 -3.5141668 0 551300 -3.5141668 -3.5141668 2.4731958e-05 0.00043584024 -0.00024602146 -0.00011562291 -3.5141668 0 551400 -3.5141668 -3.5141668 2.7445262e-06 9.8146684e-07 -6.7937869e-05 7.5189981e-05 -3.5141668 0 551420 -3.5141668 -3.5141668 2.3434465e-05 4.9956312e-05 2.3449765e-06 1.8002106e-05 -3.5141668 0 Loop time of 1.18302 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 = -3.51413523452 -3.51416682375 -3.51416682375 Force two-norm initial, final = 0.0161889 4.27377e-09 Force max component initial, final = 0.0124066 3.67693e-09 Final line search alpha, max atom move = 1 3.67693e-09 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98059 | 0.98059 | 0.98059 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050394 | 0.050394 | 0.050394 | 0.0 | 4.26 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1511 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 551420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551420 -3.5135875 -3.5135875 39.853167 -27.359195 35.541505 111.37719 -3.5135875 0 551500 -3.5136016 -3.5136016 0.4775816 1.6335373 -0.086553598 -0.11423893 -3.5136016 0 551600 -3.5136016 -3.5136016 0.0058307456 -0.0082617634 0.010088085 0.015665915 -3.5136016 0 551700 -3.5136016 -3.5136016 4.7513133e-05 0.00023038247 -9.2429364e-05 4.5862901e-06 -3.5136016 0 551800 -3.5136016 -3.5136016 -4.5555367e-06 -4.7353732e-06 -4.9745923e-06 -3.9566446e-06 -3.5136016 0 551802 -3.5136016 -3.5136016 3.7435494e-07 5.2796902e-07 2.991409e-07 2.9595491e-07 -3.5136016 0 Loop time of 0.869593 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51358753024 -3.51360162117 -3.51360162117 Force two-norm initial, final = 0.0106931 1.90764e-10 Force max component initial, final = 0.00819728 3.88641e-11 Final line search alpha, max atom move = 0.5 1.9432e-11 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71939 | 0.71939 | 0.71939 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 4.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.1104 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 551802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551802 -3.5133387 -3.5133387 18.700085 -12.548524 17.244292 51.404486 -3.5133387 0 551900 -3.5133418 -3.5133418 0.037027546 0.15038813 -0.1004816 0.061176118 -3.5133418 0 552000 -3.5133418 -3.5133418 -6.0753111e-05 -3.5037882e-05 -0.00010025877 -4.6962685e-05 -3.5133418 0 552046 -3.5133418 -3.5133418 4.3273001e-06 1.7281589e-05 -1.1948204e-05 7.6485153e-06 -3.5133418 0 Loop time of 0.568073 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51333871407 -3.51334176939 -3.51334176939 Force two-norm initial, final = 0.00495048 3.35373e-09 Force max component initial, final = 0.00378379 1.27216e-09 Final line search alpha, max atom move = 0.5 6.3608e-10 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46937 | 0.46937 | 0.46937 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 4.47 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.0728 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 552046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552046 -3.5133922 -3.5133922 -3.2772837 1.9896433 -2.7544202 -9.0670741 -3.5133922 0 552100 -3.5133923 -3.5133923 -0.074990389 -0.066826153 -0.13961415 -0.01853086 -3.5133923 0 552200 -3.5133923 -3.5133923 -0.0035981407 -0.0050034574 -0.0042671032 -0.0015238614 -3.5133923 0 552300 -3.5133923 -3.5133923 -7.291692e-06 -1.0232853e-05 -5.8465402e-06 -5.7956826e-06 -3.5133923 0 552400 -3.5133923 -3.5133923 -4.1448406e-09 1.1398474e-07 -8.2636141e-09 -1.1815565e-07 -3.5133923 0 552500 -3.5133923 -3.5133923 -2.7658381e-09 -3.9777533e-09 -5.1306638e-09 8.1090268e-10 -3.5133923 0 552525 -3.5133923 -3.5133923 4.5301293e-10 4.0268462e-09 2.6023928e-09 -5.2702001e-09 -3.5133923 0 Loop time of 1.08208 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.513392182 -3.51339227192 -3.51339227192 Force two-norm initial, final = 0.000852532 5.74251e-13 Force max component initial, final = 0.000667449 3.87953e-13 Final line search alpha, max atom move = 1 3.87953e-13 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89346 | 0.89346 | 0.89346 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048347 | 0.048347 | 0.048347 | 0.0 | 4.47 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.1392 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 552525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552525 -3.5137472 -3.5137472 -26.192046 13.303898 -22.010456 -69.869581 -3.5137472 0 552600 -3.5137527 -3.5137527 -0.6629655 -0.79554498 -0.7842417 -0.40910982 -3.5137527 0 552700 -3.5137527 -3.5137527 0.0014302082 -0.11497855 0.056582899 0.062686279 -3.5137527 0 552800 -3.5137527 -3.5137527 -0.0026580911 -0.0068905103 0.00085854699 -0.0019423101 -3.5137527 0 552880 -3.5137527 -3.5137527 -1.5696272e-05 3.2809765e-05 -0.00016250077 8.260219e-05 -3.5137527 0 Loop time of 0.719207 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51374724864 -3.51375272025 -3.51375272025 Force two-norm initial, final = 0.00657534 7.50329e-08 Force max component initial, final = 0.00514322 1.41484e-08 Final line search alpha, max atom move = 0.5 7.07421e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59911 | 0.59911 | 0.59911 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 4.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.06 Other | | 0.08881 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 552880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552880 -3.5143957 -3.5143957 -42.775104 30.746473 -38.630073 -120.44171 -3.5143957 0 552900 -3.5144125 -3.5144125 4.1295568 4.761774 8.1540789 -0.52718265 -3.5144125 0 553000 -3.5144136 -3.5144136 0.26206641 0.2624816 0.25288911 0.27082852 -3.5144136 0 553100 -3.5144136 -3.5144136 0.00088302833 0.00060619007 0.0013433818 0.00069951314 -3.5144136 0 553200 -3.5144136 -3.5144136 1.3380046e-05 1.8864446e-05 8.9773156e-06 1.2298377e-05 -3.5144136 0 553203 -3.5144136 -3.5144136 1.3858228e-06 6.2296396e-07 1.7239594e-06 1.8105451e-06 -3.5144136 0 Loop time of 0.636135 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51439567898 -3.51441358008 -3.51441358008 Force two-norm initial, final = 0.0116142 2.56875e-10 Force max component initial, final = 0.00886521 1.33269e-10 Final line search alpha, max atom move = 1 1.33269e-10 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52906 | 0.52906 | 0.52906 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 4.54 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.08 Other | | 0.07752 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 553203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553203 -3.5153145 -3.5153145 -63.616846 39.63704 -57.40963 -173.07795 -3.5153145 0 553300 -3.5153504 -3.5153504 -0.1793957 -0.23939451 0.26724766 -0.56604025 -3.5153504 0 553400 -3.5153504 -3.5153504 0.0022206704 0.0075256637 -0.027840752 0.0269771 -3.5153504 0 553500 -3.5153504 -3.5153504 -0.00042272214 1.4706244e-05 0.00083224358 -0.0021151162 -3.5153504 0 553600 -3.5153504 -3.5153504 3.9012766e-05 3.960814e-06 7.7783393e-05 3.5294089e-05 -3.5153504 0 553672 -3.5153504 -3.5153504 1.0295884e-06 1.3575593e-06 1.2047026e-06 5.265035e-07 -3.5153504 0 Loop time of 0.931716 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 = -3.51531445203 -3.51535036494 -3.51535036494 Force two-norm initial, final = 0.0165567 1.55744e-10 Force max component initial, final = 0.0127378 9.98858e-11 Final line search alpha, max atom move = 1 9.98858e-11 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77544 | 0.77544 | 0.77544 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 4.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.1148 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 553672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553672 -3.5164593 -3.5164593 -76.414224 54.464299 -74.084656 -209.62232 -3.5164593 0 553700 -3.5165118 -3.5165118 -10.291101 -6.435983 -9.6163022 -14.821019 -3.5165118 0 553800 -3.5165138 -3.5165138 -1.105381 -1.7231494 -0.74252705 -0.85046662 -3.5165138 0 553900 -3.5165138 -3.5165138 -0.01241416 -0.070763035 -0.092290995 0.12581155 -3.5165138 0 554000 -3.5165138 -3.5165138 0.00092062418 0.0021102554 -0.0028327118 0.0034843289 -3.5165138 0 554100 -3.5165138 -3.5165138 -0.00012470925 -0.00031985596 -5.1591256e-05 -2.6805265e-06 -3.5165138 0 554200 -3.5165138 -3.5165138 1.4964461e-06 -1.78207e-06 4.0462128e-06 2.2251954e-06 -3.5165138 0 554239 -3.5165138 -3.5165138 1.4732721e-07 -6.8481452e-07 1.2389284e-06 -1.1213221e-07 -3.5165138 0 Loop time of 1.14495 on 1 procs for 567 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 = -3.5164593328 -3.51651379993 -3.51651379993 Force two-norm initial, final = 0.0203149 1.29649e-10 Force max component initial, final = 0.0154244 9.11469e-11 Final line search alpha, max atom move = 1 9.11469e-11 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95026 | 0.95026 | 0.95026 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051584 | 0.051584 | 0.051584 | 0.0 | 4.51 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.142 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 554239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554239 -3.5177445 -3.5177445 -86.052789 67.009355 -90.630771 -234.53695 -3.5177445 0 554300 -3.5178124 -3.5178124 -0.21847049 0.027515799 -0.088390337 -0.59453694 -3.5178124 0 554400 -3.5178125 -3.5178125 0.0053696762 -0.059366066 0.038160775 0.037314319 -3.5178125 0 554500 -3.5178125 -3.5178125 -0.00053979243 -0.00067106317 -0.00056357971 -0.00038473442 -3.5178125 0 554600 -3.5178125 -3.5178125 -3.5325184e-05 -7.4357969e-05 -1.4421603e-05 -1.719598e-05 -3.5178125 0 554603 -3.5178125 -3.5178125 -4.0071542e-06 1.4002417e-05 -1.1333925e-05 -1.4689954e-05 -3.5178125 0 Loop time of 0.664128 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51774448819 -3.51781246538 -3.51781246538 Force two-norm initial, final = 0.0229207 2.55155e-09 Force max component initial, final = 0.0172537 1.08073e-09 Final line search alpha, max atom move = 0.5 5.40363e-10 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029034 | 0.029034 | 0.029034 | 0.0 | 4.37 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.07 Other | | 0.0791 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 554603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554603 -3.5190248 -3.5190248 -83.528521 83.015594 -104.67214 -228.92902 -3.5190248 0 554700 -3.5190908 -3.5190908 0.75997702 0.58108902 1.9783986 -0.27955662 -3.5190908 0 554800 -3.5190908 -3.5190908 0.011807215 0.022740826 0.009179618 0.0035011992 -3.5190908 0 554900 -3.5190908 -3.5190908 1.5560791e-05 2.6713185e-05 -3.5128953e-05 5.5098141e-05 -3.5190908 0 554954 -3.5190908 -3.5190908 2.4271635e-06 3.2457502e-06 3.854495e-06 1.8124532e-07 -3.5190908 0 Loop time of 0.63327 on 1 procs for 351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51902481884 -3.51909079953 -3.51909079953 Force two-norm initial, final = 0.0230998 6.46405e-10 Force max component initial, final = 0.0168369 2.83453e-10 Final line search alpha, max atom move = 1 2.83453e-10 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53047 | 0.53047 | 0.53047 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 4.34 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.07 Other | | 0.07477 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 554954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554954 -3.5200634 -3.5200634 -65.354888 98.174442 -114.55566 -179.68344 -3.5200634 0 555000 -3.5201055 -3.5201055 -2.2082851 -0.15797372 -7.9003735 1.4334918 -3.5201055 0 555100 -3.5201061 -3.5201061 -0.27973976 -0.034325833 -0.3747132 -0.43018025 -3.5201061 0 555200 -3.5201061 -3.5201061 0.00041052442 0.00049616965 0.0013031333 -0.00056772972 -3.5201061 0 555300 -3.5201061 -3.5201061 3.6442269e-06 -5.7393037e-06 1.4261618e-05 2.4103667e-06 -3.5201061 0 555317 -3.5201061 -3.5201061 1.3357357e-08 -1.1013379e-07 -5.2034485e-07 6.7055071e-07 -3.5201061 0 Loop time of 0.675131 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.52006338801 -3.52010606921 -3.52010606921 Force two-norm initial, final = 0.0199168 2.56385e-10 Force max component initial, final = 0.0132119 5.1464e-11 Final line search alpha, max atom move = 0.5 2.5732e-11 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56348 | 0.56348 | 0.56348 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 4.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.0803 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 555317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555317 -3.52054 -3.52054 -28.349143 112.52818 -116.6265 -80.94911 -3.52054 0 555400 -3.5205502 -3.5205502 0.42238178 0.74007973 0.35229036 0.17477526 -3.5205502 0 555500 -3.5205503 -3.5205503 0.0060366385 0.0014842972 0.0067625988 0.0098630194 -3.5205503 0 555600 -3.5205503 -3.5205503 -0.00010085936 3.8428072e-05 -0.00052761225 0.00018660609 -3.5205503 0 555682 -3.5205503 -3.5205503 -8.3383011e-09 -1.9971505e-08 -3.8702034e-08 3.3658636e-08 -3.5205503 0 Loop time of 0.680316 on 1 procs for 365 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52053999477 -3.52055025189 -3.52055025189 Force two-norm initial, final = 0.0140619 2.41564e-10 Force max component initial, final = 0.00857385 5.99385e-11 Final line search alpha, max atom move = 0.5 2.99692e-11 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030379 | 0.030379 | 0.030379 | 0.0 | 4.47 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.08222 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 555682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555682 -3.5201333 -3.5201333 28.806034 121.01554 -108.31605 73.718607 -3.5201333 0 555700 -3.5201413 -3.5201413 1.7747501 3.1819945 -2.7457618 4.8880177 -3.5201413 0 555800 -3.5201416 -3.5201416 0.041998496 0.066301522 0.020572475 0.039121491 -3.5201416 0 555900 -3.5201416 -3.5201416 -0.00019674704 -8.3973604e-05 -0.00028003444 -0.00022623308 -3.5201416 0 556000 -3.5201416 -3.5201416 6.5653646e-07 -7.3152462e-06 1.8650116e-07 9.0983544e-06 -3.5201416 0 556045 -3.5201416 -3.5201416 -6.4561541e-07 -2.0048545e-07 -6.5719367e-07 -1.0791671e-06 -3.5201416 0 Loop time of 0.693853 on 1 procs for 363 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52013331956 -3.52014163067 -3.52014163067 Force two-norm initial, final = 0.0137416 1.57738e-10 Force max component initial, final = 0.00889583 7.9328e-11 Final line search alpha, max atom move = 0.5 3.9664e-11 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57676 | 0.57676 | 0.57676 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031885 | 0.031885 | 0.031885 | 0.0 | 4.60 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Other | | 0.0845 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 556045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556045 -3.5186924 -3.5186924 96.793189 117.17699 -90.531506 263.73408 -3.5186924 0 556100 -3.5187729 -3.5187729 -2.2865863 -0.69026518 4.3997605 -10.569254 -3.5187729 0 556200 -3.518773 -3.518773 0.0021406725 0.10180922 -0.010192799 -0.085194402 -3.518773 0 556300 -3.518773 -3.518773 0.015146322 0.019043874 0.0061073667 0.020287724 -3.518773 0 556400 -3.518773 -3.518773 4.5185281e-07 -1.8579455e-05 -7.2068571e-05 9.2003584e-05 -3.518773 0 Loop time of 0.753128 on 1 procs for 355 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51869242777 -3.51877300104 -3.51877300104 Force two-norm initial, final = 0.0266543 1.22472e-08 Force max component initial, final = 0.0193885 6.76317e-09 Final line search alpha, max atom move = 0.5 3.38158e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62793 | 0.62793 | 0.62793 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035336 | 0.035336 | 0.035336 | 0.0 | 4.69 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.18 Other | | 0.08835 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109538 ave 109538 max 109538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109538 Ave neighs/atom = 944.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 556400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556400 -3.5163792 -3.5163792 160.13532 101.38072 -66.273155 445.29838 -3.5163792 0 556500 -3.5165919 -3.5165919 2.0653597 1.4328796 -1.4582028 6.2214023 -3.5165919 0 556600 -3.516592 -3.516592 -0.089537513 0.041341047 -0.12086304 -0.18909054 -3.516592 0 556700 -3.516592 -3.516592 0.00034405043 0.00060473668 -0.00032186877 0.00074928337 -3.516592 0 Loop time of 0.508963 on 1 procs for 300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5163792031 -3.51659195799 -3.51659195799 Force two-norm initial, final = 0.0419285 9.18341e-08 Force max component initial, final = 0.0327444 5.50917e-08 Final line search alpha, max atom move = 1 5.50917e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42761 | 0.42761 | 0.42761 | 0.0 | 84.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 4.28 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.06 Other | | 0.05925 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 556700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556700 -3.5135761 -3.5135761 203.83323 74.610264 -43.046636 579.93605 -3.5135761 0 556800 -3.5139124 -3.5139124 -1.3831318 -2.7178878 0.18899219 -1.6204998 -3.5139124 0 556900 -3.5139125 -3.5139125 -0.013589815 -0.029741367 -0.017015757 0.0059876801 -3.5139125 0 557000 -3.5139125 -3.5139125 -0.00056156634 -0.0007506936 -0.00069640081 -0.0002376046 -3.5139125 0 557056 -3.5139125 -3.5139125 -5.0587593e-08 -6.2880493e-07 2.1814216e-08 4.5522793e-07 -3.5139125 0 Loop time of 0.567845 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51357609879 -3.51391245391 -3.51391245391 Force two-norm initial, final = 0.0533927 6.33476e-09 Force max component initial, final = 0.0426624 1.41994e-09 Final line search alpha, max atom move = 0.5 7.09968e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47906 | 0.47906 | 0.47906 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 4.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.06 Other | | 0.06423 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 557056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557056 -3.5106626 -3.5106626 220.01162 44.720243 -25.024543 640.33917 -3.5106626 0 557100 -3.5110528 -3.5110528 -3.4881848 -33.907362 -4.7925214 28.235329 -3.5110528 0 557200 -3.5110594 -3.5110594 0.71103516 0.96844079 0.51877751 0.64588719 -3.5110594 0 557300 -3.5110594 -3.5110594 0.0099356802 0.025007382 0.00031671794 0.0044829405 -3.5110594 0 557400 -3.5110594 -3.5110594 1.072737e-05 0.00026874576 4.0636678e-05 -0.00027720033 -3.5110594 0 Loop time of 0.551475 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 = -3.51066261445 -3.51105938525 -3.51105938525 Force two-norm initial, final = 0.0584836 3.23108e-08 Force max component initial, final = 0.0471311 2.0401e-08 Final line search alpha, max atom move = 1 2.0401e-08 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46526 | 0.46526 | 0.46526 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 4.26 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.06 Other | | 0.06234 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 557400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557400 -3.5078787 -3.5078787 217.10448 16.81118 -12.315526 646.81779 -3.5078787 0 557500 -3.5082736 -3.5082736 -1.9313607 -3.1311904 -0.28831209 -2.3745797 -3.5082736 0 557600 -3.5082737 -3.5082737 -0.085331002 -0.09105325 -0.017181662 -0.14775809 -3.5082737 0 557700 -3.5082737 -3.5082737 -0.0076459121 -0.006985508 -0.012192157 -0.0037600716 -3.5082737 0 557800 -3.5082737 -3.5082737 0.00032027543 0.00018705709 0.00016951886 0.00060425033 -3.5082737 0 557848 -3.5082737 -3.5082737 9.0525626e-05 8.586772e-05 8.0160373e-05 0.00010554879 -3.5082737 0 Loop time of 0.722341 on 1 procs for 448 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50787873685 -3.50827373928 -3.50827373928 Force two-norm initial, final = 0.0586675 1.66208e-08 Force max component initial, final = 0.0476362 7.77283e-09 Final line search alpha, max atom move = 1 7.77283e-09 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60857 | 0.60857 | 0.60857 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030872 | 0.030872 | 0.030872 | 0.0 | 4.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.08236 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 557848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557848 -3.5053505 -3.5053505 202.56012 -1.1537213 -4.4183758 613.25246 -3.5053505 0 557900 -3.5057002 -3.5057002 -4.9887723 -2.4528818 -3.6721175 -8.8413175 -3.5057002 0 558000 -3.505701 -3.505701 -0.031259729 -0.086910473 -0.098691313 0.091822598 -3.505701 0 558100 -3.505701 -3.505701 -0.0002531649 -0.0015164897 0.00030456628 0.0004524287 -3.505701 0 558102 -3.505701 -3.505701 -0.0030014552 -0.00024059261 -0.0058033454 -0.0029604276 -3.505701 0 Loop time of 0.402899 on 1 procs for 254 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5053504686 -3.50570101019 -3.50570101019 Force two-norm initial, final = 0.055342 4.89135e-07 Force max component initial, final = 0.0451921 4.27891e-07 Final line search alpha, max atom move = 1 4.27891e-07 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34024 | 0.34024 | 0.34024 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 4.23 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.06 Other | | 0.04528 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 558102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558102 -3.503119 -3.503119 181.26466 -13.970197 -1.2160243 558.98019 -3.503119 0 558200 -3.5034088 -3.5034088 -0.37709443 0.27439752 -0.3736653 -1.0320155 -3.5034088 0 558300 -3.5034088 -3.5034088 -0.0077927838 -0.019219184 0.0054159975 -0.0095751651 -3.5034088 0 558400 -3.5034088 -3.5034088 -0.00054092969 -0.00049682648 -0.00098278735 -0.00014317524 -3.5034088 0 558458 -3.5034088 -3.5034088 -2.7604017e-08 1.752638e-07 2.0884047e-09 -2.6016425e-07 -3.5034088 0 Loop time of 0.566866 on 1 procs for 356 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5031190038 -3.50340884172 -3.50340884172 Force two-norm initial, final = 0.0501878 7.99064e-10 Force max component initial, final = 0.0412172 1.44041e-10 Final line search alpha, max atom move = 0.5 7.20205e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 4.27 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.06 Other | | 0.06348 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 558458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558458 -3.5037557 -3.5037557 -25.96719 -7.5820184 7.6051903 -77.924743 -3.5037557 0 558500 -3.5037622 -3.5037622 0.49554232 3.5860533 -1.1088069 -0.99061942 -3.5037622 0 558600 -3.5037622 -3.5037622 0.00065026377 0.0016735228 -0.0073190234 0.007596292 -3.5037622 0 558605 -3.5037622 -3.5037622 0.00066405556 0.0025179571 0.00023987735 -0.00076566776 -3.5037622 0 Loop time of 0.232976 on 1 procs for 147 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50375567302 -3.50376223911 -3.50376223911 Force two-norm initial, final = 0.00700335 5.79685e-07 Force max component initial, final = 0.00574914 1.85755e-07 Final line search alpha, max atom move = 0.5 9.28773e-08 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19678 | 0.19678 | 0.19678 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099194 | 0.0099194 | 0.0099194 | 0.0 | 4.26 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.06 Other | | 0.02609 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 558605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558605 -3.5015541 -3.5015541 158.31251 -18.844832 2.4015207 491.38083 -3.5015541 0 558700 -3.5017779 -3.5017779 -0.045396873 -2.0404328 2.1506616 -0.24641936 -3.5017779 0 558800 -3.501778 -3.501778 -0.024744391 -0.073253508 0.036284065 -0.037263729 -3.501778 0 558900 -3.501778 -3.501778 -0.00040071276 -0.00074528056 5.0496651e-06 -0.00046190738 -3.501778 0 558967 -3.501778 -3.501778 6.4809239e-08 -3.1349435e-06 -7.7721833e-07 4.1065896e-06 -3.501778 0 Loop time of 0.610346 on 1 procs for 362 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50155408499 -3.50177798217 -3.50177798217 Force two-norm initial, final = 0.0439388 8.53748e-10 Force max component initial, final = 0.0362499 3.02946e-10 Final line search alpha, max atom move = 0.5 1.51473e-10 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51279 | 0.51279 | 0.51279 | 0.0 | 84.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 4.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.06 Other | | 0.07117 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 558967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558967 -3.4999323 -3.4999323 132.29177 -24.880431 2.7092895 419.04645 -3.4999323 0 559000 -3.500091 -3.500091 16.257312 21.942699 16.821152 10.008084 -3.500091 0 559100 -3.500097 -3.500097 1.2653997 1.3047 0.2720151 2.2194839 -3.500097 0 559200 -3.5000971 -3.5000971 0.17832563 0.1652742 0.28763249 0.082070212 -3.5000971 0 559300 -3.5000971 -3.5000971 0.013131076 0.033156312 0.013274604 -0.0070376868 -3.5000971 0 559372 -3.5000971 -3.5000971 0.00051330777 -0.00089166629 0.0018406893 0.00059090032 -3.5000971 0 Loop time of 0.67325 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49993229117 -3.50009709951 -3.50009709951 Force two-norm initial, final = 0.0374121 1.67691e-07 Force max component initial, final = 0.0309293 1.35912e-07 Final line search alpha, max atom move = 1 1.35912e-07 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56625 | 0.56625 | 0.56625 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 4.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.06 Other | | 0.07757 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 559372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559372 -3.4985965 -3.4985965 109.07519 -25.372632 4.5253606 348.07283 -3.4985965 0 559400 -3.4987071 -3.4987071 16.60738 25.732365 -9.0300382 33.119814 -3.4987071 0 559500 -3.4987114 -3.4987114 0.63461491 -0.51721124 1.538248 0.88280797 -3.4987114 0 559600 -3.4987114 -3.4987114 0.0051813975 0.016517329 0.0021527114 -0.003125848 -3.4987114 0 559700 -3.4987114 -3.4987114 3.5107814e-05 -4.279969e-05 5.3821527e-05 9.4301605e-05 -3.4987114 0 559800 -3.4987114 -3.4987114 -1.2968581e-07 1.6240157e-07 -1.530796e-07 -3.983794e-07 -3.4987114 0 559900 -3.4987114 -3.4987114 -3.2803845e-08 1.3423885e-08 -1.0051557e-07 -1.1319848e-08 -3.4987114 0 560000 -3.4987114 -3.4987114 -2.8252571e-09 -2.3353729e-09 -3.3003671e-09 -2.8400313e-09 -3.4987114 0 560011 -3.4987114 -3.4987114 3.1358697e-10 3.1867574e-10 3.0848107e-09 -2.4627255e-09 -3.4987114 0 Loop time of 1.06663 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 = -3.49859653775 -3.49871141111 -3.49871141111 Force two-norm initial, final = 0.0310052 3.40379e-13 Force max component initial, final = 0.0257021 2.27862e-13 Final line search alpha, max atom move = 1 2.27862e-13 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89665 | 0.89665 | 0.89665 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 4.30 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.1234 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 560011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560011 -3.4975329 -3.4975329 86.828565 -21.685023 3.6013 278.56942 -3.4975329 0 560100 -3.4976074 -3.4976074 -0.20826069 1.145797 0.70302261 -2.4736017 -3.4976074 0 560200 -3.4976074 -3.4976074 0.064369905 0.084595112 0.082510701 0.026003903 -3.4976074 0 560300 -3.4976074 -3.4976074 0.00034187049 0.00069915417 -0.00063624964 0.00096270695 -3.4976074 0 560400 -3.4976074 -3.4976074 -2.0642593e-05 -1.3664534e-05 -1.105482e-05 -3.7208426e-05 -3.4976074 0 560500 -3.4976074 -3.4976074 -4.3716696e-07 6.2957575e-07 6.3955501e-07 -2.5806317e-06 -3.4976074 0 560600 -3.4976074 -3.4976074 1.3110253e-07 2.0473066e-07 1.8778452e-07 7.9241917e-10 -3.4976074 0 560700 -3.4976074 -3.4976074 8.5297747e-09 7.46434e-09 8.2189807e-09 9.9060033e-09 -3.4976074 0 560719 -3.4976074 -3.4976074 5.6720736e-10 1.2624059e-10 9.9050346e-10 5.8487802e-10 -3.4976074 0 Loop time of 1.17266 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49753294321 -3.49760740256 -3.49760740256 Force two-norm initial, final = 0.0247508 4.89536e-13 Force max component initial, final = 0.0205776 1.32575e-13 Final line search alpha, max atom move = 0.5 6.62877e-14 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98702 | 0.98702 | 0.98702 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049937 | 0.049937 | 0.049937 | 0.0 | 4.26 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.06 Other | | 0.1348 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 560719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560719 -3.4967299 -3.4967299 62.551438 -21.576668 1.4873575 207.74362 -3.4967299 0 560800 -3.4967725 -3.4967725 1.0670035 1.7131836 -0.90239851 2.3902254 -3.4967725 0 560900 -3.4967726 -3.4967726 0.29205232 0.10663481 0.48753311 0.28198904 -3.4967726 0 561000 -3.4967726 -3.4967726 0.020243888 0.060801206 0.015945452 -0.016014995 -3.4967726 0 561064 -3.4967726 -3.4967726 0.0074836941 0.012073924 0.0080203464 0.0023568114 -3.4967726 0 Loop time of 0.612139 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49672990016 -3.49677262847 -3.49677262847 Force two-norm initial, final = 0.0185143 1.26188e-06 Force max component initial, final = 0.0153505 8.92391e-07 Final line search alpha, max atom move = 1 8.92391e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51291 | 0.51291 | 0.51291 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 4.26 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.07 Other | | 0.07267 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 561064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561064 -3.4961751 -3.4961751 43.632524 -13.789512 0.17741364 144.50967 -3.4961751 0 561100 -3.4961956 -3.4961956 3.8713884 1.8372328 7.1311151 2.6458172 -3.4961956 0 561200 -3.4961958 -3.4961958 -0.22723056 -0.21730323 -0.17668668 -0.28770176 -3.4961958 0 561275 -3.4961958 -3.4961958 -0.020444657 -0.026755218 -0.031080629 -0.0034981253 -3.4961958 0 Loop time of 0.371973 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 = -3.49617511359 -3.49619580628 -3.49619580628 Force two-norm initial, final = 0.0128205 3.25308e-06 Force max component initial, final = 0.0106805 2.29748e-06 Final line search alpha, max atom move = 1 2.29748e-06 Iterations, force evaluations = 211 421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31212 | 0.31212 | 0.31212 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 4.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.06 Other | | 0.04381 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 561275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561275 -3.4958601 -3.4958601 24.473026 -7.9164381 0.96315173 80.372363 -3.4958601 0 561300 -3.4958665 -3.4958665 0.22140361 -0.99355979 0.77835093 0.87941968 -3.4958665 0 561400 -3.4958668 -3.4958668 -0.025517645 0.14402645 -0.031349733 -0.18922965 -3.4958668 0 561500 -3.4958668 -3.4958668 0.00023541347 0.00011668788 0.00015078856 0.00043876396 -3.4958668 0 561600 -3.4958668 -3.4958668 -3.618589e-07 -3.703288e-07 -6.8237963e-07 -3.2868256e-08 -3.4958668 0 561613 -3.4958668 -3.4958668 -4.3246745e-06 -5.1694783e-06 -5.0279243e-06 -2.776621e-06 -3.4958668 0 Loop time of 0.580489 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49586009357 -3.49586675418 -3.49586675418 Force two-norm initial, final = 0.00715923 5.78698e-10 Force max component initial, final = 0.0059412 3.82171e-10 Final line search alpha, max atom move = 1 3.82171e-10 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48781 | 0.48781 | 0.48781 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 4.23 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.06 Other | | 0.06769 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 561613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561613 -3.4957822 -3.4957822 8.3555917 1.8002939 1.6702914 21.59619 -3.4957822 0 561700 -3.4957827 -3.4957827 -0.049828363 -0.051901699 0.023219706 -0.1208031 -3.4957827 0 561800 -3.4957827 -3.4957827 -0.0039192726 -0.0013350488 -0.004784438 -0.0056383311 -3.4957827 0 561900 -3.4957827 -3.4957827 -7.5093986e-05 -9.3145895e-05 -6.8601792e-05 -6.3534271e-05 -3.4957827 0 561976 -3.4957827 -3.4957827 -3.8039441e-09 -1.678457e-08 9.7583966e-09 -4.3856595e-09 -3.4957827 0 Loop time of 0.634808 on 1 procs for 363 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49578220986 -3.49578268188 -3.49578268188 Force two-norm initial, final = 0.00190919 1.72265e-11 Force max component initial, final = 0.00159656 3.55107e-12 Final line search alpha, max atom move = 0.5 1.77554e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53456 | 0.53456 | 0.53456 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026473 | 0.026473 | 0.026473 | 0.0 | 4.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.06 Other | | 0.07331 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 561976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561976 -3.4959405 -3.4959405 -11.468545 3.6377583 -1.2127225 -36.83067 -3.4959405 0 562000 -3.495942 -3.495942 -0.0082416362 -0.92750002 -0.29772203 1.2004972 -3.495942 0 562100 -3.495942 -3.495942 0.00035050268 0.0061191304 -0.0083886595 0.0033210372 -3.495942 0 562200 -3.495942 -3.495942 7.6349263e-07 -1.7012203e-06 3.9736452e-07 3.5943337e-06 -3.495942 0 562300 -3.495942 -3.495942 3.1578346e-09 6.8437963e-09 -2.2215721e-10 2.8518646e-09 -3.495942 0 562335 -3.495942 -3.495942 1.2074059e-09 -1.2026159e-09 1.7394432e-09 3.0853904e-09 -3.495942 0 Loop time of 0.605374 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4959405294 -3.49594202206 -3.49594202206 Force two-norm initial, final = 0.0032999 2.83918e-13 Force max component initial, final = 0.00272289 2.28103e-13 Final line search alpha, max atom move = 1 2.28103e-13 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51123 | 0.51123 | 0.51123 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 4.19 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.06 Other | | 0.06834 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 562335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562335 -3.4963349 -3.4963349 -29.700929 8.5642417 -1.4175249 -96.249505 -3.4963349 0 562400 -3.4963447 -3.4963447 -0.95127542 -0.35831323 -1.6946432 -0.8008698 -3.4963447 0 562500 -3.4963447 -3.4963447 0.0045613216 0.003016621 0.0046014388 0.0060659051 -3.4963447 0 562600 -3.4963447 -3.4963447 -2.117819e-05 -2.0250724e-05 -1.2113818e-05 -3.1170027e-05 -3.4963447 0 562689 -3.4963447 -3.4963447 -3.2465513e-09 1.2565274e-08 3.1242963e-08 -5.3547891e-08 -3.4963447 0 Loop time of 0.659487 on 1 procs for 354 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49633486536 -3.496344683 -3.496344683 Force two-norm initial, final = 0.00851567 1.28797e-11 Force max component initial, final = 0.00711541 3.95861e-12 Final line search alpha, max atom move = 1 3.95861e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55319 | 0.55319 | 0.55319 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027608 | 0.027608 | 0.027608 | 0.0 | 4.19 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.06 Other | | 0.07824 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 562689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562689 -3.4969718 -3.4969718 -47.371119 12.077383 -1.2058149 -152.98493 -3.4969718 0 562700 -3.4969939 -3.4969939 -1.3712506 -8.0690608 -3.1847626 7.1400717 -3.4969939 0 562800 -3.4969971 -3.4969971 -0.21622993 0.023606447 -0.36240746 -0.30988877 -3.4969971 0 562900 -3.4969971 -3.4969971 0.00074673039 0.0010307368 0.0025802238 -0.0013707694 -3.4969971 0 563000 -3.4969971 -3.4969971 1.6814274e-05 1.5848243e-05 4.9450966e-06 2.9649482e-05 -3.4969971 0 563100 -3.4969971 -3.4969971 1.572642e-06 2.3941062e-06 6.3214404e-07 1.6916758e-06 -3.4969971 0 563157 -3.4969971 -3.4969971 -8.3255115e-08 -1.0398842e-07 -9.8635455e-08 -4.7141469e-08 -3.4969971 0 Loop time of 0.835295 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 = -3.49697179778 -3.49699710619 -3.49699710619 Force two-norm initial, final = 0.013538 1.25414e-11 Force max component initial, final = 0.0113084 7.6851e-12 Final line search alpha, max atom move = 1 7.6851e-12 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70199 | 0.70199 | 0.70199 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034968 | 0.034968 | 0.034968 | 0.0 | 4.19 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.05 Other | | 0.09773 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 563157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563157 -3.4978615 -3.4978615 -65.01521 17.026243 -3.2187871 -208.85309 -3.4978615 0 563200 -3.4979095 -3.4979095 0.9545751 -2.5619099 -0.1360314 5.5616666 -3.4979095 0 563300 -3.4979096 -3.4979096 0.0062612722 0.019730466 0.013458491 -0.01440514 -3.4979096 0 563400 -3.4979096 -3.4979096 0.00034572677 0.00093372626 -0.00012476538 0.00022821943 -3.4979096 0 563500 -3.4979096 -3.4979096 6.1570348e-06 3.990277e-05 -2.3379144e-05 1.9474789e-06 -3.4979096 0 563511 -3.4979096 -3.4979096 2.310914e-07 3.1471208e-08 2.4994618e-06 -1.8376588e-06 -3.4979096 0 Loop time of 0.614393 on 1 procs for 354 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49786148952 -3.49790964326 -3.49790964326 Force two-norm initial, final = 0.0185074 2.39079e-09 Force max component initial, final = 0.0154351 5.70182e-10 Final line search alpha, max atom move = 0.5 2.85091e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51783 | 0.51783 | 0.51783 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 4.19 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.06 Other | | 0.07034 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 563511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563511 -3.4990164 -3.4990164 -81.5526 20.375786 -2.8777446 -262.15584 -3.4990164 0 563600 -3.4990945 -3.4990945 -0.75914856 -1.9452568 -1.1731873 0.84099844 -3.4990945 0 563700 -3.4990946 -3.4990946 -0.057801493 0.044677041 -0.0089987945 -0.20908273 -3.4990946 0 563800 -3.4990946 -3.4990946 -0.00038405051 -0.0004483153 -0.00080219183 9.8355589e-05 -3.4990946 0 563900 -3.4990946 -3.4990946 1.9760883e-05 3.2195137e-05 3.8920406e-05 -1.1832893e-05 -3.4990946 0 564000 -3.4990946 -3.4990946 7.1395881e-08 -1.3312444e-06 4.5659063e-06 -3.0204742e-06 -3.4990946 0 564035 -3.4990946 -3.4990946 3.8673658e-08 5.7884491e-07 -2.3376814e-06 1.8748575e-06 -3.4990946 0 Loop time of 0.906666 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49901643945 -3.4990945747 -3.4990945747 Force two-norm initial, final = 0.0233024 2.88267e-10 Force max component initial, final = 0.0193695 1.7267e-10 Final line search alpha, max atom move = 1 1.7267e-10 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76332 | 0.76332 | 0.76332 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 4.22 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.1045 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 564035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564035 -3.5004492 -3.5004492 -100.78615 19.632889 -4.2890142 -317.70234 -3.5004492 0 564100 -3.5005655 -3.5005655 -2.9171331 1.6063388 -4.3757482 -5.98199 -3.5005655 0 564200 -3.5005655 -3.5005655 -0.05210876 -0.044861438 -0.13462383 0.023158993 -3.5005655 0 564300 -3.5005655 -3.5005655 0.00010486282 0.00011485043 -0.00035224306 0.00055198108 -3.5005655 0 564400 -3.5005655 -3.5005655 6.3012474e-06 -4.7204617e-05 1.0935872e-05 5.5172487e-05 -3.5005655 0 564500 -3.5005655 -3.5005655 6.1279109e-07 7.3310053e-07 -4.379479e-06 5.4847517e-06 -3.5005655 0 564600 -3.5005655 -3.5005655 7.5388199e-09 1.0420967e-08 -1.4742973e-08 2.6938466e-08 -3.5005655 0 564625 -3.5005655 -3.5005655 7.6190627e-09 -6.0307054e-09 4.2087042e-09 2.4679189e-08 -3.5005655 0 Loop time of 1.03614 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50044916086 -3.50056553657 -3.50056553657 Force two-norm initial, final = 0.0282284 2.2084e-12 Force max component initial, final = 0.0234659 1.82284e-12 Final line search alpha, max atom move = 1 1.82284e-12 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87258 | 0.87258 | 0.87258 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 4.18 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.1196 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 564625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564625 -3.5021724 -3.5021724 -117.95836 19.154792 -3.5841412 -369.44572 -3.5021724 0 564700 -3.5023336 -3.5023336 -1.299281 -1.7146836 -0.99054312 -1.1926164 -3.5023336 0 564800 -3.5023336 -3.5023336 0.00097473553 0.0071149358 -0.038735331 0.034544602 -3.5023336 0 564900 -3.5023336 -3.5023336 0.0020930409 0.0031699835 0.0013611517 0.0017479874 -3.5023336 0 565000 -3.5023336 -3.5023336 6.0861563e-07 5.2248866e-06 -4.4572734e-06 1.0582337e-06 -3.5023336 0 565004 -3.5023336 -3.5023336 1.8945302e-06 5.7776257e-06 -2.4138104e-06 2.3197754e-06 -3.5023336 0 Loop time of 0.646718 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50217240422 -3.50233364914 -3.50233364914 Force two-norm initial, final = 0.0328987 2.22254e-09 Force max component initial, final = 0.027277 4.41337e-10 Final line search alpha, max atom move = 0.5 2.20669e-10 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54588 | 0.54588 | 0.54588 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026782 | 0.026782 | 0.026782 | 0.0 | 4.14 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.06 Other | | 0.07358 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 565004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565004 -3.5041931 -3.5041931 -135.72537 14.436685 -3.413892 -418.19889 -3.5041931 0 565100 -3.5044044 -3.5044044 1.1350578 -1.6687191 1.7275785 3.346314 -3.5044044 0 565200 -3.5044045 -3.5044045 0.10182044 0.14806316 0.028399092 0.12899907 -3.5044045 0 565300 -3.5044045 -3.5044045 0.0010878201 0.0047745184 -0.0044811239 0.0029700658 -3.5044045 0 565359 -3.5044045 -3.5044045 2.8002696e-06 -6.2022869e-05 1.539722e-05 5.5026458e-05 -3.5044045 0 Loop time of 0.613231 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50419314328 -3.50440447956 -3.50440447956 Force two-norm initial, final = 0.0373281 3.37493e-08 Force max component initial, final = 0.0308623 5.84678e-09 Final line search alpha, max atom move = 0.5 2.92339e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51709 | 0.51709 | 0.51709 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 4.19 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.05 Other | | 0.07008 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 565359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565359 -3.5065076 -3.5065076 -149.42424 10.249308 0.50181787 -459.02385 -3.5065076 0 565400 -3.5067632 -3.5067632 2.2009348 8.4532098 1.7430808 -3.5934861 -3.5067632 0 565500 -3.5067684 -3.5067684 -0.24982382 1.3738719 -0.53430022 -1.5890431 -3.5067684 0 565600 -3.5067684 -3.5067684 -0.012339137 -0.01666055 -0.037290356 0.016933496 -3.5067684 0 565700 -3.5067684 -3.5067684 0.0038108307 0.0063428399 0.004007724 0.001081928 -3.5067684 0 565714 -3.5067684 -3.5067684 -1.8589373e-05 -0.00038585256 0.00024243763 8.7646808e-05 -3.5067684 0 Loop time of 0.622502 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50650755371 -3.50676836684 -3.50676836684 Force two-norm initial, final = 0.0411343 1.39811e-07 Force max component initial, final = 0.0338573 3.84425e-08 Final line search alpha, max atom move = 0.5 1.92213e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52397 | 0.52397 | 0.52397 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 4.19 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.05 Other | | 0.07201 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 565714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565714 -3.5090728 -3.5090728 -163.98265 -2.5145155 1.5136964 -490.94714 -3.5090728 0 565800 -3.5093775 -3.5093775 1.4240633 0.67677664 0.76724948 2.8281637 -3.5093775 0 565900 -3.5093776 -3.5093776 0.052055738 0.25374031 -0.20706646 0.10949337 -3.5093776 0 566000 -3.5093776 -3.5093776 0.009332164 0.0099108974 0.015343971 0.0027416237 -3.5093776 0 566100 -3.5093776 -3.5093776 -0.00021140444 -5.8429286e-05 -0.00045415802 -0.00012162602 -3.5093776 0 566200 -3.5093776 -3.5093776 -6.5517271e-07 6.2093928e-05 -5.6606823e-06 -5.8398764e-05 -3.5093776 0 566300 -3.5093776 -3.5093776 9.1989675e-06 1.3250675e-05 1.7676273e-05 -3.3300449e-06 -3.5093776 0 566400 -3.5093776 -3.5093776 -6.3797618e-08 -1.9873659e-06 1.9377672e-07 1.6021963e-06 -3.5093776 0 566500 -3.5093776 -3.5093776 1.9240386e-08 -1.9235292e-08 -3.8157063e-08 1.1511351e-07 -3.5093776 0 566600 -3.5093776 -3.5093776 1.3003322e-08 2.3886344e-08 2.5504698e-08 -1.0381077e-08 -3.5093776 0 566626 -3.5093776 -3.5093776 -5.231106e-09 7.809069e-10 -2.8477441e-10 -1.618945e-08 -3.5093776 0 Loop time of 1.60574 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50907281196 -3.50937763946 -3.50937763946 Force two-norm initial, final = 0.0441231 1.35824e-12 Force max component initial, final = 0.0361916 1.19351e-12 Final line search alpha, max atom move = 1 1.19351e-12 Iterations, force evaluations = 912 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3498 | 1.3498 | 1.3498 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067697 | 0.067697 | 0.067697 | 0.0 | 4.22 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.06 Other | | 0.1871 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 566626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566626 -3.5118031 -3.5118031 -169.11857 -17.764217 9.9054746 -499.49698 -3.5118031 0 566700 -3.5121249 -3.5121249 -9.6248125 -6.6313076 -7.9411799 -14.30195 -3.5121249 0 566800 -3.5121256 -3.5121256 0.4199871 0.63522829 1.1512482 -0.52651522 -3.5121256 0 566900 -3.5121256 -3.5121256 0.06759489 0.13158977 0.081627633 -0.010432735 -3.5121256 0 566981 -3.5121256 -3.5121256 -4.737346e-05 0.0019766688 0.00084312858 -0.0029619178 -3.5121256 0 Loop time of 0.61994 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51180309412 -3.51212564466 -3.51212564466 Force two-norm initial, final = 0.0451773 5.52949e-07 Force max component initial, final = 0.0367998 2.18232e-07 Final line search alpha, max atom move = 0.5 1.09116e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52082 | 0.52082 | 0.52082 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 4.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.05 Other | | 0.07262 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 566981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566981 -3.5145211 -3.5145211 -164.97882 -37.999828 21.142602 -478.07923 -3.5145211 0 567000 -3.5147972 -3.5147972 -2.9913377 41.910646 -27.427937 -23.456722 -3.5147972 0 567100 -3.5148219 -3.5148219 -0.2743396 -0.53859164 -0.39747901 0.11305185 -3.5148219 0 567200 -3.5148219 -3.5148219 -0.090874943 -0.22585917 0.0032074097 -0.049973069 -3.5148219 0 567300 -3.5148219 -3.5148219 0.0027958453 0.0039106593 0.0048469808 -0.00037010405 -3.5148219 0 567400 -3.5148219 -3.5148219 0.00014151134 0.00017475568 8.7228792e-05 0.00016254955 -3.5148219 0 567500 -3.5148219 -3.5148219 3.9971765e-07 -5.3864319e-07 1.5501142e-06 1.8768199e-07 -3.5148219 0 567503 -3.5148219 -3.5148219 2.4534603e-06 2.8856417e-06 2.6553191e-06 1.8194203e-06 -3.5148219 0 Loop time of 0.941446 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 = -3.51452107371 -3.51482194856 -3.51482194856 Force two-norm initial, final = 0.0435601 3.23937e-10 Force max component initial, final = 0.0352009 2.12329e-10 Final line search alpha, max atom move = 1 2.12329e-10 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79063 | 0.79063 | 0.79063 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039407 | 0.039407 | 0.039407 | 0.0 | 4.19 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.1107 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 567503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567503 -3.5169549 -3.5169549 -146.16378 -62.598093 39.116737 -415.00998 -3.5169549 0 567600 -3.5171803 -3.5171803 0.17014991 -0.6794952 0.66828824 0.52165668 -3.5171803 0 567692 -3.5171803 -3.5171803 -0.00026174939 6.9825073e-06 -0.00031022218 -0.0004820085 -3.5171803 0 Loop time of 0.342779 on 1 procs for 189 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51695494402 -3.51718027827 -3.51718027827 Force two-norm initial, final = 0.0382276 1.06497e-07 Force max component initial, final = 0.0305402 3.54742e-08 Final line search alpha, max atom move = 0.5 1.77371e-08 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28761 | 0.28761 | 0.28761 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014496 | 0.014496 | 0.014496 | 0.0 | 4.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.05 Other | | 0.04046 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 567692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567692 -3.5187514 -3.5187514 -104.61017 -83.824856 63.643597 -293.64925 -3.5187514 0 567700 -3.5188445 -3.5188445 -65.556238 -27.405527 -128.50697 -40.756222 -3.5188445 0 567800 -3.5188653 -3.5188653 -0.0031443978 0.79836215 -0.054265418 -0.75352992 -3.5188653 0 567900 -3.5188653 -3.5188653 -0.00024582014 0.0013908356 -0.0035280001 0.001399704 -3.5188653 0 568000 -3.5188653 -3.5188653 2.2251237e-06 1.2155334e-05 2.395859e-06 -7.8758221e-06 -3.5188653 0 568047 -3.5188653 -3.5188653 -3.0142407e-08 -1.6056222e-08 -5.4744968e-08 -1.9626031e-08 -3.5188653 0 Loop time of 0.676672 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51875141691 -3.51886533552 -3.51886533552 Force two-norm initial, final = 0.0280969 3.38263e-11 Force max component initial, final = 0.0215994 1.0433e-11 Final line search alpha, max atom move = 0.5 5.21651e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56773 | 0.56773 | 0.56773 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028313 | 0.028313 | 0.028313 | 0.0 | 4.18 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.07 Other | | 0.08004 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 568047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568047 -3.519616 -3.519616 -55.857886 -106.91404 84.864134 -145.52375 -3.519616 0 568100 -3.5196417 -3.5196417 4.7254925 4.7625774 6.7422879 2.6716124 -3.5196417 0 568200 -3.5196417 -3.5196417 -0.097108042 -0.10457693 -0.0084345558 -0.17831264 -3.5196417 0 568300 -3.5196417 -3.5196417 0.00057057918 0.0011061439 -0.0032677924 0.003873386 -3.5196417 0 568400 -3.5196417 -3.5196417 -1.2885236e-05 0.00040376529 -0.00020839762 -0.00023402338 -3.5196417 0 568500 -3.5196417 -3.5196417 2.7750016e-06 1.5736909e-06 4.0696039e-06 2.6817099e-06 -3.5196417 0 568600 -3.5196417 -3.5196417 8.206827e-09 -1.4436756e-08 1.7802197e-08 2.1255041e-08 -3.5196417 0 568613 -3.5196417 -3.5196417 -2.0475248e-09 -4.9223774e-09 3.2727718e-09 -4.4929689e-09 -3.5196417 0 Loop time of 1.09527 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 = -3.51961598926 -3.51964174652 -3.51964174652 Force two-norm initial, final = 0.0165437 5.6384e-13 Force max component initial, final = 0.0107006 3.61953e-13 Final line search alpha, max atom move = 1 3.61953e-13 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91742 | 0.91742 | 0.91742 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 4.16 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.1316 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 568613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568613 -3.5194943 -3.5194943 9.6073766 -107.37997 105.8177 30.384405 -3.5194943 0 568700 -3.5194971 -3.5194971 -0.011261819 0.048937834 -0.020516637 -0.062206654 -3.5194971 0 568800 -3.5194971 -3.5194971 -2.6522862e-05 -5.0341648e-05 -6.0061346e-05 3.083441e-05 -3.5194971 0 568900 -3.5194971 -3.5194971 -1.6903402e-08 4.2147798e-09 -3.3522576e-08 -2.1402409e-08 -3.5194971 0 568946 -3.5194971 -3.5194971 -9.6078786e-09 -1.8991803e-08 3.9193583e-10 -1.0223769e-08 -3.5194971 0 Loop time of 0.673215 on 1 procs for 333 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 = -3.51949434204 -3.51949713871 -3.51949713871 Force two-norm initial, final = 0.0114291 1.64034e-12 Force max component initial, final = 0.00789463 1.39663e-12 Final line search alpha, max atom move = 1 1.39663e-12 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5627 | 0.5627 | 0.5627 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027807 | 0.027807 | 0.027807 | 0.0 | 4.13 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.06 Other | | 0.08223 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 568946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568946 -3.5186143 -3.5186143 58.221262 -104.51929 114.09424 165.08883 -3.5186143 0 569000 -3.5186474 -3.5186474 4.0835061 5.6822718 1.3443272 5.2239193 -3.5186474 0 569100 -3.5186475 -3.5186475 -0.15730994 -0.4946288 -0.19198743 0.21468641 -3.5186475 0 569200 -3.5186475 -3.5186475 -0.0023943744 0.012737492 -0.0011573644 -0.018763251 -3.5186475 0 569300 -3.5186475 -3.5186475 -2.4081919e-05 0.00066842376 -0.0012564272 0.00051575774 -3.5186475 0 569400 -3.5186475 -3.5186475 -2.2269317e-06 5.2491276e-06 -1.17573e-05 -1.7262271e-07 -3.5186475 0 569500 -3.5186475 -3.5186475 -1.0300283e-08 3.0360331e-08 -5.5755632e-09 -5.5685616e-08 -3.5186475 0 569516 -3.5186475 -3.5186475 -9.7017886e-09 -1.215229e-08 -2.2847959e-08 5.8948832e-09 -3.5186475 0 Loop time of 1.16859 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51861429046 -3.51864750543 -3.51864750543 Force two-norm initial, final = 0.0189996 2.82861e-12 Force max component initial, final = 0.0121377 1.67979e-12 Final line search alpha, max atom move = 1 1.67979e-12 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97721 | 0.97721 | 0.97721 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 4.14 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.1422 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 569516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569516 -3.5173327 -3.5173327 89.012383 -92.544216 112.4399 247.14147 -3.5173327 0 569600 -3.517402 -3.517402 0.19844548 0.0068043231 0.91086781 -0.3223357 -3.517402 0 569700 -3.517402 -3.517402 -0.0025863356 -0.0039180405 -0.0040170831 0.00017611674 -3.517402 0 569800 -3.517402 -3.517402 -5.864693e-06 -2.9461283e-05 2.7220083e-05 -1.5352878e-05 -3.517402 0 569900 -3.517402 -3.517402 8.4491509e-08 5.4582914e-08 1.2940763e-07 6.9483978e-08 -3.517402 0 569920 -3.517402 -3.517402 -1.6441199e-07 -4.969442e-08 -2.720996e-07 -1.7144196e-07 -3.517402 0 Loop time of 0.82584 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51733274152 -3.51740203566 -3.51740203566 Force two-norm initial, final = 0.0250948 2.485e-11 Force max component initial, final = 0.0181732 2.00105e-11 Final line search alpha, max atom move = 1 2.00105e-11 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68963 | 0.68963 | 0.68963 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03435 | 0.03435 | 0.03435 | 0.0 | 4.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.06 Other | | 0.1013 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 569920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569920 -3.5159557 -3.5159557 98.1682 -78.820478 100.41896 272.90612 -3.5159557 0 570000 -3.5160384 -3.5160384 0.54402072 -1.0358459 0.70647679 1.9614313 -3.5160384 0 570100 -3.5160385 -3.5160385 -0.28134142 -0.74963184 -0.27406756 0.17967515 -3.5160385 0 570200 -3.5160385 -3.5160385 -0.013137817 -0.01878344 -0.014648916 -0.0059810969 -3.5160385 0 570300 -3.5160385 -3.5160385 -0.00028239827 -0.00034419682 8.782953e-07 -0.00050387627 -3.5160385 0 570400 -3.5160385 -3.5160385 1.9429691e-05 2.1538146e-05 1.4839965e-05 2.1910962e-05 -3.5160385 0 570453 -3.5160385 -3.5160385 1.6114704e-06 -6.0561257e-07 6.3500199e-07 4.8050216e-06 -3.5160385 0 Loop time of 1.17865 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51595571799 -3.51603848729 -3.51603848729 Force two-norm initial, final = 0.0267409 3.81367e-10 Force max component initial, final = 0.0200725 3.53394e-10 Final line search alpha, max atom move = 1 3.53394e-10 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97718 | 0.97718 | 0.97718 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049213 | 0.049213 | 0.049213 | 0.0 | 4.18 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.1514 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 570453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570453 -3.5146747 -3.5146747 93.995361 -64.120721 84.184436 261.92237 -3.5146747 0 570500 -3.5147487 -3.5147487 -1.2238966 -0.19187678 0.79244652 -4.2722596 -3.5147487 0 570600 -3.5147489 -3.5147489 -0.029400367 -0.55369065 0.024147737 0.44134181 -3.5147489 0 570700 -3.5147489 -3.5147489 0.013933081 0.025108557 -0.0038418807 0.020532567 -3.5147489 0 570800 -3.5147489 -3.5147489 0.0027841073 0.0020746717 0.0063857429 -0.00010809281 -3.5147489 0 570824 -3.5147489 -3.5147489 0.002593483 0.0031178543 -5.5981927e-05 0.0047185767 -3.5147489 0 Loop time of 0.751878 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5146746772 -3.51474893577 -3.51474893577 Force two-norm initial, final = 0.0251532 4.19775e-07 Force max component initial, final = 0.0192699 3.47134e-07 Final line search alpha, max atom move = 1 3.47134e-07 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031581 | 0.031581 | 0.031581 | 0.0 | 4.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.06 Other | | 0.09195 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 570824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570824 -3.513594 -3.513594 79.694065 -50.149734 66.989378 222.24255 -3.513594 0 570900 -3.5136479 -3.5136479 -0.93158807 -0.50895763 -1.1676545 -1.1181521 -3.5136479 0 571000 -3.5136479 -3.5136479 0.016358536 -0.002767727 0.006967945 0.044875389 -3.5136479 0 571100 -3.5136479 -3.5136479 -0.0017405279 0.0020928158 0.00056177832 -0.007876178 -3.5136479 0 571157 -3.5136479 -3.5136479 0.0003520372 0.0003102287 0.00039427514 0.00035160776 -3.5136479 0 Loop time of 0.594831 on 1 procs for 333 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51359397989 -3.51364788301 -3.51364788301 Force two-norm initial, final = 0.0212161 4.74943e-08 Force max component initial, final = 0.0163549 2.90201e-08 Final line search alpha, max atom move = 1 2.90201e-08 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50004 | 0.50004 | 0.50004 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025253 | 0.025253 | 0.025253 | 0.0 | 4.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.06 Other | | 0.0691 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 571157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571157 -3.5127704 -3.5127704 62.29906 -34.362903 50.04703 171.21305 -3.5127704 0 571200 -3.5128024 -3.5128024 5.6649655 10.900708 -0.022855161 6.1170436 -3.5128024 0 571300 -3.5128025 -3.5128025 0.34056173 0.31807572 0.32009297 0.38351649 -3.5128025 0 571400 -3.5128025 -3.5128025 -0.010511094 -0.011886226 -0.024855696 0.0052086407 -3.5128025 0 571500 -3.5128025 -3.5128025 -0.00093835878 0.00052876412 -0.00090148066 -0.0024423598 -3.5128025 0 571564 -3.5128025 -3.5128025 1.1047558e-06 0.00022705704 -5.1208715e-05 -0.00017253406 -3.5128025 0 Loop time of 0.680988 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 = -3.51277035549 -3.51280245317 -3.51280245317 Force two-norm initial, final = 0.0162334 2.46503e-08 Force max component initial, final = 0.0126024 1.67167e-08 Final line search alpha, max atom move = 1 1.67167e-08 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57451 | 0.57451 | 0.57451 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02865 | 0.02865 | 0.02865 | 0.0 | 4.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.06 Other | | 0.07733 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 571564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571564 -3.51223 -3.51223 38.657877 -26.935356 31.097611 111.81138 -3.51223 0 571600 -3.5122437 -3.5122437 -2.6945045 -1.1136431 -0.57624108 -6.3936294 -3.5122437 0 571700 -3.5122439 -3.5122439 -0.11382707 -0.15429963 -0.10843441 -0.078747174 -3.5122439 0 571800 -3.5122439 -3.5122439 -0.00024535758 -2.9225077e-05 0.00032694633 -0.001033794 -3.5122439 0 571900 -3.5122439 -3.5122439 5.2699867e-06 7.1320104e-06 8.4961233e-06 1.8182649e-07 -3.5122439 0 572000 -3.5122439 -3.5122439 -3.91477e-08 1.0254428e-06 -1.1321562e-06 -1.0729763e-08 -3.5122439 0 572100 -3.5122439 -3.5122439 4.6111336e-08 4.2646999e-08 5.2431027e-08 4.3255981e-08 -3.5122439 0 572101 -3.5122439 -3.5122439 4.7842983e-10 2.1758996e-08 -1.8841936e-08 -1.4817708e-09 -3.5122439 0 Loop time of 1.01911 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5122299857 -3.51224389872 -3.51224389872 Force two-norm initial, final = 0.0106342 2.27488e-12 Force max component initial, final = 0.00823154 1.60213e-12 Final line search alpha, max atom move = 1 1.60213e-12 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85392 | 0.85392 | 0.85392 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04251 | 0.04251 | 0.04251 | 0.0 | 4.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.1219 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 572101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572101 -3.5119866 -3.5119866 19.105214 -8.8295187 14.295652 51.849508 -3.5119866 0 572200 -3.5119896 -3.5119896 0.019393868 0.1433852 -0.10876757 0.023563969 -3.5119896 0 572240 -3.5119896 -3.5119896 -0.0073232959 -0.003444918 -0.0056568555 -0.012868114 -3.5119896 0 Loop time of 0.228334 on 1 procs for 139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51198656616 -3.51198956576 -3.51198956576 Force two-norm initial, final = 0.00487068 1.36037e-06 Force max component initial, final = 0.00381759 9.47454e-07 Final line search alpha, max atom move = 1 9.47454e-07 Iterations, force evaluations = 139 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.193 | 0.193 | 0.193 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095961 | 0.0095961 | 0.0095961 | 0.0 | 4.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.06 Other | | 0.02558 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 572240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572240 -3.5120418 -3.5120418 -1.5374312 2.6924687 0.3685798 -7.6733422 -3.5120418 0 572300 -3.5120419 -3.5120419 0.0077686347 0.004477059 0.014840943 0.0039879023 -3.5120419 0 572400 -3.5120419 -3.5120419 4.2746412e-05 -8.3043216e-05 0.00015772909 5.3553364e-05 -3.5120419 0 572500 -3.5120419 -3.5120419 -3.0297414e-07 -4.5097627e-07 -1.3811823e-07 -3.1982792e-07 -3.5120419 0 572570 -3.5120419 -3.5120419 6.2335733e-10 7.512764e-10 6.6043099e-10 4.5836462e-10 -3.5120419 0 Loop time of 0.549986 on 1 procs for 330 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 = -3.51204177752 -3.51204186518 -3.51204186518 Force two-norm initial, final = 0.000772845 1.33265e-13 Force max component initial, final = 0.000565008 5.5318e-14 Final line search alpha, max atom move = 1 5.5318e-14 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46319 | 0.46319 | 0.46319 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023253 | 0.023253 | 0.023253 | 0.0 | 4.23 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.06 Other | | 0.06315 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 572570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572570 -3.5123968 -3.5123968 -26.248916 12.419473 -19.87586 -71.290362 -3.5123968 0 572600 -3.5124024 -3.5124024 -1.2381804 -1.2227366 -0.59826515 -1.8935396 -3.5124024 0 572700 -3.5124024 -3.5124024 0.0016768725 -0.0010688232 0.00076815504 0.0053312857 -3.5124024 0 572800 -3.5124024 -3.5124024 -7.65764e-05 -6.7181417e-05 -7.6469397e-05 -8.6078385e-05 -3.5124024 0 572900 -3.5124024 -3.5124024 6.1067878e-08 9.4505132e-08 6.5852728e-08 2.2845774e-08 -3.5124024 0 573000 -3.5124024 -3.5124024 -7.8102332e-10 1.2117707e-08 7.6185532e-09 -2.207933e-08 -3.5124024 0 573027 -3.5124024 -3.5124024 -3.2582054e-09 -7.1258341e-09 -5.2971137e-09 2.6483316e-09 -3.5124024 0 Loop time of 0.755935 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51239681745 -3.51240243801 -3.51240243801 Force two-norm initial, final = 0.00663876 7.37929e-13 Force max component initial, final = 0.00524926 5.24641e-13 Final line search alpha, max atom move = 1 5.24641e-13 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63693 | 0.63693 | 0.63693 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 4.25 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.08627 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 573027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573027 -3.5130448 -3.5130448 -43.582486 28.856727 -34.953727 -124.65046 -3.5130448 0 573100 -3.5130631 -3.5130631 0.77612621 1.3728364 0.524105 0.43143724 -3.5130631 0 573200 -3.5130631 -3.5130631 0.010624497 0.0095610992 0.012988815 0.0093235766 -3.5130631 0 573300 -3.5130631 -3.5130631 6.0137064e-05 4.812216e-05 7.3740886e-05 5.8548147e-05 -3.5130631 0 573313 -3.5130631 -3.5130631 2.1065395e-05 4.4479417e-05 0.00011038893 -9.1672164e-05 -3.5130631 0 Loop time of 0.55577 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51304479623 -3.51306308365 -3.51306308365 Force two-norm initial, final = 0.011814 1.13744e-08 Force max component initial, final = 0.00917754 8.12658e-09 Final line search alpha, max atom move = 1 8.12658e-09 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46317 | 0.46317 | 0.46317 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 4.24 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.06 Other | | 0.06863 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 573313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573313 -3.513966 -3.513966 -62.708769 37.883387 -50.727917 -175.28178 -3.513966 0 573400 -3.5140027 -3.5140027 0.74075604 -1.1484913 0.62167426 2.7490852 -3.5140027 0 573500 -3.5140028 -3.5140028 0.014882722 0.036109605 -0.10934832 0.11788688 -3.5140028 0 573600 -3.5140028 -3.5140028 0.0022180059 -0.0049636902 0.0026798579 0.00893785 -3.5140028 0 573669 -3.5140028 -3.5140028 7.8568011e-06 -8.3806527e-06 1.077655e-05 2.1174506e-05 -3.5140028 0 Loop time of 0.743289 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51396595079 -3.51400275229 -3.51400275229 Force two-norm initial, final = 0.0166124 1.07188e-07 Force max component initial, final = 0.0129036 2.56316e-08 Final line search alpha, max atom move = 0.5 1.28158e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031543 | 0.031543 | 0.031543 | 0.0 | 4.24 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.06 Other | | 0.09412 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 573669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573669 -3.5151229 -3.5151229 -78.500919 48.920124 -66.847381 -217.5755 -3.5151229 0 573700 -3.515178 -3.515178 -6.8519456 10.353659 -7.7250033 -23.184492 -3.515178 0 573800 -3.5151803 -3.5151803 -0.66636764 -0.33567858 -0.86776336 -0.79566097 -3.5151803 0 573900 -3.5151803 -3.5151803 -0.036228634 -0.059651419 -0.074159329 0.025124847 -3.5151803 0 573999 -3.5151803 -3.5151803 -0.0035444251 -0.0011946872 -0.0046774381 -0.0047611499 -3.5151803 0 Loop time of 0.702307 on 1 procs for 330 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51512288977 -3.51518026899 -3.51518026899 Force two-norm initial, final = 0.0207036 5.33529e-07 Force max component initial, final = 0.016014 3.50443e-07 Final line search alpha, max atom move = 1 3.50443e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58289 | 0.58289 | 0.58289 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029624 | 0.029624 | 0.029624 | 0.0 | 4.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.06 Other | | 0.08926 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 573999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573999 -3.5164442 -3.5164442 -88.464252 61.057394 -81.151143 -245.29901 -3.5164442 0 574000 -3.5164509 -3.5164509 86.29334 90.788403 70.680215 97.411401 -3.5164509 0 574100 -3.5165176 -3.5165176 0.80175803 -1.6322901 1.7847458 2.2528184 -3.5165176 0 574200 -3.5165176 -3.5165176 -0.071273342 -0.17941559 -0.0048248656 -0.029579574 -3.5165176 0 574300 -3.5165176 -3.5165176 -0.0010005472 -0.0043365026 0.0037788187 -0.0024439577 -3.5165176 0 574359 -3.5165176 -3.5165176 -1.8873646e-06 -9.3055292e-06 3.6213025e-05 -3.2569589e-05 -3.5165176 0 Loop time of 0.612716 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51644415814 -3.51651764552 -3.51651764552 Force two-norm initial, final = 0.0235161 5.06266e-08 Force max component initial, final = 0.0180502 1.0591e-08 Final line search alpha, max atom move = 0.5 5.29552e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51569 | 0.51569 | 0.51569 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 4.22 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.06 Other | | 0.07068 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 574359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574359 -3.5178013 -3.5178013 -86.931397 75.93242 -93.902078 -242.82453 -3.5178013 0 574400 -3.5178755 -3.5178755 -18.025206 -35.28525 -5.0010815 -13.789286 -3.5178755 0 574500 -3.517877 -3.517877 0.87355149 -0.10787397 1.4555348 1.2729936 -3.517877 0 574600 -3.517877 -3.517877 -0.17931751 -0.21434644 -0.17016213 -0.15344395 -3.517877 0 574700 -3.517877 -3.517877 0.0052682968 0.019744828 0.0033836677 -0.007323605 -3.517877 0 574714 -3.517877 -3.517877 -5.0478597e-05 -0.0016810801 -0.0001022407 0.001631885 -3.517877 0 Loop time of 0.597969 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51780126421 -3.51787703479 -3.51787703479 Force two-norm initial, final = 0.0239498 7.43312e-07 Force max component initial, final = 0.0178633 1.93023e-07 Final line search alpha, max atom move = 0.5 9.65113e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50371 | 0.50371 | 0.50371 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 4.22 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.06 Other | | 0.06856 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 574714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574714 -3.5189817 -3.5189817 -74.26271 88.290407 -103.53557 -207.54297 -3.5189817 0 574800 -3.5190375 -3.5190375 0.28250215 0.31784072 0.33469227 0.19497345 -3.5190375 0 574900 -3.5190375 -3.5190375 -0.0043361363 -0.00095438356 -0.0038583681 -0.0081956571 -3.5190375 0 575000 -3.5190375 -3.5190375 2.4942045e-06 7.1336548e-06 2.1055294e-06 -1.7565708e-06 -3.5190375 0 575100 -3.5190375 -3.5190375 1.0845957e-07 2.4438689e-07 3.8471901e-08 4.2519918e-08 -3.5190375 0 575182 -3.5190375 -3.5190375 -3.5743181e-09 -7.7848995e-09 -1.5537143e-09 -1.3843405e-09 -3.5190375 0 Loop time of 0.853289 on 1 procs for 468 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51898171683 -3.51903752188 -3.51903752188 Force two-norm initial, final = 0.0215278 7.4866e-13 Force max component initial, final = 0.0152638 5.72297e-13 Final line search alpha, max atom move = 1 5.72297e-13 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71393 | 0.71393 | 0.71393 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 4.20 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.06 Other | | 0.1028 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 575182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575182 -3.5196822 -3.5196822 -41.906182 101.62429 -105.94626 -121.39658 -3.5196822 0 575200 -3.5197007 -3.5197007 -7.2071039 -14.353531 6.5458376 -13.813618 -3.5197007 0 575300 -3.5197024 -3.5197024 0.26335672 0.081180037 -0.14669715 0.85558727 -3.5197024 0 575400 -3.5197024 -3.5197024 0.02750103 0.053405308 0.027977563 0.0011202204 -3.5197024 0 575500 -3.5197024 -3.5197024 0.00024415494 5.6130702e-05 0.00044275297 0.00023358114 -3.5197024 0 575563 -3.5197024 -3.5197024 -2.3134643e-07 7.6658757e-07 -2.1674699e-06 7.0684299e-07 -3.5197024 0 Loop time of 0.634934 on 1 procs for 381 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51968219234 -3.51970238988 -3.51970238988 Force two-norm initial, final = 0.0155388 3.62277e-09 Force max component initial, final = 0.00892624 7.70555e-10 Final line search alpha, max atom move = 0.5 3.85277e-10 Iterations, force evaluations = 381 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53371 | 0.53371 | 0.53371 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 4.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.06 Other | | 0.07359 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 575563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575563 -3.5195707 -3.5195707 9.7233947 108.11185 -100.21974 21.27808 -3.5195707 0 575600 -3.5195728 -3.5195728 -1.0903879 -0.57119227 -1.6763769 -1.0235945 -3.5195728 0 575700 -3.5195728 -3.5195728 -0.00096520967 -0.00035312026 -0.0012011574 -0.0013413514 -3.5195728 0 575800 -3.5195728 -3.5195728 -7.4988515e-07 -5.9872889e-07 -1.2484803e-06 -4.0244628e-07 -3.5195728 0 575856 -3.5195728 -3.5195728 -3.5417279e-10 5.8266589e-10 -1.6048799e-09 -4.0304318e-11 -3.5195728 0 Loop time of 0.513851 on 1 procs for 293 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 = -3.51957069108 -3.5195727998 -3.5195727998 Force two-norm initial, final = 0.0110137 2.00156e-13 Force max component initial, final = 0.00794849 1.1802e-13 Final line search alpha, max atom move = 1 1.1802e-13 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43061 | 0.43061 | 0.43061 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 4.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.06 Other | | 0.06066 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 575856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575856 -3.5184425 -3.5184425 77.509944 106.80321 -83.98624 209.71286 -3.5184425 0 575900 -3.5184923 -3.5184923 6.401584 15.169081 6.0614507 -2.0257796 -3.5184923 0 576000 -3.518493 -3.518493 0.2821058 -0.11389814 0.95419213 0.0060233941 -3.518493 0 576100 -3.518493 -3.518493 0.0041403828 0.005931134 -0.00061620338 0.0071062179 -3.518493 0 576200 -3.518493 -3.518493 3.687167e-05 3.2430567e-05 0.00012184081 -4.3656371e-05 -3.518493 0 576250 -3.518493 -3.518493 -6.2092533e-07 4.5289138e-06 -3.0640007e-06 -3.3276891e-06 -3.518493 0 Loop time of 0.678888 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 = -3.51844253286 -3.51849304708 -3.51849304708 Force two-norm initial, final = 0.0216512 6.97036e-10 Force max component initial, final = 0.0154187 3.33008e-10 Final line search alpha, max atom move = 1 3.33008e-10 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56964 | 0.56964 | 0.56964 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029084 | 0.029084 | 0.029084 | 0.0 | 4.28 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.05 Other | | 0.07969 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 576250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576250 -3.5163875 -3.5163875 140.77606 92.343459 -62.284396 392.26912 -3.5163875 0 576300 -3.5165537 -3.5165537 9.9530949 10.728629 9.604969 9.5256864 -3.5165537 0 576400 -3.516554 -3.516554 -0.02757467 -0.036100702 -0.057937444 0.011314135 -3.516554 0 576500 -3.516554 -3.516554 -0.00011237244 -0.00015868026 -0.00011045021 -6.7986835e-05 -3.516554 0 576600 -3.516554 -3.516554 -3.9683848e-07 -1.6697512e-06 1.8740592e-06 -1.3948234e-06 -3.516554 0 576643 -3.516554 -3.516554 1.0951122e-09 1.875352e-08 -8.2885994e-09 -7.1795844e-09 -3.516554 0 Loop time of 0.78591 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51638748546 -3.51655402267 -3.51655402267 Force two-norm initial, final = 0.0369914 4.33558e-12 Force max component initial, final = 0.0288467 1.37958e-12 Final line search alpha, max atom move = 0.5 6.8979e-13 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6539 | 0.6539 | 0.6539 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 4.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.09802 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 576643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576643 -3.5137506 -3.5137506 189.58483 70.947746 -39.422512 537.22926 -3.5137506 0 576700 -3.5140443 -3.5140443 -3.4911838 -13.276553 -3.734533 6.5375344 -3.5140443 0 576800 -3.5140446 -3.5140446 -0.13613911 -0.27597341 -0.095337333 -0.037106606 -3.5140446 0 576900 -3.5140446 -3.5140446 -0.0001688912 -0.00078017056 0.0005857093 -0.00031221235 -3.5140446 0 576926 -3.5140446 -3.5140446 0.00011002544 0.00021248463 9.2163729e-05 2.5427971e-05 -3.5140446 0 Loop time of 0.462356 on 1 procs for 283 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 = -3.51375058457 -3.51404462949 -3.51404462949 Force two-norm initial, final = 0.0495291 1.73754e-08 Force max component initial, final = 0.0395211 1.56403e-08 Final line search alpha, max atom move = 1 1.56403e-08 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38859 | 0.38859 | 0.38859 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019931 | 0.019931 | 0.019931 | 0.0 | 4.31 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.05 Other | | 0.05347 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 576926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576926 -3.510929 -3.510929 210.72403 41.312307 -22.146647 613.00644 -3.510929 0 577000 -3.5112956 -3.5112956 -0.28633244 -1.2574346 0.52548282 -0.12704549 -3.5112956 0 577100 -3.5112957 -3.5112957 -0.011756194 0.032819958 -0.059204413 -0.0088841272 -3.5112957 0 577200 -3.5112957 -3.5112957 -0.00093283692 -0.001606563 -0.00026436377 -0.00092758399 -3.5112957 0 577281 -3.5112957 -3.5112957 -4.6230894e-08 -8.8489696e-07 2.6902114e-06 -1.9440072e-06 -3.5112957 0 Loop time of 0.631115 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51092895666 -3.51129574595 -3.51129574595 Force two-norm initial, final = 0.0559923 6.63349e-10 Force max component initial, final = 0.0451182 1.98112e-10 Final line search alpha, max atom move = 0.5 9.90561e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52864 | 0.52864 | 0.52864 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 4.26 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.07508 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 577281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577281 -3.5081892 -3.5081892 211.67237 14.622407 -9.6864394 630.08113 -3.5081892 0 577300 -3.5085328 -3.5085328 -59.953645 -15.43005 -75.435734 -88.995149 -3.5085328 0 577400 -3.5085658 -3.5085658 -4.8736541 -5.7774824 -3.1830416 -5.6604384 -3.5085658 0 577500 -3.508566 -3.508566 -0.033743717 -0.15987361 -0.40075358 0.45939604 -3.508566 0 577600 -3.508566 -3.508566 0.021512542 0.012157 0.020377083 0.032003543 -3.508566 0 577700 -3.508566 -3.508566 -0.00041345807 -0.00074072171 -0.00044044211 -5.9210388e-05 -3.508566 0 577777 -3.508566 -3.508566 -5.4061733e-08 5.013923e-07 -5.8345771e-07 -8.0119785e-08 -3.508566 0 Loop time of 0.863641 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 = -3.50818924246 -3.50856603006 -3.50856603006 Force two-norm initial, final = 0.0571703 5.8176e-11 Force max component initial, final = 0.0464013 4.29914e-11 Final line search alpha, max atom move = 1 4.29914e-11 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7235 | 0.7235 | 0.7235 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036917 | 0.036917 | 0.036917 | 0.0 | 4.27 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.07 Other | | 0.1025 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 577777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577777 -3.5056782 -3.5056782 200.08461 -4.3617345 -2.5077472 607.12332 -3.5056782 0 577800 -3.5060032 -3.5060032 -29.270366 -34.948594 -25.686734 -27.17577 -3.5060032 0 577900 -3.5060205 -3.5060205 -0.18046615 -0.36384525 -1.6214663 1.443913 -3.5060205 0 578000 -3.5060205 -3.5060205 -0.0043604626 0.0057563298 -0.010305186 -0.0085325315 -3.5060205 0 578038 -3.5060205 -3.5060205 0.00025391594 0.00019686496 0.00039416631 0.00017071654 -3.5060205 0 Loop time of 0.434591 on 1 procs for 261 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5056782074 -3.50602048529 -3.50602048529 Force two-norm initial, final = 0.0547222 5.80949e-08 Force max component initial, final = 0.0447374 2.90604e-08 Final line search alpha, max atom move = 0.5 1.45302e-08 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36574 | 0.36574 | 0.36574 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018633 | 0.018633 | 0.018633 | 0.0 | 4.29 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.06 Other | | 0.0499 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 578038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578038 -3.5034537 -3.5034537 179.81465 -15.119376 0.87684881 553.68649 -3.5034537 0 578100 -3.5037382 -3.5037382 -1.4311342 -6.3140453 0.55781657 1.462826 -3.5037382 0 578200 -3.5037388 -3.5037388 -0.12108023 -0.50556371 0.34950378 -0.20718076 -3.5037388 0 578300 -3.5037388 -3.5037388 -0.0055032425 -0.0051033766 0.0077797604 -0.019186111 -3.5037388 0 578400 -3.5037388 -3.5037388 -0.00012175802 -0.00049308623 -0.00015132901 0.00027914117 -3.5037388 0 578429 -3.5037388 -3.5037388 -4.6464784e-05 -4.4703616e-06 -9.2324498e-05 -4.2599492e-05 -3.5037388 0 Loop time of 0.647551 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50345365594 -3.50373880534 -3.50373880534 Force two-norm initial, final = 0.0497434 1.12641e-08 Force max component initial, final = 0.0408238 6.81055e-09 Final line search alpha, max atom move = 0.5 3.40527e-09 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54539 | 0.54539 | 0.54539 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027607 | 0.027607 | 0.027607 | 0.0 | 4.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.06 Other | | 0.07405 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 578429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578429 -3.5041718 -3.5041718 -31.703085 -7.5113397 9.007702 -96.605618 -3.5041718 0 578500 -3.504182 -3.504182 -1.0388338 -0.74568722 -1.2921266 -1.0786875 -3.504182 0 578600 -3.504182 -3.504182 -0.00093557957 -0.00063088197 0.001132546 -0.0033084028 -3.504182 0 578700 -3.504182 -3.504182 3.4029783e-06 1.6957295e-05 9.1239733e-06 -1.5872334e-05 -3.504182 0 578800 -3.504182 -3.504182 3.5143608e-09 6.081089e-09 -1.7612538e-09 6.2232472e-09 -3.504182 0 578825 -3.504182 -3.504182 -1.8022128e-10 5.1716565e-09 1.2415253e-08 -1.8127573e-08 -3.504182 0 Loop time of 0.639747 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 = -3.50417183196 -3.50418200916 -3.50418200916 Force two-norm initial, final = 0.00867735 1.73465e-12 Force max component initial, final = 0.00712678 1.33731e-12 Final line search alpha, max atom move = 1 1.33731e-12 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53986 | 0.53986 | 0.53986 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027136 | 0.027136 | 0.027136 | 0.0 | 4.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.05 Other | | 0.0723 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 578825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578825 -3.501978 -3.501978 158.32394 -19.59168 6.1151409 488.44836 -3.501978 0 578900 -3.5021994 -3.5021994 2.9687697 0.96378405 7.5900498 0.35247524 -3.5021994 0 579000 -3.5021997 -3.5021997 0.27636301 0.12971091 0.097354644 0.60202347 -3.5021997 0 579100 -3.5021997 -3.5021997 -0.0033709726 -0.011195361 -0.012941146 0.01402359 -3.5021997 0 579200 -3.5021997 -3.5021997 0.0025287584 0.0044346917 7.1173899e-05 0.0030804096 -3.5021997 0 579214 -3.5021997 -3.5021997 0.00016292458 0.00024090881 0.00062843027 -0.00038056533 -3.5021997 0 Loop time of 0.643346 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50197802369 -3.50219970624 -3.50219970624 Force two-norm initial, final = 0.0437024 8.20648e-08 Force max component initial, final = 0.0360297 4.63761e-08 Final line search alpha, max atom move = 1 4.63761e-08 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54124 | 0.54124 | 0.54124 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 4.26 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.06 Other | | 0.07423 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 579214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579214 -3.5003516 -3.5003516 132.07176 -27.089438 5.9347111 417.37001 -3.5003516 0 579300 -3.5005152 -3.5005152 -3.6536475 -5.4971835 -4.5791243 -0.88463476 -3.5005152 0 579400 -3.5005156 -3.5005156 -0.77131192 -0.84248961 -0.55852763 -0.91291851 -3.5005156 0 579500 -3.5005156 -3.5005156 -0.10544425 -0.13931208 -0.11520269 -0.061817966 -3.5005156 0 579587 -3.5005156 -3.5005156 0.0010466931 0.0017944034 0.00031089151 0.0010347845 -3.5005156 0 Loop time of 0.648276 on 1 procs for 373 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50035164252 -3.50051561576 -3.50051561576 Force two-norm initial, final = 0.0373016 5.09052e-07 Force max component initial, final = 0.0308022 1.32493e-07 Final line search alpha, max atom move = 0.5 6.62467e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54433 | 0.54433 | 0.54433 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 4.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.06 Other | | 0.07604 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 579587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579587 -3.4990107 -3.4990107 110.2414 -24.51408 6.3847097 348.85358 -3.4990107 0 579600 -3.4991102 -3.4991102 -49.613442 -17.932691 -108.38277 -22.524868 -3.4991102 0 579700 -3.4991257 -3.4991257 0.46200445 0.66119629 0.30446828 0.42034876 -3.4991257 0 579800 -3.4991257 -3.4991257 -0.00021963284 -0.0074428568 0.027220434 -0.020436475 -3.4991257 0 579900 -3.4991257 -3.4991257 -9.132279e-05 -0.00013385384 -0.00012154565 -1.8568884e-05 -3.4991257 0 579936 -3.4991257 -3.4991257 -2.7169725e-05 -1.468676e-05 -3.6501619e-05 -3.0320797e-05 -3.4991257 0 Loop time of 0.627056 on 1 procs for 349 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49901069102 -3.49912572683 -3.49912572683 Force two-norm initial, final = 0.0310595 4.15849e-09 Force max component initial, final = 0.0257569 2.69592e-09 Final line search alpha, max atom move = 1 2.69592e-09 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52457 | 0.52457 | 0.52457 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026842 | 0.026842 | 0.026842 | 0.0 | 4.28 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.06 Other | | 0.07514 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 579936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579936 -3.497943 -3.497943 85.353859 -23.805772 3.5932979 276.27405 -3.497943 0 580000 -3.498017 -3.498017 -2.3024461 0.2819256 -2.9160072 -4.2732567 -3.498017 0 580100 -3.498017 -3.498017 -0.28818271 -0.59517077 -0.25901567 -0.010361704 -3.498017 0 580198 -3.498017 -3.498017 -0.0016525346 -0.00030018032 -0.0014336524 -0.0032237709 -3.498017 0 Loop time of 0.448244 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49794295907 -3.49801704596 -3.49801704596 Force two-norm initial, final = 0.0246177 2.8817e-07 Force max component initial, final = 0.0204058 2.38111e-07 Final line search alpha, max atom move = 1 2.38111e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37642 | 0.37642 | 0.37642 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 4.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.05 Other | | 0.05235 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 580198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580198 -3.4971367 -3.4971367 62.994519 -20.976541 2.4532294 207.50687 -3.4971367 0 580200 -3.4971454 -3.4971454 70.267759 168.22679 141.47484 -98.898353 -3.4971454 0 580300 -3.4971793 -3.4971793 0.067184742 0.091296862 0.0069948528 0.10326251 -3.4971793 0 580400 -3.4971793 -3.4971793 -0.0011221797 -0.0035967189 0.0023025758 -0.0020723962 -3.4971793 0 580416 -3.4971793 -3.4971793 0.00037081137 -0.00083534981 0.0001180762 0.0018297077 -3.4971793 0 Loop time of 0.365314 on 1 procs for 218 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 = -3.49713674856 -3.49717934804 -3.49717934804 Force two-norm initial, final = 0.0185046 1.84114e-07 Force max component initial, final = 0.0153313 1.35185e-07 Final line search alpha, max atom move = 1 1.35185e-07 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30737 | 0.30737 | 0.30737 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 4.27 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.06 Other | | 0.04205 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 580416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580416 -3.4965798 -3.4965798 44.420922 -14.137846 2.6547986 144.74581 -3.4965798 0 580500 -3.4966005 -3.4966005 0.31618123 0.41525337 0.11872058 0.41456975 -3.4966005 0 580600 -3.4966005 -3.4966005 0.00093124591 0.00060152028 0.0013572188 0.00083499866 -3.4966005 0 580700 -3.4966005 -3.4966005 4.1110437e-06 8.4995027e-06 2.2306609e-06 1.6029674e-06 -3.4966005 0 580800 -3.4966005 -3.4966005 -2.0612128e-09 -2.084987e-08 4.1427223e-09 1.0523509e-08 -3.4966005 0 580873 -3.4966005 -3.4966005 -1.4747269e-09 -2.6348708e-09 1.7642226e-10 -1.9657323e-09 -3.4966005 0 Loop time of 0.867693 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49657976182 -3.49660048627 -3.49660048627 Force two-norm initial, final = 0.0128435 2.51736e-13 Force max component initial, final = 0.0106967 1.94752e-13 Final line search alpha, max atom move = 1 1.94752e-13 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72392 | 0.72392 | 0.72392 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037 | 0.037 | 0.037 | 0.0 | 4.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.06 Other | | 0.1062 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 580873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580873 -3.4962645 -3.4962645 25.972518 -6.295982 2.4522842 81.761252 -3.4962645 0 580900 -3.496271 -3.496271 7.6834059 13.375751 8.7854052 0.88906129 -3.496271 0 581000 -3.4962712 -3.4962712 -0.020702169 -0.034012498 -0.016957445 -0.011136562 -3.4962712 0 581100 -3.4962712 -3.4962712 0.00033559681 0.00044387288 -9.7165715e-05 0.00066008326 -3.4962712 0 581118 -3.4962712 -3.4962712 4.8577839e-05 0.00015364089 6.5803934e-05 -7.3711305e-05 -3.4962712 0 Loop time of 0.417687 on 1 procs for 245 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49626447136 -3.49627119892 -3.49627119892 Force two-norm initial, final = 0.00723901 1.52701e-08 Force max component initial, final = 0.00604316 1.13571e-08 Final line search alpha, max atom move = 1 1.13571e-08 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35098 | 0.35098 | 0.35098 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 4.27 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.06 Other | | 0.04853 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 581118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581118 -3.4961888 -3.4961888 6.6406267 -1.1655298 0.30804544 20.779364 -3.4961888 0 581200 -3.4961893 -3.4961893 -0.033943937 -0.056630342 -0.054748446 0.0095469764 -3.4961893 0 581300 -3.4961893 -3.4961893 -0.0097803384 -0.015851133 -0.0096368998 -0.0038529828 -3.4961893 0 581400 -3.4961893 -3.4961893 -4.4724685e-05 -4.688694e-05 -7.641317e-05 -1.0873945e-05 -3.4961893 0 581474 -3.4961893 -3.4961893 -7.2310121e-09 -5.9543054e-08 7.2735503e-08 -3.4885485e-08 -3.4961893 0 Loop time of 0.636241 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49618881976 -3.49618925217 -3.49618925217 Force two-norm initial, final = 0.00182722 4.38172e-10 Force max component initial, final = 0.001536 1.01377e-10 Final line search alpha, max atom move = 0.5 5.06885e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53567 | 0.53567 | 0.53567 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026575 | 0.026575 | 0.026575 | 0.0 | 4.18 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.06 Other | | 0.07353 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 581474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581474 -3.4963512 -3.4963512 -12.12248 3.1046832 -0.27555983 -39.196565 -3.4963512 0 581500 -3.4963527 -3.4963527 -0.060209122 4.8196926 -3.2590375 -1.7412824 -3.4963527 0 581600 -3.4963528 -3.4963528 -0.0010090834 -0.0013438074 -0.0010363802 -0.00064706259 -3.4963528 0 581637 -3.4963528 -3.4963528 1.4532039e-06 5.1435806e-06 -8.5171173e-05 8.4387204e-05 -3.4963528 0 Loop time of 0.310085 on 1 procs for 163 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49635118515 -3.49635278122 -3.49635278122 Force two-norm initial, final = 0.00346534 1.69733e-08 Force max component initial, final = 0.00289747 6.2957e-09 Final line search alpha, max atom move = 0.5 3.14785e-09 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25939 | 0.25939 | 0.25939 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 4.22 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.06 Other | | 0.03737 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108762 ave 108762 max 108762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108762 Ave neighs/atom = 937.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 581637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581637 -3.4967519 -3.4967519 -30.071702 9.5478596 -2.5835298 -97.179437 -3.4967519 0 581700 -3.4967619 -3.4967619 1.4501611 1.0317491 1.7873703 1.531364 -3.4967619 0 581800 -3.4967619 -3.4967619 -0.0040035383 -0.0079250885 -0.012955073 0.0088695469 -3.4967619 0 581846 -3.4967619 -3.4967619 -0.00037556342 -0.0001914444 -0.0004831401 -0.00045210578 -3.4967619 0 Loop time of 0.371825 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49675190248 -3.4967619276 -3.4967619276 Force two-norm initial, final = 0.00861068 6.21411e-08 Force max component initial, final = 0.00718331 3.5709e-08 Final line search alpha, max atom move = 1 3.5709e-08 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31255 | 0.31255 | 0.31255 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 4.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.06 Other | | 0.04334 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 581846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581846 -3.4973973 -3.4973973 -47.439941 13.331716 -2.0841696 -153.56737 -3.4973973 0 581900 -3.4974229 -3.4974229 0.41246992 -1.2194248 1.4080543 1.0487802 -3.4974229 0 582000 -3.4974229 -3.4974229 0.030516924 -0.053572943 0.07824358 0.066880135 -3.4974229 0 582100 -3.4974229 -3.4974229 1.675672e-05 -2.6804082e-05 3.688182e-05 4.0192423e-05 -3.4974229 0 582142 -3.4974229 -3.4974229 5.5553737e-06 1.148085e-05 -3.5202193e-06 8.7054907e-06 -3.4974229 0 Loop time of 0.493628 on 1 procs for 296 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49739726734 -3.49742289221 -3.49742289221 Force two-norm initial, final = 0.0136164 1.12033e-09 Force max component initial, final = 0.0113501 8.48371e-10 Final line search alpha, max atom move = 1 8.48371e-10 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41686 | 0.41686 | 0.41686 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 4.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.05 Other | | 0.0555 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 582142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582142 -3.4982968 -3.4982968 -65.510216 17.043107 -3.6763529 -209.8974 -3.4982968 0 582200 -3.4983455 -3.4983455 -0.43087526 2.1766448 -0.10589989 -3.3633707 -3.4983455 0 582300 -3.4983455 -3.4983455 -0.03386443 -0.039015487 -0.022642959 -0.039934844 -3.4983455 0 582400 -3.4983455 -3.4983455 -6.8392222e-05 0.00038911984 0.00023751938 -0.00083181589 -3.4983455 0 582500 -3.4983455 -3.4983455 5.0384731e-05 6.5304514e-05 7.5533429e-07 8.5094345e-05 -3.4983455 0 582600 -3.4983455 -3.4983455 -1.1779618e-07 -6.0428586e-07 1.3871315e-06 -1.1362342e-06 -3.4983455 0 582700 -3.4983455 -3.4983455 -8.0997744e-10 -2.1295213e-09 2.8614607e-10 -5.865571e-10 -3.4983455 0 582712 -3.4983455 -3.4983455 1.0855294e-09 -2.6005883e-10 1.7439469e-09 1.7727002e-09 -3.4983455 0 Loop time of 1.05144 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49829677829 -3.49834549786 -3.49834549786 Force two-norm initial, final = 0.0186137 1.9807e-13 Force max component initial, final = 0.0155105 1.30994e-13 Final line search alpha, max atom move = 1 1.30994e-13 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88079 | 0.88079 | 0.88079 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 4.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.1255 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 582712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582712 -3.4994622 -3.4994622 -82.418574 20.426917 -4.1825262 -263.50011 -3.4994622 0 582800 -3.4995412 -3.4995412 -0.094327414 0.66718147 -0.66792869 -0.28223502 -3.4995412 0 582900 -3.4995413 -3.4995413 0.040022271 -0.010412597 0.045272669 0.08520674 -3.4995413 0 583000 -3.4995413 -3.4995413 7.979829e-05 -0.00056876799 0.00036426082 0.00044390203 -3.4995413 0 583100 -3.4995413 -3.4995413 -3.3551194e-06 -5.0865144e-06 7.4464128e-06 -1.2425257e-05 -3.4995413 0 583182 -3.4995413 -3.4995413 -1.1723204e-09 -9.2653515e-09 2.1001156e-09 3.6482746e-09 -3.4995413 0 Loop time of 0.861857 on 1 procs for 470 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 = -3.49946217029 -3.49954127762 -3.49954127762 Force two-norm initial, final = 0.0234306 9.90626e-13 Force max component initial, final = 0.0194664 6.84245e-13 Final line search alpha, max atom move = 1 6.84245e-13 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69862 | 0.69862 | 0.69862 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0345 | 0.0345 | 0.0345 | 0.0 | 4.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.1281 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 583182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583182 -3.5009067 -3.5009067 -100.07602 21.569526 -5.1582113 -316.63938 -3.5009067 0 583200 -3.5010136 -3.5010136 16.576225 4.695567 13.885503 31.147605 -3.5010136 0 583300 -3.5010232 -3.5010232 -0.16575737 0.10861996 -0.55094373 -0.054948346 -3.5010232 0 583400 -3.5010232 -3.5010232 -0.004579806 -0.0023283241 -0.031641862 0.020230768 -3.5010232 0 583500 -3.5010232 -3.5010232 -0.0005260117 -0.00051148201 -0.00042264488 -0.00064390822 -3.5010232 0 583537 -3.5010232 -3.5010232 -2.7659554e-07 -9.4802077e-07 1.4449984e-05 -1.433175e-05 -3.5010232 0 Loop time of 0.583983 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50090665028 -3.50102322089 -3.50102322089 Force two-norm initial, final = 0.0282063 7.50855e-09 Force max component initial, final = 0.0233845 1.7826e-09 Final line search alpha, max atom move = 0.5 8.913e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49329 | 0.49329 | 0.49329 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 4.21 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.06 Other | | 0.0657 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 583537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583537 -3.5026389 -3.5026389 -118.16249 19.936063 -5.2032094 -369.22033 -3.5026389 0 583600 -3.5027997 -3.5027997 -2.2391278 -1.8667326 -4.4841082 -0.36654264 -3.5027997 0 583700 -3.5028 -3.5028 -0.006365737 0.025501436 0.11484141 -0.15944006 -3.5028 0 583800 -3.5028 -3.5028 8.4549926e-05 -0.00067339107 -0.00067722738 0.0016042682 -3.5028 0 583841 -3.5028 -3.5028 -0.00018039935 -5.5034464e-05 -6.4864471e-06 -0.00047967713 -3.5028 0 Loop time of 0.4996 on 1 procs for 304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50263885961 -3.50279997524 -3.50279997524 Force two-norm initial, final = 0.032909 8.59216e-08 Force max component initial, final = 0.027257 3.54116e-08 Final line search alpha, max atom move = 1 3.54116e-08 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4228 | 0.4228 | 0.4228 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 4.19 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.06 Other | | 0.05552 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 583841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583841 -3.5046627 -3.5046627 -134.67474 15.453679 -3.577678 -415.90023 -3.5046627 0 583900 -3.5048724 -3.5048724 -6.5573034 0.59457541 -9.3601584 -10.906327 -3.5048724 0 584000 -3.5048728 -3.5048728 0.10238995 0.21688236 0.10875919 -0.018471691 -3.5048728 0 584100 -3.5048728 -3.5048728 0.00072376298 0.00061159139 0.001282998 0.00027669952 -3.5048728 0 584196 -3.5048728 -3.5048728 8.2106171e-08 1.1999222e-05 3.5113832e-07 -1.2104041e-05 -3.5048728 0 Loop time of 0.594373 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50466266609 -3.50487277821 -3.50487277821 Force two-norm initial, final = 0.037167 2.48011e-09 Force max component initial, final = 0.0306891 8.93165e-10 Final line search alpha, max atom move = 0.5 4.46582e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50156 | 0.50156 | 0.50156 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 4.22 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.06 Other | | 0.06729 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 584196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584196 -3.5069669 -3.5069669 -149.02934 10.857539 -2.0896994 -455.85587 -3.5069669 0 584200 -3.5071233 -3.5071233 74.163142 13.535182 34.834901 174.11934 -3.5071233 0 584300 -3.5072234 -3.5072234 -4.6021343 -9.0026468 -5.7540433 0.95028736 -3.5072234 0 584400 -3.5072237 -3.5072237 -0.29677913 -0.1802875 -0.13098946 -0.57906044 -3.5072237 0 584500 -3.5072237 -3.5072237 -0.050176459 -0.15278225 0.00040525573 0.0018476209 -3.5072237 0 584569 -3.5072237 -3.5072237 -7.7012142e-05 -7.8225734e-05 -9.2948271e-05 -5.9862422e-05 -3.5072237 0 Loop time of 0.624067 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50696686242 -3.50722369333 -3.50722369333 Force two-norm initial, final = 0.0408546 2.98147e-07 Force max component initial, final = 0.0336198 6.25726e-08 Final line search alpha, max atom move = 0.5 3.12863e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52677 | 0.52677 | 0.52677 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026381 | 0.026381 | 0.026381 | 0.0 | 4.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.06 Other | | 0.07047 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 584569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584569 -3.5095006 -3.5095006 -158.34682 0.94235562 3.7975551 -479.78037 -3.5095006 0 584600 -3.5097815 -3.5097815 33.679297 9.0976044 53.737666 38.202622 -3.5097815 0 584700 -3.5097925 -3.5097925 0.20579054 0.26718784 0.25287745 0.09730633 -3.5097925 0 584800 -3.5097925 -3.5097925 -0.013566714 -0.016198933 -0.00060830053 -0.023892908 -3.5097925 0 584900 -3.5097925 -3.5097925 6.0845512e-05 0.00050356439 -0.0013706828 0.001049655 -3.5097925 0 584925 -3.5097925 -3.5097925 6.928274e-06 1.9629571e-06 1.1046739e-05 7.7751263e-06 -3.5097925 0 Loop time of 0.683058 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50950057355 -3.50979250473 -3.50979250473 Force two-norm initial, final = 0.0432193 1.38618e-08 Force max component initial, final = 0.0353643 3.37665e-09 Final line search alpha, max atom move = 0.5 1.68833e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5713 | 0.5713 | 0.5713 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 4.20 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.06 Other | | 0.0825 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 584925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584925 -3.5121498 -3.5121498 -163.85666 -15.874779 7.6376871 -483.3329 -3.5121498 0 585000 -3.5124505 -3.5124505 -5.9349193 -5.1121896 -9.3948904 -3.2976778 -3.5124505 0 585100 -3.5124514 -3.5124514 0.10183153 0.34654445 -0.5441546 0.50310474 -3.5124514 0 585200 -3.5124514 -3.5124514 0.00061551397 0.00026692479 -0.0020685323 0.0036481494 -3.5124514 0 585300 -3.5124514 -3.5124514 7.9313821e-05 5.6480128e-05 3.8796244e-05 0.00014266509 -3.5124514 0 585400 -3.5124514 -3.5124514 1.9560235e-06 -1.0173477e-06 6.394942e-06 4.9047613e-07 -3.5124514 0 585500 -3.5124514 -3.5124514 3.0585864e-08 8.0870547e-08 -3.0821948e-08 4.1708992e-08 -3.5124514 0 585544 -3.5124514 -3.5124514 1.4193821e-09 6.4044937e-10 2.1253921e-09 1.492305e-09 -3.5124514 0 Loop time of 1.05161 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 = -3.51214975941 -3.51245136083 -3.51245136083 Force two-norm initial, final = 0.0437446 2.38562e-13 Force max component initial, final = 0.0356058 1.56489e-13 Final line search alpha, max atom move = 1 1.56489e-13 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88595 | 0.88595 | 0.88595 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044359 | 0.044359 | 0.044359 | 0.0 | 4.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.06 Other | | 0.1205 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 585544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585544 -3.5147195 -3.5147195 -157.77617 -37.238135 17.208591 -453.29896 -3.5147195 0 585600 -3.514986 -3.514986 -17.208545 -5.9457919 -0.39535901 -45.284484 -3.514986 0 585700 -3.5149869 -3.5149869 0.30653552 -0.22169984 0.86004261 0.28126378 -3.5149869 0 585800 -3.5149869 -3.5149869 -0.00036723268 -0.0085076899 0.0002569803 0.0071490115 -3.5149869 0 585900 -3.5149869 -3.5149869 -2.6221117e-05 -7.0013093e-05 0.00030515417 -0.00031380443 -3.5149869 0 586000 -3.5149869 -3.5149869 -7.0734166e-07 1.1678118e-05 -1.9236159e-07 -1.3607781e-05 -3.5149869 0 586100 -3.5149869 -3.5149869 8.3237789e-07 9.5054336e-07 8.1458578e-07 7.3200452e-07 -3.5149869 0 586200 -3.5149869 -3.5149869 -2.9107439e-09 -4.261516e-09 -1.6856648e-09 -2.7850511e-09 -3.5149869 0 586220 -3.5149869 -3.5149869 -7.553639e-10 -7.7348289e-10 -5.8905675e-10 -9.0355205e-10 -3.5149869 0 Loop time of 1.2127 on 1 procs for 676 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51471952149 -3.51498692247 -3.51498692247 Force two-norm initial, final = 0.0412707 1.55638e-13 Force max component initial, final = 0.0333743 6.65305e-14 Final line search alpha, max atom move = 1 6.65305e-14 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051144 | 0.051144 | 0.051144 | 0.0 | 4.22 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1425 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 586220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586220 -3.5169139 -3.5169139 -131.5976 -57.934099 35.363414 -372.22211 -3.5169139 0 586300 -3.5170946 -3.5170946 -0.92256484 -1.1665938 -1.1501332 -0.45096747 -3.5170946 0 586400 -3.5170946 -3.5170946 -0.013731336 -0.011623967 -0.0063001373 -0.023269904 -3.5170946 0 586500 -3.5170946 -3.5170946 -2.549796e-05 -6.8459683e-05 -8.4018034e-05 7.5983836e-05 -3.5170946 0 586600 -3.5170946 -3.5170946 -7.8049297e-07 -1.1729373e-06 -3.1983149e-07 -8.487101e-07 -3.5170946 0 586687 -3.5170946 -3.5170946 9.3822675e-09 8.9307924e-09 1.4046273e-08 5.169737e-09 -3.5170946 0 Loop time of 0.891757 on 1 procs for 467 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51691390148 -3.51709464675 -3.51709464675 Force two-norm initial, final = 0.0343756 1.32324e-12 Force max component initial, final = 0.0273907 1.03314e-12 Final line search alpha, max atom move = 1 1.03314e-12 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74572 | 0.74572 | 0.74572 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037663 | 0.037663 | 0.037663 | 0.0 | 4.22 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.1077 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 586687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586687 -3.5183769 -3.5183769 -87.180052 -77.678838 57.306075 -241.16739 -3.5183769 0 586700 -3.5184433 -3.5184433 7.7486847 29.373026 22.476645 -28.603617 -3.5184433 0 586800 -3.5184519 -3.5184519 0.50680625 0.84839197 0.31024747 0.3617793 -3.5184519 0 586900 -3.5184519 -3.5184519 0.00034206924 -0.00049845723 0.00074667455 0.00077799042 -3.5184519 0 587000 -3.5184519 -3.5184519 1.8576657e-05 4.6989339e-05 -1.9260592e-05 2.8001224e-05 -3.5184519 0 587042 -3.5184519 -3.5184519 -1.9393648e-08 -9.668814e-07 6.7462766e-07 2.340728e-07 -3.5184519 0 Loop time of 0.628064 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51837685014 -3.51845194325 -3.51845194325 Force two-norm initial, final = 0.0232437 2.2135e-10 Force max component initial, final = 0.0177395 7.11066e-11 Final line search alpha, max atom move = 0.5 3.55533e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52855 | 0.52855 | 0.52855 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 4.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.06 Other | | 0.07276 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 587042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587042 -3.5188685 -3.5188685 -29.117565 -93.304287 81.042847 -75.091257 -3.5188685 0 587100 -3.5188765 -3.5188765 -1.2470204 -1.2590707 -1.5649178 -0.91707265 -3.5188765 0 587200 -3.5188765 -3.5188765 0.017175139 0.046616077 0.022748611 -0.017839273 -3.5188765 0 587300 -3.5188765 -3.5188765 0.0001752942 -0.0003214587 7.9894212e-05 0.0007674471 -3.5188765 0 587400 -3.5188765 -3.5188765 -5.7943467e-06 -1.2303396e-05 -2.0350573e-06 -3.0445863e-06 -3.5188765 0 587444 -3.5188765 -3.5188765 4.8991856e-07 -3.4515134e-07 1.4146262e-06 4.0028082e-07 -3.5188765 0 Loop time of 0.697911 on 1 procs for 402 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51886850359 -3.51887654679 -3.51887654679 Force two-norm initial, final = 0.0114199 2.33324e-10 Force max component initial, final = 0.0068614 1.04002e-10 Final line search alpha, max atom move = 0.5 5.20008e-11 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5872 | 0.5872 | 0.5872 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029285 | 0.029285 | 0.029285 | 0.0 | 4.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.06 Other | | 0.08091 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 587444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587444 -3.5184201 -3.5184201 28.124964 -98.900227 97.659662 85.615456 -3.5184201 0 587500 -3.5184306 -3.5184306 -0.5205288 -1.7854603 0.94525787 -0.72138398 -3.5184306 0 587600 -3.5184306 -3.5184306 -0.0052353519 -0.012049452 0.011581195 -0.015237799 -3.5184306 0 587700 -3.5184306 -3.5184306 -4.3494879e-05 -6.3953869e-06 -4.600149e-05 -7.8087761e-05 -3.5184306 0 587758 -3.5184306 -3.5184306 -6.9709351e-07 7.3010805e-07 -7.7776396e-07 -2.0436246e-06 -3.5184306 0 Loop time of 0.562007 on 1 procs for 314 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 = -3.51842011945 -3.51843062783 -3.51843062783 Force two-norm initial, final = 0.0129559 1.71707e-10 Force max component initial, final = 0.0072723 1.50266e-10 Final line search alpha, max atom move = 1 1.50266e-10 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47304 | 0.47304 | 0.47304 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023326 | 0.023326 | 0.023326 | 0.0 | 4.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.06 Other | | 0.06525 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 587758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587758 -3.5173153 -3.5173153 73.669351 -93.756703 103.86099 210.90376 -3.5173153 0 587800 -3.5173667 -3.5173667 1.608818 7.9277934 3.0426657 -6.1440052 -3.5173667 0 587900 -3.5173669 -3.5173669 0.0048544812 -0.008911776 0.014371642 0.0091035773 -3.5173669 0 588000 -3.5173669 -3.5173669 0.00062711938 0.00047686241 0.0011298192 0.00027467656 -3.5173669 0 588100 -3.5173669 -3.5173669 4.3435339e-06 1.8461077e-06 6.0126497e-06 5.1718442e-06 -3.5173669 0 588113 -3.5173669 -3.5173669 4.216254e-09 9.8943132e-08 -4.1504607e-08 -4.4789763e-08 -3.5173669 0 Loop time of 0.752482 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51731534852 -3.51736692797 -3.51736692797 Force two-norm initial, final = 0.0219563 5.93257e-11 Force max component initial, final = 0.0155093 1.30351e-11 Final line search alpha, max atom move = 0.5 6.51756e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031296 | 0.031296 | 0.031296 | 0.0 | 4.16 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.06 Other | | 0.09378 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 588113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588113 -3.5159111 -3.5159111 99.000795 -82.962819 99.757695 280.20751 -3.5159111 0 588200 -3.5159962 -3.5159962 1.8402744 4.5678957 2.8882363 -1.9353088 -3.5159962 0 588300 -3.5159963 -3.5159963 0.84122309 0.55482604 0.71169541 1.2571478 -3.5159963 0 588400 -3.5159963 -3.5159963 -0.0045203542 -0.040605386 -0.023171111 0.050215435 -3.5159963 0 588500 -3.5159963 -3.5159963 -0.0034807612 -0.0037115563 -0.0019802991 -0.0047504283 -3.5159963 0 588600 -3.5159963 -3.5159963 9.1529522e-06 1.5515725e-05 2.4362253e-05 -1.2419121e-05 -3.5159963 0 588700 -3.5159963 -3.5159963 4.6187768e-06 3.751845e-06 6.6668233e-06 3.4376619e-06 -3.5159963 0 588800 -3.5159963 -3.5159963 3.6913259e-09 -3.5898755e-08 -2.9212042e-08 7.6184775e-08 -3.5159963 0 588852 -3.5159963 -3.5159963 4.9426029e-10 1.2892548e-09 3.74036e-10 -1.8050995e-10 -3.5159963 0 Loop time of 1.28334 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51591106123 -3.51599634228 -3.51599634228 Force two-norm initial, final = 0.0273246 1.74556e-13 Force max component initial, final = 0.0206097 9.48692e-14 Final line search alpha, max atom move = 1 9.48692e-14 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 4.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1476 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 588852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588852 -3.5144787 -3.5144787 103.9573 -70.944024 90.066309 292.7496 -3.5144787 0 588900 -3.5145706 -3.5145706 -7.134053 -1.8854872 -9.001373 -10.515299 -3.5145706 0 589000 -3.5145712 -3.5145712 0.26810288 0.46793325 0.36636808 -0.029992691 -3.5145712 0 589100 -3.5145712 -3.5145712 -0.00019673838 -0.0067777162 -0.0012879558 0.0074754569 -3.5145712 0 589200 -3.5145712 -3.5145712 -0.00018220115 -0.00015020185 -0.00013108717 -0.00026531442 -3.5145712 0 589207 -3.5145712 -3.5145712 1.0743309e-06 -0.00014726221 4.8950631e-05 0.00010153458 -3.5145712 0 Loop time of 0.612063 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51447869409 -3.51457122754 -3.51457122754 Force two-norm initial, final = 0.0280535 1.98765e-08 Force max component initial, final = 0.0215379 1.08389e-08 Final line search alpha, max atom move = 0.5 5.41943e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51567 | 0.51567 | 0.51567 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 4.20 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.06 Other | | 0.07022 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 589207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589207 -3.5131803 -3.5131803 95.658244 -58.807775 75.624291 270.15821 -3.5131803 0 589300 -3.5132587 -3.5132587 0.31865876 0.89291884 1.2409633 -1.1779058 -3.5132587 0 589400 -3.5132587 -3.5132587 -0.0016590504 0.0025260437 -0.0027257594 -0.0047774356 -3.5132587 0 589500 -3.5132587 -3.5132587 9.4831764e-05 -5.8466558e-05 0.00010237425 0.0002405876 -3.5132587 0 589590 -3.5132587 -3.5132587 2.6192172e-06 4.7840871e-06 4.2743122e-06 -1.2007478e-06 -3.5132587 0 Loop time of 0.767597 on 1 procs for 383 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51318031748 -3.51325866313 -3.51325866313 Force two-norm initial, final = 0.0256558 5.77013e-10 Force max component initial, final = 0.0198816 3.52202e-10 Final line search alpha, max atom move = 1 3.52202e-10 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64015 | 0.64015 | 0.64015 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032042 | 0.032042 | 0.032042 | 0.0 | 4.17 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.06 Other | | 0.09485 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 589590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589590 -3.5120993 -3.5120993 80.15988 -46.595143 59.458454 227.61633 -3.5120993 0 589600 -3.512146 -3.512146 -84.78432 -94.64266 -64.879399 -94.8309 -3.512146 0 589700 -3.5121549 -3.5121549 0.0040253961 -0.23005937 0.15279022 0.089345336 -3.5121549 0 589800 -3.5121549 -3.5121549 -1.9967761e-05 -0.0011987785 0.00012011941 0.0010187558 -3.5121549 0 589900 -3.5121549 -3.5121549 -1.2044212e-06 -9.2131672e-07 -1.7902229e-06 -9.0172398e-07 -3.5121549 0 589945 -3.5121549 -3.5121549 -7.6078151e-10 1.5844394e-09 -7.9236467e-09 4.0568627e-09 -3.5121549 0 Loop time of 0.641961 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51209928272 -3.51215494779 -3.51215494779 Force two-norm initial, final = 0.0214649 5.31676e-12 Force max component initial, final = 0.0167553 1.08369e-12 Final line search alpha, max atom move = 0.5 5.41847e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53871 | 0.53871 | 0.53871 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027168 | 0.027168 | 0.027168 | 0.0 | 4.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.06 Other | | 0.07559 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 589945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589945 -3.5112832 -3.5112832 62.408657 -31.327022 44.411704 174.14129 -3.5112832 0 590000 -3.5113155 -3.5113155 -1.4256642 1.7546208 -0.83122673 -5.2003866 -3.5113155 0 590100 -3.5113157 -3.5113157 -0.070195827 -1.0208129 0.17856858 0.63165684 -3.5113157 0 590200 -3.5113157 -3.5113157 -0.035934963 -0.23091598 0.0057615709 0.11734952 -3.5113157 0 590300 -3.5113157 -3.5113157 0.0013939585 0.0012134471 0.0013879059 0.0015805225 -3.5113157 0 590334 -3.5113157 -3.5113157 2.0995065e-06 4.157436e-05 -1.4725506e-05 -2.0550335e-05 -3.5113157 0 Loop time of 0.698734 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51128319934 -3.51131574673 -3.51131574673 Force two-norm initial, final = 0.0163078 3.93573e-08 Force max component initial, final = 0.0128219 1.14619e-08 Final line search alpha, max atom move = 0.5 5.73097e-09 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58674 | 0.58674 | 0.58674 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029449 | 0.029449 | 0.029449 | 0.0 | 4.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.06 Other | | 0.08205 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 590334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590334 -3.5107513 -3.5107513 38.564082 -24.002249 27.08166 112.61284 -3.5107513 0 590400 -3.5107652 -3.5107652 -0.025674748 -0.23442115 -0.093804896 0.25120181 -3.5107652 0 590500 -3.5107652 -3.5107652 -0.014260585 -0.020953515 -0.0039980108 -0.017830229 -3.5107652 0 590600 -3.5107652 -3.5107652 5.2924988e-05 0.00028076083 3.8807918e-05 -0.00016079378 -3.5107652 0 Loop time of 0.455269 on 1 procs for 266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51075129018 -3.51076518798 -3.51076518798 Force two-norm initial, final = 0.0105774 2.67014e-08 Force max component initial, final = 0.00829315 2.06791e-08 Final line search alpha, max atom move = 1 2.06791e-08 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3846 | 0.3846 | 0.3846 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 4.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.06 Other | | 0.05155 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 590600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590600 -3.5105136 -3.5105136 18.330586 -8.9994627 12.34382 51.647401 -3.5105136 0 590700 -3.5105165 -3.5105165 0.006895352 0.0096708392 -0.025316464 0.036331681 -3.5105165 0 590800 -3.5105165 -3.5105165 -0.0001403662 7.8224911e-05 -0.00021770218 -0.00028162132 -3.5105165 0 590900 -3.5105165 -3.5105165 8.2459538e-08 5.5899055e-08 4.2209092e-08 1.4927047e-07 -3.5105165 0 591000 -3.5105165 -3.5105165 -4.1022552e-09 -9.8520224e-09 -1.889673e-09 -5.6507034e-10 -3.5105165 0 591043 -3.5105165 -3.5105165 -4.0331422e-10 -9.9374067e-11 -2.2313841e-10 -8.8743019e-10 -3.5105165 0 Loop time of 0.816201 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 = -3.51051358258 -3.51051651498 -3.51051651498 Force two-norm initial, final = 0.00481141 9.40712e-14 Force max component initial, final = 0.00380391 6.53604e-14 Final line search alpha, max atom move = 1 6.53604e-14 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68565 | 0.68565 | 0.68565 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033944 | 0.033944 | 0.033944 | 0.0 | 4.16 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.06 Other | | 0.09602 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 591043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591043 -3.5105705 -3.5105705 -3.6412498 1.937326 -2.3973785 -10.463697 -3.5105705 0 591100 -3.5105706 -3.5105706 0.078762737 0.13983898 0.077489699 0.018959534 -3.5105706 0 591200 -3.5105706 -3.5105706 1.412308e-05 -5.0305349e-05 4.6399788e-05 4.62748e-05 -3.5105706 0 591243 -3.5105706 -3.5105706 -1.1135223e-06 -4.7983898e-06 -9.4245355e-07 2.4002766e-06 -3.5105706 0 Loop time of 0.406368 on 1 procs for 200 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51057050467 -3.51057062357 -3.51057062357 Force two-norm initial, final = 0.000967531 1.13598e-09 Force max component initial, final = 0.000770711 3.53424e-10 Final line search alpha, max atom move = 0.5 1.76712e-10 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33835 | 0.33835 | 0.33835 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 4.24 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.06 Other | | 0.05047 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 591243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591243 -3.5109237 -3.5109237 -24.688387 13.542219 -16.030448 -71.576931 -3.5109237 0 591300 -3.5109294 -3.5109294 -0.23105467 -2.195229 0.11307754 1.3889875 -3.5109294 0 591400 -3.5109294 -3.5109294 -0.0028267589 -0.011484858 0.013160984 -0.010156402 -3.5109294 0 591500 -3.5109294 -3.5109294 -1.6921373e-05 -3.9436579e-05 -0.000148258 0.00013693046 -3.5109294 0 591599 -3.5109294 -3.5109294 1.1455033e-08 -1.7081432e-08 1.5752241e-08 3.5694289e-08 -3.5109294 0 Loop time of 0.686306 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51092374219 -3.51092941293 -3.51092941293 Force two-norm initial, final = 0.00662541 9.56621e-11 Force max component initial, final = 0.00527199 2.19081e-11 Final line search alpha, max atom move = 0.5 1.0954e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029102 | 0.029102 | 0.029102 | 0.0 | 4.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.08382 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 591599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591599 -3.5115693 -3.5115693 -44.303952 25.566283 -31.220559 -127.25758 -3.5115693 0 591600 -3.511571 -3.511571 43.100704 43.178242 36.344769 49.779102 -3.511571 0 591700 -3.511588 -3.511588 0.41155752 0.1645891 0.48514814 0.58493531 -3.511588 0 591800 -3.511588 -3.511588 -0.0038178157 -0.0035316904 -0.010400831 0.0024790749 -3.511588 0 591900 -3.511588 -3.511588 -1.4574909e-05 -1.4458768e-05 4.3293551e-05 -7.255951e-05 -3.511588 0 591954 -3.511588 -3.511588 6.0932489e-08 1.5265363e-06 -9.1629211e-07 -4.2744672e-07 -3.511588 0 Loop time of 0.630803 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51156927959 -3.51158801809 -3.51158801809 Force two-norm initial, final = 0.0119037 3.59733e-10 Force max component initial, final = 0.00937242 1.12409e-10 Final line search alpha, max atom move = 0.5 5.62044e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52886 | 0.52886 | 0.52886 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 4.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.0747 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 591954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591954 -3.5124907 -3.5124907 -62.868105 34.882471 -44.608154 -178.87863 -3.5124907 0 592000 -3.5125284 -3.5125284 -2.2076702 -8.0551331 -3.3438167 4.7759393 -3.5125284 0 592100 -3.5125285 -3.5125285 -0.022855133 -0.026168359 -0.020112397 -0.022284642 -3.5125285 0 592158 -3.5125285 -3.5125285 0.00010761397 0.00041409068 0.0012602681 -0.0013515168 -3.5125285 0 Loop time of 0.352564 on 1 procs for 204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51249065223 -3.5125284793 -3.5125284793 Force two-norm initial, final = 0.0167546 1.422e-07 Force max component initial, final = 0.0131724 9.95264e-08 Final line search alpha, max atom move = 1 9.95264e-08 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2964 | 0.2964 | 0.2964 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 4.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.06 Other | | 0.04101 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 592158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592158 -3.5136568 -3.5136568 -78.158753 45.820272 -58.191731 -222.1048 -3.5136568 0 592200 -3.5137157 -3.5137157 -17.641188 -18.118233 -32.825101 -1.9802307 -3.5137157 0 592300 -3.5137166 -3.5137166 -0.0051890403 0.080191909 -0.17583417 0.08007514 -3.5137166 0 592400 -3.5137166 -3.5137166 0.00026631227 0.0006384795 -6.1121084e-05 0.00022157839 -3.5137166 0 592500 -3.5137166 -3.5137166 -4.2625429e-06 -3.2574226e-06 -5.0284297e-06 -4.5017763e-06 -3.5137166 0 592514 -3.5137166 -3.5137166 5.7117932e-09 9.3520021e-08 5.2893682e-08 -1.2927832e-07 -3.5137166 0 Loop time of 0.629672 on 1 procs for 356 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51365681107 -3.51371657942 -3.51371657942 Force two-norm initial, final = 0.0209115 2.03506e-10 Force max component initial, final = 0.0163523 4.16937e-11 Final line search alpha, max atom move = 0.5 2.08469e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52774 | 0.52774 | 0.52774 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 4.26 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Other | | 0.07463 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 592514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592514 -3.5150103 -3.5150103 -89.198689 55.923398 -71.428767 -252.0907 -3.5150103 0 592600 -3.515089 -3.515089 0.080312697 -0.92088948 0.084182015 1.0776456 -3.515089 0 592700 -3.515089 -3.515089 0.0082623311 -0.0098427112 0.039430955 -0.0048012504 -3.515089 0 592800 -3.515089 -3.515089 0.00034304455 0.00057148693 0.00078664048 -0.00032899377 -3.515089 0 592870 -3.515089 -3.515089 -1.3282484e-07 -1.3062429e-07 -1.7924951e-07 -8.8600729e-08 -3.515089 0 Loop time of 0.664019 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51501029838 -3.51508901941 -3.51508901941 Force two-norm initial, final = 0.0239172 4.55566e-10 Force max component initial, final = 0.0185554 9.71939e-11 Final line search alpha, max atom move = 0.5 4.85969e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55519 | 0.55519 | 0.55519 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028154 | 0.028154 | 0.028154 | 0.0 | 4.24 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.06 Other | | 0.08018 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 592870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592870 -3.516441 -3.516441 -91.806029 68.062141 -82.948325 -260.5319 -3.516441 0 592900 -3.5165239 -3.5165239 -6.283346 -4.8901586 -9.0604741 -4.8994054 -3.5165239 0 593000 -3.5165263 -3.5165263 -0.28915248 0.18194216 -0.51627144 -0.53312817 -3.5165263 0 593100 -3.5165263 -3.5165263 -0.00023049219 -0.00024635641 -0.00040118824 -4.3931924e-05 -3.5165263 0 593200 -3.5165263 -3.5165263 -4.1351015e-06 -8.1248388e-06 -4.1219052e-06 -1.5856041e-07 -3.5165263 0 593205 -3.5165263 -3.5165263 6.0202884e-07 7.2841607e-07 2.0583981e-06 -9.8072766e-07 -3.5165263 0 Loop time of 0.565297 on 1 procs for 335 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51644097586 -3.51652630521 -3.51652630521 Force two-norm initial, final = 0.0250728 1.93276e-10 Force max component initial, final = 0.0191713 1.5144e-10 Final line search alpha, max atom move = 1 1.5144e-10 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47594 | 0.47594 | 0.47594 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023876 | 0.023876 | 0.023876 | 0.0 | 4.22 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.06 Other | | 0.06505 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 593205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593205 -3.5177601 -3.5177601 -84.304965 78.325761 -91.814686 -239.42597 -3.5177601 0 593300 -3.5178315 -3.5178315 -1.5850333 -1.7741134 1.679357 -4.6603434 -3.5178315 0 593400 -3.5178316 -3.5178316 -0.26110381 -0.0065432121 -0.30068843 -0.47607978 -3.5178316 0 593500 -3.5178316 -3.5178316 -0.030004373 -0.034210722 -0.019532629 -0.036269768 -3.5178316 0 593600 -3.5178316 -3.5178316 -0.001254294 -0.00038975901 -0.0022409223 -0.0011322007 -3.5178316 0 593700 -3.5178316 -3.5178316 -2.1593213e-06 -4.3504034e-06 -2.7883743e-07 -1.8487231e-06 -3.5178316 0 593755 -3.5178316 -3.5178316 2.0591338e-08 5.4324171e-08 -1.5281434e-08 2.2731278e-08 -3.5178316 0 Loop time of 0.909814 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 = -3.51776007864 -3.51783161774 -3.51783161774 Force two-norm initial, final = 0.0235548 5.01495e-12 Force max component initial, final = 0.0176133 3.99456e-12 Final line search alpha, max atom move = 1 3.99456e-12 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76664 | 0.76664 | 0.76664 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038582 | 0.038582 | 0.038582 | 0.0 | 4.24 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.1039 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 593755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593755 -3.5186919 -3.5186919 -56.730107 88.737516 -95.069231 -163.85861 -3.5186919 0 593800 -3.5187263 -3.5187263 -9.1436692 -2.1884316 -9.493137 -15.749439 -3.5187263 0 593900 -3.5187269 -3.5187269 -1.0297515 -2.1132963 0.18464254 -1.1606006 -3.5187269 0 593984 -3.5187269 -3.5187269 0.0012679199 -0.00085391459 -0.0017360241 0.0063936983 -3.5187269 0 Loop time of 0.392771 on 1 procs for 229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51869185276 -3.51872688851 -3.51872688851 Force two-norm initial, final = 0.017832 6.0883e-07 Force max component initial, final = 0.0120512 4.70259e-07 Final line search alpha, max atom move = 1 4.70259e-07 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33003 | 0.33003 | 0.33003 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 4.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.06 Other | | 0.04584 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 593984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593984 -3.5189008 -3.5189008 -8.8866718 95.653272 -90.386232 -31.927055 -3.5189008 0 594000 -3.5189035 -3.5189035 1.7223614 2.0626032 2.3597006 0.74478037 -3.5189035 0 594100 -3.5189036 -3.5189036 -0.042862122 -0.047746087 -0.085804554 0.0049642756 -3.5189036 0 594200 -3.5189036 -3.5189036 8.3794569e-07 6.8551589e-07 1.9873713e-06 -1.5905009e-07 -3.5189036 0 594271 -3.5189036 -3.5189036 -8.5820082e-08 -4.1717458e-07 -6.9469064e-08 2.291834e-07 -3.5189036 0 Loop time of 0.535634 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 = -3.51890077142 -3.5189036031 -3.5189036031 Force two-norm initial, final = 0.0101496 3.62336e-11 Force max component initial, final = 0.0070338 3.06697e-11 Final line search alpha, max atom move = 1 3.06697e-11 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44743 | 0.44743 | 0.44743 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 4.25 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.06 Other | | 0.06507 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 594271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594271 -3.5181317 -3.5181317 52.427709 94.139315 -77.305156 140.44897 -3.5181317 0 594300 -3.5181549 -3.5181549 -11.581771 -16.236178 -10.173213 -8.3359207 -3.5181549 0 594400 -3.5181555 -3.5181555 -0.11378124 0.094271984 -0.060656509 -0.37495921 -3.5181555 0 594500 -3.5181555 -3.5181555 0.0004695125 0.00056594611 0.00053488143 0.00030770995 -3.5181555 0 594600 -3.5181555 -3.5181555 6.1359525e-07 -1.3629826e-06 -4.8763492e-07 3.6914033e-06 -3.5181555 0 594700 -3.5181555 -3.5181555 -1.2622496e-07 -4.8456405e-07 6.4508916e-08 4.1380248e-08 -3.5181555 0 594752 -3.5181555 -3.5181555 -1.1057655e-08 -6.9413968e-09 -2.0785439e-08 -5.4461293e-09 -3.5181555 0 Loop time of 0.902752 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51813173328 -3.51815545565 -3.51815545565 Force two-norm initial, final = 0.0157253 1.85068e-12 Force max component initial, final = 0.0103276 1.52886e-12 Final line search alpha, max atom move = 1 1.52886e-12 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75301 | 0.75301 | 0.75301 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 4.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.1105 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 594752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594752 -3.5163881 -3.5163881 118.44846 82.803568 -57.252388 329.7942 -3.5163881 0 594800 -3.5165072 -3.5165072 -0.002549782 -8.9118039 9.3183738 -0.41421921 -3.5165072 0 594900 -3.5165075 -3.5165075 -0.28119464 0.094669101 -0.65659677 -0.28165625 -3.5165075 0 595000 -3.5165075 -3.5165075 -0.0074021422 -0.0087360273 -0.0079419169 -0.0055284823 -3.5165075 0 595100 -3.5165075 -3.5165075 -0.00036115085 -0.00036444119 1.8270251e-05 -0.0007372816 -3.5165075 0 595200 -3.5165075 -3.5165075 1.5288997e-06 -4.5805872e-06 2.3368929e-06 6.8303933e-06 -3.5165075 0 595300 -3.5165075 -3.5165075 -2.019992e-10 8.7018578e-09 -8.1746299e-09 -1.1332254e-09 -3.5165075 0 595382 -3.5165075 -3.5165075 -1.8763257e-09 -4.2352614e-10 -2.2219003e-09 -2.9835506e-09 -3.5165075 0 Loop time of 1.11854 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51638810185 -3.51650752316 -3.51650752316 Force two-norm initial, final = 0.0311985 2.81085e-13 Force max component initial, final = 0.024254 2.19401e-13 Final line search alpha, max atom move = 1 2.19401e-13 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93648 | 0.93648 | 0.93648 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047918 | 0.047918 | 0.047918 | 0.0 | 4.28 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.1333 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 595382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595382 -3.5139653 -3.5139653 172.07989 64.39008 -35.475642 487.32524 -3.5139653 0 595400 -3.5141933 -3.5141933 19.279583 18.904903 7.9331046 31.000741 -3.5141933 0 595500 -3.5142101 -3.5142101 -0.054721313 -0.052600823 0.13708719 -0.24865031 -3.5142101 0 595600 -3.5142101 -3.5142101 -1.033521e-05 -5.1611087e-05 0.00015496102 -0.00013435557 -3.5142101 0 595609 -3.5142101 -3.5142101 -2.2197246e-05 -6.4048718e-05 3.4034973e-06 -5.946516e-06 -3.5142101 0 Loop time of 0.403889 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51396532838 -3.51421005922 -3.51421005922 Force two-norm initial, final = 0.0449203 8.96797e-09 Force max component initial, final = 0.0358503 4.71423e-09 Final line search alpha, max atom move = 0.5 2.35711e-09 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3383 | 0.3383 | 0.3383 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 4.26 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.06 Other | | 0.04807 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 595609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595609 -3.5112637 -3.5112637 199.02868 37.099304 -18.647613 578.63434 -3.5112637 0 595700 -3.511594 -3.511594 -0.39651862 0.31923251 1.4465154 -2.9553038 -3.511594 0 595800 -3.5115941 -3.5115941 -0.0068858622 0.022172782 -0.03720836 -0.0056220087 -3.5115941 0 595859 -3.5115941 -3.5115941 -0.0033979561 -0.0030657676 -0.0017056262 -0.0054224746 -3.5115941 0 Loop time of 0.487758 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51126372314 -3.51159412886 -3.51159412886 Force two-norm initial, final = 0.0528586 5.65145e-07 Force max component initial, final = 0.042587 3.99053e-07 Final line search alpha, max atom move = 1 3.99053e-07 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40622 | 0.40622 | 0.40622 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 4.25 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.06 Other | | 0.06048 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 595859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595859 -3.508583 -3.508583 205.11357 12.871855 -6.7109451 609.17981 -3.508583 0 595900 -3.5089337 -3.5089337 19.716053 24.215236 46.911017 -11.978093 -3.5089337 0 596000 -3.5089379 -3.5089379 -0.013200716 0.080686671 -0.18523651 0.064947694 -3.5089379 0 596100 -3.5089379 -3.5089379 0.00062292675 0.0013212756 0.00072645949 -0.00017895487 -3.5089379 0 596200 -3.5089379 -3.5089379 -1.3999138e-05 -1.4824e-05 -1.2119125e-05 -1.5054287e-05 -3.5089379 0 596220 -3.5089379 -3.5089379 -2.5768381e-08 2.6242175e-08 -1.9526258e-07 9.1715265e-08 -3.5089379 0 Loop time of 0.677969 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50858302701 -3.50893786426 -3.50893786426 Force two-norm initial, final = 0.0552908 7.88358e-10 Force max component initial, final = 0.0448593 1.89403e-10 Final line search alpha, max atom move = 0.5 9.47015e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56567 | 0.56567 | 0.56567 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 4.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.06 Other | | 0.08296 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 596220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596220 -3.506097 -3.506097 195.20701 -4.9676347 -1.6695993 592.25827 -3.506097 0 596300 -3.506427 -3.506427 -3.5466239 -1.5180898 -6.315049 -2.8067329 -3.506427 0 596400 -3.5064271 -3.5064271 0.012507961 -0.011735016 0.10774941 -0.058490513 -3.5064271 0 596500 -3.5064271 -3.5064271 0.0012104064 0.00055547331 0.0025867445 0.00048900144 -3.5064271 0 596516 -3.5064271 -3.5064271 9.0984057e-05 0.00054678113 -9.3110671e-05 -0.00018071829 -3.5064271 0 Loop time of 0.59961 on 1 procs for 296 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 = -3.5060970004 -3.50642713897 -3.50642713897 Force two-norm initial, final = 0.0534938 4.40223e-08 Force max component initial, final = 0.0436383 4.03151e-08 Final line search alpha, max atom move = 1 4.03151e-08 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49964 | 0.49964 | 0.49964 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 4.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.06 Other | | 0.07428 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109178 ave 109178 max 109178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109178 Ave neighs/atom = 941.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 596516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596516 -3.5038796 -3.5038796 178.3771 -16.199848 4.2183459 547.1128 -3.5038796 0 596600 -3.5041591 -3.5041591 -3.8682557 -2.8773503 -4.2490864 -4.4783304 -3.5041591 0 596700 -3.5041591 -3.5041591 0.026455881 0.0356108 0.013456285 0.030300559 -3.5041591 0 596800 -3.5041591 -3.5041591 -0.00011725812 -0.00022159636 0.00021164226 -0.00034182025 -3.5041591 0 596879 -3.5041591 -3.5041591 8.2873181e-09 1.801768e-07 -1.5546034e-07 1.454972e-10 -3.5041591 0 Loop time of 0.616495 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50387960741 -3.50415913563 -3.50415913563 Force two-norm initial, final = 0.0491929 4.32376e-11 Force max component initial, final = 0.0403352 1.32918e-11 Final line search alpha, max atom move = 0.5 6.64588e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51878 | 0.51878 | 0.51878 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 4.23 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.05 Other | | 0.07123 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 596879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596879 -3.5046784 -3.5046784 -37.022711 -8.4848947 11.955539 -114.53878 -3.5046784 0 596900 -3.5046921 -3.5046921 -22.539541 -25.690846 -19.062546 -22.865232 -3.5046921 0 597000 -3.5046929 -3.5046929 0.40557449 0.067051113 0.43382068 0.71585168 -3.5046929 0 597100 -3.5046929 -3.5046929 -0.0051283489 -0.0053064265 0.0016526405 -0.011731261 -3.5046929 0 597200 -3.5046929 -3.5046929 3.544385e-05 -0.00020673723 -0.00010672312 0.0004197919 -3.5046929 0 597235 -3.5046929 -3.5046929 3.4251633e-07 -2.1724645e-06 4.3680478e-06 -1.1680343e-06 -3.5046929 0 Loop time of 0.615702 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50467836091 -3.50469285726 -3.50469285726 Force two-norm initial, final = 0.0103143 7.19975e-09 Force max component initial, final = 0.00844885 1.23702e-09 Final line search alpha, max atom move = 0.5 6.18512e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51707 | 0.51707 | 0.51707 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 4.23 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.06 Other | | 0.07212 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 597235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597235 -3.5024939 -3.5024939 157.78786 -20.698508 7.9364675 486.12562 -3.5024939 0 597300 -3.5027133 -3.5027133 -4.5421405 -6.0296629 3.1890185 -10.785777 -3.5027133 0 597400 -3.5027135 -3.5027135 0.040843501 0.023910385 0.13694288 -0.038322766 -3.5027135 0 597500 -3.5027135 -3.5027135 2.4976642e-05 -3.2879393e-05 -2.9461835e-05 0.00013727115 -3.5027135 0 597591 -3.5027135 -3.5027135 3.0578863e-09 2.0003161e-07 -2.0357932e-07 1.2721367e-08 -3.5027135 0 Loop time of 0.697044 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50249394672 -3.50271347858 -3.50271347858 Force two-norm initial, final = 0.0434903 4.77912e-10 Force max component initial, final = 0.0358539 1.07387e-10 Final line search alpha, max atom move = 0.5 5.36935e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58069 | 0.58069 | 0.58069 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029416 | 0.029416 | 0.029416 | 0.0 | 4.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.06 Other | | 0.08646 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 597591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597591 -3.5008637 -3.5008637 132.13938 -27.702269 8.8519157 415.26848 -3.5008637 0 597600 -3.5009968 -3.5009968 43.023817 27.509524 58.864934 42.696992 -3.5009968 0 597700 -3.5010266 -3.5010266 0.80814605 -0.56144753 -0.060847429 3.0467331 -3.5010266 0 597800 -3.5010266 -3.5010266 -0.21330671 -0.33011723 -0.11575983 -0.19404306 -3.5010266 0 597900 -3.5010266 -3.5010266 0.00061181716 -0.00016108134 0.0032104338 -0.001213901 -3.5010266 0 598000 -3.5010266 -3.5010266 0.00021456512 0.00042581945 -5.7894826e-05 0.00027577073 -3.5010266 0 598100 -3.5010266 -3.5010266 4.5463758e-07 7.6863004e-07 5.2179746e-08 5.4310295e-07 -3.5010266 0 598175 -3.5010266 -3.5010266 -3.2227646e-08 4.6679837e-09 -6.8474998e-08 -3.2875923e-08 -3.5010266 0 Loop time of 1.02946 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 = -3.50086371505 -3.50102661961 -3.50102661961 Force two-norm initial, final = 0.0371542 5.72511e-12 Force max component initial, final = 0.0306432 5.05479e-12 Final line search alpha, max atom move = 1 5.05479e-12 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86281 | 0.86281 | 0.86281 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043613 | 0.043613 | 0.043613 | 0.0 | 4.24 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.1223 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 598175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598175 -3.4995159 -3.4995159 109.49978 -25.743866 7.4994114 346.74381 -3.4995159 0 598200 -3.4996257 -3.4996257 2.976444 -6.7383585 34.283266 -18.615575 -3.4996257 0 598300 -3.4996304 -3.4996304 0.56547251 0.46375498 -0.29670726 1.5293698 -3.4996304 0 598400 -3.4996304 -3.4996304 -0.00067737348 0.0033588643 0.0004195867 -0.0058105714 -3.4996304 0 598500 -3.4996304 -3.4996304 -7.6511366e-05 -0.00056200341 -0.00042589839 0.00075836771 -3.4996304 0 598600 -3.4996304 -3.4996304 6.5376889e-07 -6.874075e-06 -7.5159972e-06 1.6351379e-05 -3.4996304 0 598700 -3.4996304 -3.4996304 4.35135e-08 3.7797936e-08 3.5898739e-08 5.6843824e-08 -3.4996304 0 598799 -3.4996304 -3.4996304 -1.1105448e-10 3.4844757e-10 -3.5737431e-10 -3.242367e-10 -3.4996304 0 Loop time of 1.03019 on 1 procs for 624 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49951591225 -3.49963036441 -3.49963036441 Force two-norm initial, final = 0.0309326 8.64765e-14 Force max component initial, final = 0.0255977 2.63913e-14 Final line search alpha, max atom move = 1 2.63913e-14 Iterations, force evaluations = 624 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86641 | 0.86641 | 0.86641 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044085 | 0.044085 | 0.044085 | 0.0 | 4.28 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.119 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 598799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598799 -3.498442 -3.498442 85.106068 -25.181921 5.0905211 275.40961 -3.498442 0 598800 -3.4984493 -3.4984493 -102.9623 -81.05121 -79.408636 -148.42706 -3.4984493 0 598900 -3.4985157 -3.4985157 -0.47909458 1.2708557 -2.4447895 -0.26334988 -3.4985157 0 599000 -3.4985158 -3.4985158 -0.14885913 -0.29449742 -0.084590053 -0.06748991 -3.4985158 0 599100 -3.4985158 -3.4985158 -0.0038512199 0.00050580944 -0.0078471068 -0.0042123622 -3.4985158 0 599170 -3.4985158 -3.4985158 -2.5627239e-06 8.1515724e-05 -4.8700623e-05 -4.0503273e-05 -3.4985158 0 Loop time of 0.619852 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49844200748 -3.49851576746 -3.49851576746 Force two-norm initial, final = 0.0245837 1.76244e-08 Force max component initial, final = 0.0203391 6.02197e-09 Final line search alpha, max atom move = 0.5 3.01098e-09 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52118 | 0.52118 | 0.52118 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026717 | 0.026717 | 0.026717 | 0.0 | 4.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.06 Other | | 0.07151 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 599170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599170 -3.4976301 -3.4976301 65.092162 -19.091047 4.7317447 209.63579 -3.4976301 0 599200 -3.4976719 -3.4976719 2.6013403 2.6780324 13.23219 -8.1062014 -3.4976719 0 599300 -3.4976731 -3.4976731 0.096636197 -0.070167282 0.29605813 0.064017741 -3.4976731 0 599400 -3.4976731 -3.4976731 0.013185962 0.0036572081 0.026696858 0.0092038196 -3.4976731 0 599500 -3.4976731 -3.4976731 0.0015062592 -0.00053066302 0.0023764086 0.0026730321 -3.4976731 0 599526 -3.4976731 -3.4976731 -5.0469387e-07 6.4296461e-06 3.4525006e-06 -1.1396228e-05 -3.4976731 0 Loop time of 0.656462 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49763009876 -3.49767311055 -3.49767311055 Force two-norm initial, final = 0.018649 4.55739e-08 Force max component initial, final = 0.0154863 9.1061e-09 Final line search alpha, max atom move = 0.5 4.55305e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54856 | 0.54856 | 0.54856 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028067 | 0.028067 | 0.028067 | 0.0 | 4.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.06 Other | | 0.0793 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 599526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599526 -3.4970705 -3.4970705 44.875743 -14.169362 4.2309072 144.56568 -3.4970705 0 599600 -3.4970912 -3.4970912 0.028112801 0.22545794 -0.049722226 -0.091397308 -3.4970912 0 599700 -3.4970912 -3.4970912 2.0698218e-06 0.00011051065 2.9392998e-05 -0.00013369418 -3.4970912 0 599722 -3.4970912 -3.4970912 -0.00014194217 -0.00022497592 0.00015653937 -0.00035738996 -3.4970912 0 Loop time of 0.350655 on 1 procs for 196 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 = -3.4970704691 -3.49709118721 -3.49709118721 Force two-norm initial, final = 0.0128413 3.65033e-08 Force max component initial, final = 0.0106819 2.64076e-08 Final line search alpha, max atom move = 1 2.64076e-08 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29397 | 0.29397 | 0.29397 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 4.26 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.05 Other | | 0.04153 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 599722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599722 -3.4967545 -3.4967545 25.933069 -5.5421532 1.5992952 81.742065 -3.4967545 0 599800 -3.4967612 -3.4967612 0.043129281 0.085456554 0.059235221 -0.015303931 -3.4967612 0 599900 -3.4967612 -3.4967612 6.0569436e-05 0.0005694314 0.00034004791 -0.000727771 -3.4967612 0 599929 -3.4967612 -3.4967612 4.6934179e-05 4.2343146e-05 -1.1216667e-05 0.00010967606 -3.4967612 0 Loop time of 0.371148 on 1 procs for 207 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49675453971 -3.49676122798 -3.49676122798 Force two-norm initial, final = 0.00722852 2.07435e-08 Force max component initial, final = 0.0060409 8.10531e-09 Final line search alpha, max atom move = 0.5 4.05266e-09 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31126 | 0.31126 | 0.31126 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015634 | 0.015634 | 0.015634 | 0.0 | 4.21 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.06 Other | | 0.04397 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 599929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599929 -3.4966812 -3.4966812 6.0834238 -2.311796 0.84883828 19.713229 -3.4966812 0 600000 -3.4966816 -3.4966816 -0.11517546 -0.11538641 -0.18366585 -0.046474119 -3.4966816 0 600100 -3.4966816 -3.4966816 -0.00017376706 -0.00025748335 -0.00010826456 -0.00015555326 -3.4966816 0 600200 -3.4966816 -3.4966816 -4.7534442e-07 -1.8378324e-07 -5.0196356e-07 -7.4028647e-07 -3.4966816 0 600300 -3.4966816 -3.4966816 -4.9403071e-10 -6.0511628e-10 2.6775644e-10 -1.1447323e-09 -3.4966816 0 600400 -3.4966816 -3.4966816 -2.5401207e-10 -8.3296566e-10 3.1468229e-10 -2.4375283e-10 -3.4966816 0 600402 -3.4966816 -3.4966816 5.5974738e-10 3.72839e-10 6.5532163e-10 6.5108151e-10 -3.4966816 0 Loop time of 0.840612 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49668116147 -3.49668156142 -3.49668156142 Force two-norm initial, final = 0.00175273 9.66983e-14 Force max component initial, final = 0.00145699 4.84352e-14 Final line search alpha, max atom move = 1 4.84352e-14 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70693 | 0.70693 | 0.70693 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035217 | 0.035217 | 0.035217 | 0.0 | 4.19 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.09782 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 600402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600402 -3.4968476 -3.4968476 -11.629616 5.011981 -0.45901913 -39.441809 -3.4968476 0 600500 -3.4968493 -3.4968493 -0.1156164 -0.12999489 -0.052388975 -0.16446535 -3.4968493 0 600600 -3.4968493 -3.4968493 -0.0015706293 0.0014810056 -0.0033248019 -0.0028680917 -3.4968493 0 600644 -3.4968493 -3.4968493 -0.00044625526 -0.00010472607 -0.00049980737 -0.00073423232 -3.4968493 0 Loop time of 0.499687 on 1 procs for 242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49684763566 -3.4968492755 -3.4968492755 Force two-norm initial, final = 0.00351258 1.12666e-07 Force max component initial, final = 0.00291518 5.42677e-08 Final line search alpha, max atom move = 1 5.42677e-08 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41659 | 0.41659 | 0.41659 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 4.18 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.06 Other | | 0.06188 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 600644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600644 -3.4972551 -3.4972551 -30.082816 10.06343 -2.2430879 -98.068791 -3.4972551 0 600700 -3.4972653 -3.4972653 -0.029187229 -0.15829814 0.38460091 -0.31386446 -3.4972653 0 600800 -3.4972653 -3.4972653 -0.0063173825 -0.010304425 -0.0003177555 -0.0083299666 -3.4972653 0 600900 -3.4972653 -3.4972653 -2.0697288e-05 -5.1640742e-05 -4.15109e-05 3.1059777e-05 -3.4972653 0 600998 -3.4972653 -3.4972653 -1.8042152e-09 -7.2638977e-08 7.1421081e-08 -4.194749e-09 -3.4972653 0 Loop time of 0.707113 on 1 procs for 354 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49725511689 -3.49726534469 -3.49726534469 Force two-norm initial, final = 0.00869896 7.94426e-12 Force max component initial, final = 0.00724801 5.36788e-12 Final line search alpha, max atom move = 1 5.36788e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5903 | 0.5903 | 0.5903 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 4.20 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.08665 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 600998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600998 -3.4979102 -3.4979102 -48.331495 13.486412 -3.737237 -154.74366 -3.4979102 0 601000 -3.497915 -3.497915 -83.917902 -142.94001 -125.79153 16.97784 -3.497915 0 601100 -3.4979363 -3.4979363 -0.0073298412 -0.073743594 -0.084623028 0.1363771 -3.4979363 0 601200 -3.4979363 -3.4979363 -0.00010916673 2.39789e-06 0.00081599182 -0.0011458899 -3.4979363 0 601288 -3.4979363 -3.4979363 2.7067945e-06 1.089087e-07 -5.2516856e-06 1.326316e-05 -3.4979363 0 Loop time of 0.552183 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49791023125 -3.49793629916 -3.49793629916 Force two-norm initial, final = 0.0137345 1.23343e-09 Force max component initial, final = 0.0114354 9.80128e-10 Final line search alpha, max atom move = 1 9.80128e-10 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46256 | 0.46256 | 0.46256 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 4.21 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.06 Other | | 0.06601 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 601288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601288 -3.4988216 -3.4988216 -65.306222 17.664933 -3.1124296 -210.47117 -3.4988216 0 601300 -3.4988647 -3.4988647 8.2662838 -9.2105373 35.397802 -1.3884134 -3.4988647 0 601400 -3.4988708 -3.4988708 0.15231669 1.1508586 -0.29982444 -0.39408411 -3.4988708 0 601500 -3.4988708 -3.4988708 0.0011053171 0.0015568436 0.00051621121 0.0012428963 -3.4988708 0 601600 -3.4988708 -3.4988708 9.7495996e-07 2.7937505e-06 -2.9518093e-06 3.0829386e-06 -3.4988708 0 601643 -3.4988708 -3.4988708 1.2416797e-09 1.0401142e-07 -4.2312474e-08 -5.7973911e-08 -3.4988708 0 Loop time of 0.685815 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49882156418 -3.49887075973 -3.49887075973 Force two-norm initial, final = 0.0186941 1.83317e-11 Force max component initial, final = 0.0155506 7.68273e-12 Final line search alpha, max atom move = 0.5 3.84137e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57361 | 0.57361 | 0.57361 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 4.19 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.08296 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 601643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601643 -3.499999 -3.499999 -84.491368 19.780175 -7.0751733 -266.17911 -3.499999 0 601700 -3.5000789 -3.5000789 0.314266 -0.54668958 0.81462355 0.67486404 -3.5000789 0 601800 -3.500079 -3.500079 -0.060013934 -0.091495851 -0.13111525 0.042569299 -3.500079 0 601900 -3.500079 -3.500079 -6.1659662e-05 -0.0036263095 -0.00044115874 0.0038824892 -3.500079 0 601936 -3.500079 -3.500079 -0.00056796183 0.00017312717 -9.654186e-05 -0.0017804708 -3.500079 0 Loop time of 0.536654 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49999895133 -3.50007901971 -3.50007901971 Force two-norm initial, final = 0.0236494 1.98435e-07 Force max component initial, final = 0.0196616 1.31516e-07 Final line search alpha, max atom move = 1 1.31516e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45021 | 0.45021 | 0.45021 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 4.18 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.06 Other | | 0.06363 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 601936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601936 -3.5014554 -3.5014554 -100.10342 22.918793 -6.2828628 -316.9462 -3.5014554 0 602000 -3.5015724 -3.5015724 -0.038717037 5.4390231 -1.2624196 -4.2927547 -3.5015724 0 602100 -3.5015725 -3.5015725 0.084288472 0.11941885 0.046521541 0.08692503 -3.5015725 0 602200 -3.5015725 -3.5015725 0.00014755076 2.5179011e-05 5.9567088e-05 0.00035790617 -3.5015725 0 602292 -3.5015725 -3.5015725 -7.1313223e-08 -1.8972427e-08 -1.5120645e-07 -4.3760794e-08 -3.5015725 0 Loop time of 0.595667 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50145539362 -3.50157245449 -3.50157245449 Force two-norm initial, final = 0.0282679 4.23177e-10 Force max component initial, final = 0.0234038 1.1115e-10 Final line search alpha, max atom move = 0.5 5.55752e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50262 | 0.50262 | 0.50262 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02516 | 0.02516 | 0.02516 | 0.0 | 4.22 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.06 Other | | 0.06748 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 602292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602292 -3.5031969 -3.5031969 -118.29178 20.553929 -6.8450259 -368.58424 -3.5031969 0 602300 -3.5033279 -3.5033279 -49.597605 -62.256585 -23.901282 -62.63495 -3.5033279 0 602400 -3.5033579 -3.5033579 0.22718178 0.36736223 0.9010446 -0.58686149 -3.5033579 0 602500 -3.5033579 -3.5033579 0.010551366 0.014122802 0.0078843229 0.0096469738 -3.5033579 0 602552 -3.5033579 -3.5033579 7.3304788e-06 0.0001735984 -0.00015108784 -5.1911978e-07 -3.5033579 0 Loop time of 0.538142 on 1 procs for 260 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50319694619 -3.50335790269 -3.50335790269 Force two-norm initial, final = 0.0328879 4.91807e-08 Force max component initial, final = 0.0272062 1.28072e-08 Final line search alpha, max atom move = 0.5 6.40359e-09 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44882 | 0.44882 | 0.44882 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 4.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.05 Other | | 0.06653 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 602552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602552 -3.5052229 -3.5052229 -133.83962 17.807087 -5.9908406 -413.33511 -3.5052229 0 602600 -3.5054285 -3.5054285 0.42724095 6.002606 2.5708616 -7.2917448 -3.5054285 0 602700 -3.5054312 -3.5054312 1.1713924 1.5642539 1.1192417 0.83068167 -3.5054312 0 602800 -3.5054312 -3.5054312 -0.0019324919 -0.00076823994 -0.0019780549 -0.0030511807 -3.5054312 0 602868 -3.5054312 -3.5054312 -0.00065245442 -0.00012894785 -0.0029608607 0.0011324453 -3.5054312 0 Loop time of 0.605874 on 1 procs for 316 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50522293197 -3.50543124244 -3.50543124244 Force two-norm initial, final = 0.0369819 2.41406e-07 Force max component initial, final = 0.0304955 2.1835e-07 Final line search alpha, max atom move = 1 2.1835e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50705 | 0.50705 | 0.50705 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 4.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.05 Other | | 0.07317 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 602868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602868 -3.5075118 -3.5075118 -148.58918 11.289357 -5.7765266 -451.28036 -3.5075118 0 602900 -3.5077548 -3.5077548 6.298259 -25.134316 50.357104 -6.3280109 -3.5077548 0 603000 -3.5077633 -3.5077633 -1.34828 -0.99098425 -1.0745825 -1.9792732 -3.5077633 0 603100 -3.5077633 -3.5077633 -0.16824593 -0.24863164 -0.21228402 -0.043822127 -3.5077633 0 603200 -3.5077633 -3.5077633 -0.00045876886 -0.016209098 -0.0078176869 0.022650478 -3.5077633 0 603300 -3.5077633 -3.5077633 7.2898141e-05 0.0015134746 -0.00082894306 -0.00046583713 -3.5077633 0 603400 -3.5077633 -3.5077633 1.1815747e-07 1.5720163e-05 -1.1195431e-05 -4.1702598e-06 -3.5077633 0 603500 -3.5077633 -3.5077633 1.9480396e-07 7.0121307e-07 -1.657187e-08 -1.0022931e-07 -3.5077633 0 603564 -3.5077633 -3.5077633 -1.9391253e-07 -6.1698333e-08 -2.3679519e-07 -2.8324406e-07 -3.5077633 0 Loop time of 1.16864 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50751180095 -3.50776328883 -3.50776328883 Force two-norm initial, final = 0.0404593 2.79706e-11 Force max component initial, final = 0.033278 2.08875e-11 Final line search alpha, max atom move = 1 2.08875e-11 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9866 | 0.9866 | 0.9866 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048797 | 0.048797 | 0.048797 | 0.0 | 4.18 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.06 Other | | 0.1324 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 603564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603564 -3.5099974 -3.5099974 -155.90333 2.3082009 -1.2886158 -468.72959 -3.5099974 0 603600 -3.5102696 -3.5102696 -50.752011 -16.985482 -65.277301 -69.993251 -3.5102696 0 603700 -3.5102759 -3.5102759 0.29170442 -0.15651734 0.31521769 0.71641289 -3.5102759 0 603800 -3.5102759 -3.5102759 -0.0015583204 0.0014585751 -0.0034406123 -0.0026929239 -3.5102759 0 603850 -3.5102759 -3.5102759 8.6648048e-05 0.00031132345 0.00038599318 -0.00043737248 -3.5102759 0 Loop time of 0.494754 on 1 procs for 286 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 = -3.5099974091 -3.51027587525 -3.51027587525 Force two-norm initial, final = 0.0422549 5.47471e-08 Force max component initial, final = 0.0345456 3.22366e-08 Final line search alpha, max atom move = 1 3.22366e-08 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41636 | 0.41636 | 0.41636 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020847 | 0.020847 | 0.020847 | 0.0 | 4.21 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.06 Other | | 0.05719 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 603850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603850 -3.512544 -3.512544 -156.73872 -13.028398 5.6141278 -462.8019 -3.512544 0 603900 -3.5128183 -3.5128183 14.791928 5.2563511 14.916251 24.203181 -3.5128183 0 604000 -3.5128203 -3.5128203 -0.038817444 -0.26424474 0.25115099 -0.10335858 -3.5128203 0 604100 -3.5128203 -3.5128203 0.0025259769 -0.0011777095 0.019581799 -0.010826159 -3.5128203 0 604200 -3.5128203 -3.5128203 -2.3054492e-05 2.228451e-05 0.00011541244 -0.00020686043 -3.5128203 0 604205 -3.5128203 -3.5128203 -5.2723762e-07 -1.2127359e-05 8.2969359e-06 2.2487099e-06 -3.5128203 0 Loop time of 0.616936 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51254400823 -3.51282033901 -3.51282033901 Force two-norm initial, final = 0.0419195 4.28638e-09 Force max component initial, final = 0.0340898 9.80294e-10 Final line search alpha, max atom move = 0.5 4.90147e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51874 | 0.51874 | 0.51874 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 4.21 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.05 Other | | 0.0718 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 604205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604205 -3.5149287 -3.5149287 -145.27301 -32.772459 15.433367 -418.47993 -3.5149287 0 604300 -3.5151568 -3.5151568 -0.68626243 -1.028968 -0.49584203 -0.53397727 -3.5151568 0 604400 -3.5151569 -3.5151569 -0.0082322465 -0.0016120586 -0.010077775 -0.013006906 -3.5151569 0 604500 -3.5151569 -3.5151569 -6.3078075e-05 -0.00019762823 -0.00014873861 0.00015713261 -3.5151569 0 604561 -3.5151569 -3.5151569 6.3513515e-08 -1.4641152e-07 6.3872631e-08 2.7307944e-07 -3.5151569 0 Loop time of 0.717553 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51492871484 -3.51515686322 -3.51515686322 Force two-norm initial, final = 0.0381601 7.68886e-10 Force max component initial, final = 0.0308084 1.9994e-10 Final line search alpha, max atom move = 0.5 9.99702e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59904 | 0.59904 | 0.59904 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 4.22 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.06 Other | | 0.08775 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 604561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604561 -3.5168331 -3.5168331 -114.05865 -51.927859 32.892052 -323.14013 -3.5168331 0 604600 -3.5169652 -3.5169652 -0.1057345 -0.59685515 1.8836375 -1.6039858 -3.5169652 0 604700 -3.5169676 -3.5169676 -0.060672655 -0.091508615 -0.052357943 -0.038151406 -3.5169676 0 604787 -3.5169676 -3.5169676 -0.0016978474 0.0064111184 -0.0012658575 -0.010238803 -3.5169676 0 Loop time of 0.416834 on 1 procs for 226 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51683307645 -3.516967628 -3.516967628 Force two-norm initial, final = 0.029882 8.97922e-07 Force max component initial, final = 0.0237781 7.5348e-07 Final line search alpha, max atom move = 1 7.5348e-07 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.349 | 0.349 | 0.349 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 4.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.05 Other | | 0.04982 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 604787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604787 -3.5179165 -3.5179165 -65.247153 -71.33439 54.912476 -179.31955 -3.5179165 0 604800 -3.5179522 -3.5179522 4.6948251 6.980823 -6.2744022 13.378054 -3.5179522 0 604900 -3.5179569 -3.5179569 -0.49220261 -0.92696206 -0.37221509 -0.17743068 -3.5179569 0 605000 -3.5179569 -3.5179569 -0.013903398 -0.011173489 -0.019616317 -0.010920388 -3.5179569 0 605100 -3.5179569 -3.5179569 -0.00014920488 -0.00017816155 -9.7426192e-05 -0.0001720269 -3.5179569 0 605142 -3.5179569 -3.5179569 -1.1183401e-07 7.9666292e-07 -2.3008468e-06 1.1686819e-06 -3.5179569 0 Loop time of 0.666216 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51791653874 -3.51795692118 -3.51795692118 Force two-norm initial, final = 0.0177055 2.29401e-09 Force max component initial, final = 0.0131905 4.83374e-10 Final line search alpha, max atom move = 0.5 2.41687e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55836 | 0.55836 | 0.55836 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 4.18 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.06 Other | | 0.07956 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 605142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605142 -3.5180121 -3.5180121 -4.679482 -83.448165 75.446842 -6.0371237 -3.5180121 0 605200 -3.518013 -3.518013 0.013634341 0.16042763 -0.052108245 -0.067416356 -3.518013 0 605300 -3.518013 -3.518013 8.4345108e-05 -1.1051363e-05 7.9781259e-05 0.00018430543 -3.518013 0 605400 -3.518013 -3.518013 -8.9894749e-09 -1.3687791e-08 -3.5283219e-09 -9.7523113e-09 -3.518013 0 605457 -3.518013 -3.518013 5.8763131e-10 3.1852277e-10 1.6014751e-10 1.2842237e-09 -3.518013 0 Loop time of 0.5777 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 = -3.51801205252 -3.51801303979 -3.51801303979 Force two-norm initial, final = 0.00829529 1.24063e-13 Force max component initial, final = 0.00613719 9.44474e-14 Final line search alpha, max atom move = 1 9.44474e-14 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48499 | 0.48499 | 0.48499 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 4.19 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.05 Other | | 0.06808 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 605457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605457 -3.5172392 -3.5172392 48.433206 -89.952498 88.429402 146.82271 -3.5172392 0 605500 -3.5172654 -3.5172654 2.4466927 -2.6919862 14.212367 -4.1803025 -3.5172654 0 605600 -3.5172656 -3.5172656 -0.025947215 -0.023781833 -0.014851274 -0.039208539 -3.5172656 0 605700 -3.5172656 -3.5172656 -5.6678346e-05 -5.8046725e-05 -0.0001601481 4.8159786e-05 -3.5172656 0 605800 -3.5172656 -3.5172656 1.2060331e-06 3.3224586e-07 9.4923821e-07 2.3366151e-06 -3.5172656 0 605820 -3.5172656 -3.5172656 -4.9017458e-08 -2.8946613e-08 -4.9864564e-08 -6.8241197e-08 -3.5172656 0 Loop time of 0.693514 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51723915643 -3.51726555454 -3.51726555454 Force two-norm initial, final = 0.0164188 7.36936e-11 Force max component initial, final = 0.0107979 1.6103e-11 Final line search alpha, max atom move = 0.5 8.05149e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58112 | 0.58112 | 0.58112 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 4.14 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.06 Other | | 0.08316 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 605820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605820 -3.5159272 -3.5159272 87.544639 -83.019131 92.678717 252.97433 -3.5159272 0 605900 -3.5160005 -3.5160005 1.513394 1.1506838 1.1233787 2.2661194 -3.5160005 0 606000 -3.5160005 -3.5160005 0.0016367288 -0.029882539 0.0092374784 0.025555247 -3.5160005 0 606100 -3.5160005 -3.5160005 -0.0056245073 -0.0096703443 0.005282003 -0.012485181 -3.5160005 0 606174 -3.5160005 -3.5160005 2.5377129e-06 6.8057267e-05 8.9267422e-06 -6.937087e-05 -3.5160005 0 Loop time of 0.697423 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51592722033 -3.51600051192 -3.51600051192 Force two-norm initial, final = 0.0250403 1.23169e-07 Force max component initial, final = 0.0186072 2.12443e-08 Final line search alpha, max atom move = 0.5 1.06222e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58349 | 0.58349 | 0.58349 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 4.15 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.06 Other | | 0.08448 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 606174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606174 -3.5144166 -3.5144166 106.36015 -75.60808 88.917446 305.77108 -3.5144166 0 606200 -3.5145142 -3.5145142 -2.2006564 8.1430531 -11.830028 -2.9149941 -3.5145142 0 606300 -3.5145176 -3.5145176 -0.0049324512 -0.26011974 0.29465744 -0.049335051 -3.5145176 0 606400 -3.5145176 -3.5145176 -0.026884674 0.013418223 -0.046062121 -0.048010124 -3.5145176 0 606500 -3.5145176 -3.5145176 -0.00083207634 -0.0029327832 0.0029276907 -0.0024911364 -3.5145176 0 606565 -3.5145176 -3.5145176 -1.9877907e-05 1.4686293e-05 -5.4442836e-05 -1.9877178e-05 -3.5145176 0 Loop time of 0.735402 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51441657263 -3.51451756767 -3.51451756767 Force two-norm initial, final = 0.0292775 8.91252e-09 Force max component initial, final = 0.022496 4.0062e-09 Final line search alpha, max atom move = 0.5 2.0031e-09 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61624 | 0.61624 | 0.61624 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030887 | 0.030887 | 0.030887 | 0.0 | 4.20 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.08774 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 606565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606565 -3.5129388 -3.5129388 108.79667 -63.483618 77.659396 312.21423 -3.5129388 0 606600 -3.5130387 -3.5130387 5.05636 6.2456495 17.578645 -8.6552147 -3.5130387 0 606700 -3.5130405 -3.5130405 -0.075146806 0.24656532 -0.55554589 0.083540154 -3.5130405 0 606800 -3.5130405 -3.5130405 0.0030340538 0.0039898813 0.0040399167 0.0010723634 -3.5130405 0 606900 -3.5130405 -3.5130405 -0.00025800718 -8.6271704e-05 -0.00029962683 -0.00038812302 -3.5130405 0 606924 -3.5130405 -3.5130405 -0.00011331069 -0.00024153598 2.242331e-05 -0.00012081941 -3.5130405 0 Loop time of 0.636077 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51293880487 -3.51304050654 -3.51304050654 Force two-norm initial, final = 0.029331 2.01333e-08 Force max component initial, final = 0.0229767 1.77829e-08 Final line search alpha, max atom move = 1 1.77829e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53491 | 0.53491 | 0.53491 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026805 | 0.026805 | 0.026805 | 0.0 | 4.21 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.06 Other | | 0.07382 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 606924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606924 -3.5116297 -3.5116297 96.161222 -53.863293 64.554538 277.79242 -3.5116297 0 607000 -3.5117116 -3.5117116 0.6933271 4.7524277 -1.2206094 -1.451837 -3.5117116 0 607100 -3.5117117 -3.5117117 -0.068525649 0.0061352717 0.043504674 -0.25521689 -3.5117117 0 607200 -3.5117117 -3.5117117 -0.0017815046 -0.001202357 -0.0039540421 -0.00018811465 -3.5117117 0 607262 -3.5117117 -3.5117117 0.00013345684 0.00020357059 -9.2931495e-05 0.00028973143 -3.5117117 0 Loop time of 0.686626 on 1 procs for 338 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51162970707 -3.51171166035 -3.51171166035 Force two-norm initial, final = 0.0260793 3.99205e-08 Force max component initial, final = 0.0204498 2.13279e-08 Final line search alpha, max atom move = 1 2.13279e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57351 | 0.57351 | 0.57351 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 4.16 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.06 Other | | 0.0841 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 607262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607262 -3.5105533 -3.5105533 81.135421 -40.899743 51.686654 232.61935 -3.5105533 0 607300 -3.5106096 -3.5106096 1.6016165 5.4102787 -6.7368927 6.1314635 -3.5106096 0 607400 -3.5106103 -3.5106103 0.059517576 0.074335108 0.033231534 0.070986085 -3.5106103 0 607500 -3.5106103 -3.5106103 -0.0002655089 0.00031438173 0.0013566402 -0.0024675487 -3.5106103 0 607600 -3.5106103 -3.5106103 -1.0918511e-05 -1.0961678e-05 -1.4364429e-05 -7.4294258e-06 -3.5106103 0 607700 -3.5106103 -3.5106103 1.1981995e-07 1.8801725e-07 1.3688877e-07 3.4553821e-08 -3.5106103 0 607800 -3.5106103 -3.5106103 4.7332861e-09 4.2145764e-09 5.5680641e-09 4.4172179e-09 -3.5106103 0 607840 -3.5106103 -3.5106103 3.6432283e-10 1.7643596e-09 -5.6228465e-10 -1.0910649e-10 -3.5106103 0 Loop time of 1.01308 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51055334961 -3.51061032412 -3.51061032412 Force two-norm initial, final = 0.0216638 2.10699e-13 Force max component initial, final = 0.0171291 1.29959e-13 Final line search alpha, max atom move = 1 1.29959e-13 Iterations, force evaluations = 578 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85196 | 0.85196 | 0.85196 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 4.21 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.06 Other | | 0.1177 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 607840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607840 -3.5097467 -3.5097467 61.628985 -30.011705 38.219539 176.67912 -3.5097467 0 607900 -3.5097796 -3.5097796 0.18886305 -1.3568905 0.80864575 1.1148339 -3.5097796 0 608000 -3.5097796 -3.5097796 0.011789123 0.01819666 0.0091649733 0.0080057353 -3.5097796 0 608023 -3.5097796 -3.5097796 -0.0013937646 -0.0012525606 -0.0013764953 -0.001552238 -3.5097796 0 Loop time of 0.309076 on 1 procs for 183 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 = -3.50974674152 -3.50977961577 -3.50977961577 Force two-norm initial, final = 0.0163663 1.89121e-07 Force max component initial, final = 0.013013 1.14326e-07 Final line search alpha, max atom move = 1 1.14326e-07 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26064 | 0.26064 | 0.26064 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012997 | 0.012997 | 0.012997 | 0.0 | 4.21 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.06 Other | | 0.0352 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 608023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608023 -3.5092249 -3.5092249 38.01214 -22.249764 23.247535 113.03865 -3.5092249 0 608100 -3.5092387 -3.5092387 0.13889373 0.16672965 -0.22572026 0.47567179 -3.5092387 0 608200 -3.5092387 -3.5092387 0.0011577232 0.0016822542 0.00022365396 0.0015672613 -3.5092387 0 608217 -3.5092387 -3.5092387 0.00017551988 0.00022994425 -0.00012773561 0.000424351 -3.5092387 0 Loop time of 0.330762 on 1 procs for 194 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50922493925 -3.50923874787 -3.50923874787 Force two-norm initial, final = 0.0105151 7.92225e-08 Force max component initial, final = 0.00832726 3.12604e-08 Final line search alpha, max atom move = 0.5 1.56302e-08 Iterations, force evaluations = 194 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27896 | 0.27896 | 0.27896 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 4.19 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.06 Other | | 0.03768 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 608217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608217 -3.5089937 -3.5089937 17.917777 -8.1551636 10.535052 51.373442 -3.5089937 0 608300 -3.5089965 -3.5089965 -0.078676789 -0.098597692 -0.14932618 0.0118935 -3.5089965 0 608400 -3.5089965 -3.5089965 -0.00016028638 -0.00025247221 0.00077403551 -0.0010024225 -3.5089965 0 608500 -3.5089965 -3.5089965 -1.2239544e-05 -1.37474e-05 -1.0666147e-05 -1.2305085e-05 -3.5089965 0 608580 -3.5089965 -3.5089965 1.247091e-08 1.3509327e-08 9.8670384e-09 1.4036364e-08 -3.5089965 0 Loop time of 0.615367 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50899365021 -3.508996512 -3.508996512 Force two-norm initial, final = 0.00474182 1.17134e-11 Force max component initial, final = 0.003785 2.77015e-12 Final line search alpha, max atom move = 0.5 1.38508e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51863 | 0.51863 | 0.51863 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 4.24 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.0702 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 608580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608580 -3.5090528 -3.5090528 -3.8258051 1.9004142 -2.215399 -11.162431 -3.5090528 0 608600 -3.5090529 -3.5090529 -0.46462688 -0.32898021 -0.16553921 -0.89936123 -3.5090529 0 608700 -3.5090529 -3.5090529 0.00021486937 -0.0013487671 0.0032154128 -0.0012220376 -3.5090529 0 608770 -3.5090529 -3.5090529 7.417086e-06 9.6369445e-06 1.2964991e-05 -3.5067713e-07 -3.5090529 0 Loop time of 0.323705 on 1 procs for 190 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50905279615 -3.50905293034 -3.50905293034 Force two-norm initial, final = 0.0010245 2.1952e-09 Force max component initial, final = 0.000822451 9.55253e-10 Final line search alpha, max atom move = 0.5 4.77627e-10 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2722 | 0.2722 | 0.2722 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 4.26 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.06 Other | | 0.03748 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 608770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608770 -3.5094035 -3.5094035 -25.408211 11.936735 -14.999299 -73.16207 -3.5094035 0 608800 -3.5094092 -3.5094092 0.25800121 7.1536735 -3.7153131 -2.6643568 -3.5094092 0 608900 -3.5094093 -3.5094093 -0.0022997366 0.0026298718 -0.0034153836 -0.0061136978 -3.5094093 0 608945 -3.5094093 -3.5094093 5.2480209e-05 -3.9084088e-05 5.6745016e-05 0.0001397797 -3.5094093 0 Loop time of 0.29152 on 1 procs for 175 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50940351778 -3.50940933933 -3.50940933933 Force two-norm initial, final = 0.00670866 1.51766e-08 Force max component initial, final = 0.00539053 1.02989e-08 Final line search alpha, max atom move = 0.5 5.14947e-09 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.245 | 0.245 | 0.245 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 4.35 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.06 Other | | 0.03362 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 608945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608945 -3.5100438 -3.5100438 -42.211183 24.548213 -24.289667 -126.8921 -3.5100438 0 609000 -3.5100626 -3.5100626 2.0065935 0.99255111 1.9359045 3.0913249 -3.5100626 0 609100 -3.5100626 -3.5100626 -0.043928633 -0.035983619 -0.050902623 -0.044899657 -3.5100626 0 609200 -3.5100626 -3.5100626 0.00067610853 5.4273461e-05 0.0010090915 0.00096496065 -3.5100626 0 609300 -3.5100626 -3.5100626 3.6385277e-08 4.237481e-08 4.0956751e-08 2.5824268e-08 -3.5100626 0 609397 -3.5100626 -3.5100626 -1.7180085e-07 -8.5939188e-08 5.1616e-08 -4.8107936e-07 -3.5100626 0 Loop time of 0.865002 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 = -3.51004380173 -3.51006258816 -3.51006258816 Force two-norm initial, final = 0.0117956 3.87744e-11 Force max component initial, final = 0.00934857 3.54433e-11 Final line search alpha, max atom move = 1 3.54433e-11 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72177 | 0.72177 | 0.72177 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 4.23 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.05 Other | | 0.106 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 609397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609397 -3.5109616 -3.5109616 -62.870392 32.016612 -38.711411 -181.91638 -3.5109616 0 609400 -3.5109857 -3.5109857 -25.513902 -170.31916 14.892397 78.885054 -3.5109857 0 609500 -3.5110003 -3.5110003 0.061053408 0.46585752 -0.96794589 0.68524859 -3.5110003 0 609600 -3.5110003 -3.5110003 -0.0064368031 -0.0038620366 -0.0021964901 -0.013251883 -3.5110003 0 609697 -3.5110003 -3.5110003 0.00014249214 0.00030033073 5.9943786e-05 6.7201913e-05 -3.5110003 0 Loop time of 0.51626 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51096164597 -3.51100033074 -3.51100033074 Force two-norm initial, final = 0.0168676 2.34763e-08 Force max component initial, final = 0.0134005 2.21178e-08 Final line search alpha, max atom move = 1 2.21178e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43362 | 0.43362 | 0.43362 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 4.27 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.06 Other | | 0.06021 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 609697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609697 -3.5121334 -3.5121334 -79.171666 41.711477 -51.123493 -228.10298 -3.5121334 0 609700 -3.512171 -3.512171 -43.098349 -234.41488 8.423046 96.696788 -3.512171 0 609800 -3.5121953 -3.5121953 -0.36673647 0.57087206 -0.63759066 -1.0334908 -3.5121953 0 609900 -3.5121953 -3.5121953 0.0063070122 -0.070039607 0.022498028 0.066462615 -3.5121953 0 610000 -3.5121953 -3.5121953 0.0027459048 0.003701181 0.0008852775 0.003651256 -3.5121953 0 610053 -3.5121953 -3.5121953 2.4965345e-07 8.0569724e-07 2.9035972e-07 -3.4709661e-07 -3.5121953 0 Loop time of 0.661952 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51213335479 -3.5121952866 -3.5121952866 Force two-norm initial, final = 0.0212211 7.02723e-09 Force max component initial, final = 0.0167993 1.54086e-09 Final line search alpha, max atom move = 0.5 7.7043e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55369 | 0.55369 | 0.55369 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027949 | 0.027949 | 0.027949 | 0.0 | 4.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.06 Other | | 0.07981 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 610053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610053 -3.5135116 -3.5135116 -90.741686 49.533333 -62.322504 -259.43589 -3.5135116 0 610100 -3.5135947 -3.5135947 -6.5928859 -8.2087669 -10.258273 -1.3116174 -3.5135947 0 610200 -3.5135953 -3.5135953 0.056091423 0.18667283 0.067297419 -0.085695984 -3.5135953 0 610300 -3.5135953 -3.5135953 0.0014692723 0.0030515359 0.0041253213 -0.0027690403 -3.5135953 0 610400 -3.5135953 -3.5135953 0.00012321526 0.00013655588 0.00024783417 -1.4744255e-05 -3.5135953 0 610465 -3.5135953 -3.5135953 -1.716547e-05 -1.808895e-05 -1.2483845e-05 -2.0923614e-05 -3.5135953 0 Loop time of 0.833822 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51351159028 -3.51359534661 -3.51359534661 Force two-norm initial, final = 0.0243507 2.56814e-09 Force max component initial, final = 0.0191021 1.54065e-09 Final line search alpha, max atom move = 1 1.54065e-09 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6937 | 0.6937 | 0.6937 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 4.25 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.06 Other | | 0.1041 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 610465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610465 -3.5150064 -3.5150064 -96.19139 60.217764 -71.859805 -276.93213 -3.5150064 0 610500 -3.5150997 -3.5150997 3.0882318 29.064281 1.8835365 -21.683122 -3.5150997 0 610600 -3.515102 -3.515102 0.25857744 -1.2067229 2.0510134 -0.068558207 -3.515102 0 610700 -3.515102 -3.515102 0.032552904 0.0093466441 -0.015408246 0.10372031 -3.515102 0 610800 -3.515102 -3.515102 0.0017550776 0.003461553 0.0025812627 -0.0007775828 -3.515102 0 610820 -3.515102 -3.515102 -5.8969106e-06 0.00026604739 -0.00054203975 0.00025830164 -3.515102 0 Loop time of 0.634604 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51500638535 -3.51510198993 -3.51510198993 Force two-norm initial, final = 0.0261494 1.14366e-07 Force max component initial, final = 0.0203843 3.98892e-08 Final line search alpha, max atom move = 0.5 1.99446e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53232 | 0.53232 | 0.53232 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 4.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.06 Other | | 0.07499 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 610820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610820 -3.5164553 -3.5164553 -89.217256 70.706968 -79.461002 -258.89774 -3.5164553 0 610900 -3.5165422 -3.5165422 -0.88770291 -5.0018943 0.40207207 1.9367135 -3.5165422 0 611000 -3.5165423 -3.5165423 0.078840481 0.28178001 -0.096220177 0.050961605 -3.5165423 0 611100 -3.5165423 -3.5165423 0.01681455 -0.025322392 0.064229708 0.011536335 -3.5165423 0 611175 -3.5165423 -3.5165423 -5.230738e-06 0.00030450325 -4.9907384e-05 -0.00027028808 -3.5165423 0 Loop time of 0.723555 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51645532171 -3.51654229429 -3.51654229429 Force two-norm initial, final = 0.0250194 1.48241e-07 Force max component initial, final = 0.019051 2.9374e-08 Final line search alpha, max atom move = 0.5 1.4687e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60225 | 0.60225 | 0.60225 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030735 | 0.030735 | 0.030735 | 0.0 | 4.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.06 Other | | 0.09004 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 611175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611175 -3.5176085 -3.5176085 -71.101701 76.469988 -84.241105 -205.53398 -3.5176085 0 611200 -3.5176599 -3.5176599 -9.1943996 -5.7655184 -9.8434991 -11.974181 -3.5176599 0 611300 -3.5176625 -3.5176625 1.7980052 1.5410317 1.7696385 2.0833454 -3.5176625 0 611400 -3.5176625 -3.5176625 -0.019162461 -0.025288117 -0.092567013 0.060367747 -3.5176625 0 611500 -3.5176625 -3.5176625 -0.00050522803 -0.00035351913 -0.00016923982 -0.00099292513 -3.5176625 0 611531 -3.5176625 -3.5176625 -7.4222216e-07 1.7628562e-05 -2.5352492e-05 5.4972637e-06 -3.5176625 0 Loop time of 0.612141 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51760851699 -3.51766248023 -3.51766248023 Force two-norm initial, final = 0.0206037 4.29557e-08 Force max component initial, final = 0.01512 1.08128e-08 Final line search alpha, max atom move = 0.5 5.40642e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51382 | 0.51382 | 0.51382 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 4.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.06 Other | | 0.07179 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 611531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611531 -3.5181407 -3.5181407 -30.733867 82.274193 -80.96935 -93.506443 -3.5181407 0 611600 -3.5181526 -3.5181526 2.2115531 0.038919692 3.3124047 3.2833349 -3.5181526 0 611700 -3.5181526 -3.5181526 -0.14214771 -0.087795744 -0.2365042 -0.1021432 -3.5181526 0 611800 -3.5181526 -3.5181526 -2.4770777e-05 0.00022128466 -0.00042601351 0.00013041652 -3.5181526 0 611900 -3.5181526 -3.5181526 1.5450663e-05 2.8117184e-05 -1.6572518e-07 1.8400529e-05 -3.5181526 0 612000 -3.5181526 -3.5181526 -3.9182069e-07 -4.9991271e-07 -7.7717994e-07 1.0163058e-07 -3.5181526 0 612100 -3.5181526 -3.5181526 -1.5817318e-08 -3.7977131e-08 -8.4729832e-08 7.5255007e-08 -3.5181526 0 612139 -3.5181526 -3.5181526 -1.8960975e-08 -5.8630133e-08 4.2515132e-10 1.3220576e-09 -3.5181526 0 Loop time of 1.15186 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51814070089 -3.51815260456 -3.51815260456 Force two-norm initial, final = 0.0120752 4.38215e-12 Force max component initial, final = 0.00687733 4.31098e-12 Final line search alpha, max atom move = 1 4.31098e-12 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96034 | 0.96034 | 0.96034 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049221 | 0.049221 | 0.049221 | 0.0 | 4.27 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.1414 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 612139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612139 -3.5177563 -3.5177563 27.587982 81.560155 -69.664004 70.867795 -3.5177563 0 612200 -3.5177629 -3.5177629 -0.10268415 0.13487207 -0.026593098 -0.4163314 -3.5177629 0 612300 -3.5177629 -3.5177629 -0.001081672 -0.00060274411 0.00099290259 -0.0036351743 -3.5177629 0 612339 -3.5177629 -3.5177629 0.0002362145 0.0011876745 0.00071302834 -0.0011920593 -3.5177629 0 Loop time of 0.351338 on 1 procs for 200 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5177563133 -3.51776292307 -3.51776292307 Force two-norm initial, final = 0.0102277 1.46008e-07 Force max component initial, final = 0.00599816 8.76663e-08 Final line search alpha, max atom move = 1 8.76663e-08 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29413 | 0.29413 | 0.29413 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 4.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.06 Other | | 0.0419 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 612339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612339 -3.5163721 -3.5163721 93.523073 72.312366 -51.610216 259.86707 -3.5163721 0 612400 -3.5164474 -3.5164474 -0.3715048 -0.42762138 -0.59077142 -0.096121614 -3.5164474 0 612500 -3.5164474 -3.5164474 -0.0020921498 -0.0062946966 -0.018460584 0.018478832 -3.5164474 0 612600 -3.5164474 -3.5164474 -1.2086903e-05 1.5913354e-05 0.00028304682 -0.00033522088 -3.5164474 0 612695 -3.5164474 -3.5164474 -1.2131008e-07 -4.7452715e-07 -1.3592298e-09 1.1195614e-07 -3.5164474 0 Loop time of 0.590466 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51637205379 -3.51644743148 -3.51644743148 Force two-norm initial, final = 0.0247403 6.32743e-10 Force max component initial, final = 0.0191128 1.51586e-10 Final line search alpha, max atom move = 0.5 7.5793e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49566 | 0.49566 | 0.49566 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 4.30 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.06 Other | | 0.06901 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 612695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612695 -3.5142107 -3.5142107 151.61354 56.817429 -30.962577 428.98577 -3.5142107 0 612700 -3.514349 -3.514349 -39.446694 5.0920133 -27.532685 -95.899412 -3.514349 0 612800 -3.5144029 -3.5144029 -1.1560241 -1.5799823 0.37902337 -2.2671134 -3.5144029 0 612900 -3.5144029 -3.5144029 -0.00048497804 0.0017744298 -0.0039857036 0.00075633966 -3.5144029 0 612904 -3.5144029 -3.5144029 0.00025828079 -0.00091687352 0.0001192698 0.0015724461 -3.5144029 0 Loop time of 0.373664 on 1 procs for 209 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51421065797 -3.51440292979 -3.51440292979 Force two-norm initial, final = 0.0395337 2.03763e-07 Force max component initial, final = 0.031559 1.15669e-07 Final line search alpha, max atom move = 0.5 5.78347e-08 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31281 | 0.31281 | 0.31281 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 4.28 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.06 Other | | 0.04454 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 612904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612904 -3.5116609 -3.5116609 185.34676 31.871644 -16.468057 540.63669 -3.5116609 0 613000 -3.5119503 -3.5119503 -0.31589508 -0.57980166 0.2126121 -0.5804957 -3.5119503 0 613100 -3.5119504 -3.5119504 -0.015673872 0.0026711321 0.01606957 -0.065762317 -3.5119504 0 613198 -3.5119504 -3.5119504 -0.00019253144 -0.0011032145 -0.00012949951 0.0006551197 -3.5119504 0 Loop time of 0.499444 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51166092421 -3.51195038758 -3.51195038758 Force two-norm initial, final = 0.049294 9.83265e-08 Force max component initial, final = 0.0397888 8.1242e-08 Final line search alpha, max atom move = 1 8.1242e-08 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41889 | 0.41889 | 0.41889 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 4.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.06 Other | | 0.05879 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 613198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613198 -3.5090589 -3.5090589 196.52695 9.4840252 -2.8971925 582.99402 -3.5090589 0 613200 -3.5091356 -3.5091356 164.48571 411.05139 435.66832 -353.26259 -3.5091356 0 613300 -3.5093872 -3.5093872 -0.92741395 -0.9562785 -0.57755493 -1.2484084 -3.5093872 0 613400 -3.5093872 -3.5093872 0.00038559105 -0.0020872709 0.0013735255 0.0018705185 -3.5093872 0 613500 -3.5093872 -3.5093872 2.2193192e-05 1.0584382e-05 2.4624013e-05 3.137118e-05 -3.5093872 0 613553 -3.5093872 -3.5093872 5.6996842e-08 -6.1981405e-08 -6.5095478e-07 8.8392671e-07 -3.5093872 0 Loop time of 0.60799 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50905893917 -3.50938719503 -3.50938719503 Force two-norm initial, final = 0.0529457 2.95534e-10 Force max component initial, final = 0.0429277 6.50815e-11 Final line search alpha, max atom move = 0.5 3.25408e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 4.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.06 Other | | 0.07153 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 613553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613553 -3.5066059 -3.5066059 191.69774 -6.6024057 4.0795468 577.61609 -3.5066059 0 613600 -3.5069179 -3.5069179 4.7488278 32.915417 -13.991362 -4.6775721 -3.5069179 0 613700 -3.5069217 -3.5069217 0.56606761 0.25347035 0.24003683 1.2046956 -3.5069217 0 613800 -3.5069217 -3.5069217 0.00048690177 0.0017379435 0.00075147644 -0.0010287147 -3.5069217 0 613900 -3.5069217 -3.5069217 1.7833267e-05 5.0016096e-06 1.8129464e-05 3.0368726e-05 -3.5069217 0 613908 -3.5069217 -3.5069217 -3.0431063e-08 -3.3869344e-06 8.9225517e-07 2.4033861e-06 -3.5069217 0 Loop time of 0.609441 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50660590995 -3.50692165605 -3.50692165605 Force two-norm initial, final = 0.0522063 6.64575e-10 Force max component initial, final = 0.0425551 2.49695e-10 Final line search alpha, max atom move = 0.5 1.24848e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 4.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.07169 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 613908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613908 -3.5043969 -3.5043969 176.94732 -17.953987 7.795333 541.00062 -3.5043969 0 614000 -3.5046704 -3.5046704 0.70733056 -3.2778115 3.2221276 2.1776756 -3.5046704 0 614100 -3.5046705 -3.5046705 -0.1975826 -0.51850418 0.078309684 -0.1525533 -3.5046705 0 614200 -3.5046705 -3.5046705 -0.0013587254 0.0037537843 0.0036598957 -0.011489856 -3.5046705 0 614235 -3.5046705 -3.5046705 -0.00015151752 -0.0048544946 0.0033554303 0.0010445117 -3.5046705 0 Loop time of 0.6213 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50439687324 -3.50467052375 -3.50467052375 Force two-norm initial, final = 0.0486355 4.87002e-07 Force max component initial, final = 0.0398798 3.58076e-07 Final line search alpha, max atom move = 1 3.58076e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51844 | 0.51844 | 0.51844 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 4.21 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.0762 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 614235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614235 -3.5052765 -3.5052765 -42.314861 -9.8783076 13.961073 -131.02735 -3.5052765 0 614300 -3.505296 -3.505296 -0.71951386 -0.67104219 -0.85084846 -0.63665094 -3.505296 0 614400 -3.505296 -3.505296 0.011494549 0.0073045076 -0.011664017 0.038843156 -3.505296 0 614500 -3.505296 -3.505296 0.00048287816 0.0010710591 -0.00020905775 0.00058663309 -3.505296 0 614594 -3.505296 -3.505296 -2.6181507e-05 2.2606594e-05 -2.0777101e-05 -8.0374014e-05 -3.505296 0 Loop time of 0.650693 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 = -3.5052764694 -3.50529604661 -3.50529604661 Force two-norm initial, final = 0.0118543 6.43794e-09 Force max component initial, final = 0.00966391 5.92803e-09 Final line search alpha, max atom move = 1 5.92803e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54476 | 0.54476 | 0.54476 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 4.22 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.07805 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 614594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614594 -3.5031047 -3.5031047 157.77679 -23.334407 12.276538 484.38825 -3.5031047 0 614600 -3.5032618 -3.5032618 70.963942 50.122908 36.129158 126.63976 -3.5032618 0 614700 -3.5033211 -3.5033211 0.9744306 -0.77092865 3.2903401 0.40388039 -3.5033211 0 614800 -3.5033211 -3.5033211 0.035444232 0.30841663 -0.17372341 -0.028360524 -3.5033211 0 614900 -3.5033211 -3.5033211 0.018976893 -0.010539073 0.027166149 0.040303603 -3.5033211 0 615000 -3.5033211 -3.5033211 0.011674214 0.0070714682 0.028410081 -0.00045890807 -3.5033211 0 615100 -3.5033211 -3.5033211 3.1484076e-05 -1.7369404e-05 5.7251227e-05 5.4570405e-05 -3.5033211 0 615111 -3.5033211 -3.5033211 -7.1716788e-06 -4.650566e-06 -1.5888383e-05 -9.7608756e-07 -3.5033211 0 Loop time of 0.988079 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50310469704 -3.50332113376 -3.50332113376 Force two-norm initial, final = 0.0433004 1.35848e-09 Force max component initial, final = 0.0357204 1.17218e-09 Final line search alpha, max atom move = 1 1.17218e-09 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82495 | 0.82495 | 0.82495 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 4.26 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.06 Other | | 0.1203 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 615111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615111 -3.5014691 -3.5014691 131.78655 -29.070702 11.681521 412.74882 -3.5014691 0 615200 -3.5016306 -3.5016306 0.51996863 -1.8684912 -0.7391955 4.1675926 -3.5016306 0 615300 -3.5016307 -3.5016307 -0.21418429 0.29273874 0.15430708 -1.0895987 -3.5016307 0 615400 -3.5016307 -3.5016307 0.011095407 -0.0043823363 -0.0099033063 0.047571863 -3.5016307 0 615467 -3.5016307 -3.5016307 3.3793988e-05 -4.7508975e-06 7.4296765e-05 3.1836096e-05 -3.5016307 0 Loop time of 0.641893 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50146905261 -3.50163066384 -3.50163066384 Force two-norm initial, final = 0.03698 1.39515e-07 Force max component initial, final = 0.0304526 2.98763e-08 Final line search alpha, max atom move = 0.5 1.49382e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53726 | 0.53726 | 0.53726 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027429 | 0.027429 | 0.027429 | 0.0 | 4.27 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Other | | 0.07674 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 615467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615467 -3.5001131 -3.5001131 108.01621 -28.674151 8.7120457 344.01075 -3.5001131 0 615500 -3.5002251 -3.5002251 6.6593114 5.4379112 4.6950942 9.8449287 -3.5002251 0 615600 -3.500227 -3.500227 0.23752447 0.064665516 0.64755454 0.00035336337 -3.500227 0 615700 -3.500227 -3.500227 0.0026939895 0.0027515118 0.0036881003 0.0016423565 -3.500227 0 615800 -3.500227 -3.500227 0.00013799277 0.00022739918 0.00011392096 7.2658156e-05 -3.500227 0 615836 -3.500227 -3.500227 8.5863564e-07 -8.5806499e-06 7.0881334e-06 4.0684234e-06 -3.500227 0 Loop time of 0.676987 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50011308353 -3.50022702561 -3.50022702561 Force two-norm initial, final = 0.0307755 2.29328e-09 Force max component initial, final = 0.025392 6.3361e-10 Final line search alpha, max atom move = 0.5 3.16805e-10 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56617 | 0.56617 | 0.56617 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 4.30 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.06 Other | | 0.08122 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 615836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615836 -3.4990314 -3.4990314 86.078382 -25.162723 7.8512478 275.54662 -3.4990314 0 615900 -3.4991053 -3.4991053 -0.52004808 0.069039821 0.14892668 -1.7781107 -3.4991053 0 616000 -3.4991054 -3.4991054 0.0086972058 -0.0058816661 0.016601591 0.015371693 -3.4991054 0 616042 -3.4991054 -3.4991054 -0.00090857778 -0.00058241276 -0.00048949592 -0.0016538247 -3.4991054 0 Loop time of 0.428145 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49903143246 -3.49910536151 -3.49910536151 Force two-norm initial, final = 0.024616 2.36643e-07 Force max component initial, final = 0.020346 1.22116e-07 Final line search alpha, max atom move = 0.5 6.1058e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35558 | 0.35558 | 0.35558 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 4.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.06 Other | | 0.05407 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 616042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616042 -3.4982132 -3.4982132 65.682389 -19.399358 6.9081625 209.53836 -3.4982132 0 616100 -3.4982563 -3.4982563 0.92326613 0.99973839 0.88996081 0.88009918 -3.4982563 0 616200 -3.4982563 -3.4982563 0.11213825 0.18120685 0.052815502 0.10239241 -3.4982563 0 616300 -3.4982563 -3.4982563 0.0010629724 0.0010279409 0.0012441211 0.00091685511 -3.4982563 0 616400 -3.4982563 -3.4982563 9.5547522e-06 1.1790951e-05 8.9456753e-06 7.9276302e-06 -3.4982563 0 616484 -3.4982563 -3.4982563 2.7911612e-07 1.6815689e-06 -7.0530343e-07 -1.3891711e-07 -3.4982563 0 Loop time of 0.768249 on 1 procs for 442 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 = -3.49821320214 -3.49825629167 -3.49825629167 Force two-norm initial, final = 0.0186652 1.36709e-10 Force max component initial, final = 0.0154766 1.24233e-10 Final line search alpha, max atom move = 1 1.24233e-10 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64425 | 0.64425 | 0.64425 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032841 | 0.032841 | 0.032841 | 0.0 | 4.27 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.06 Other | | 0.09058 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 616484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616484 -3.4976496 -3.4976496 44.606405 -14.736674 4.2759617 144.27993 -3.4976496 0 616500 -3.4976689 -3.4976689 -14.750026 -36.893896 12.981347 -20.33753 -3.4976689 0 616600 -3.4976703 -3.4976703 0.0097788529 0.0043541231 0.0069968046 0.017985631 -3.4976703 0 616700 -3.4976703 -3.4976703 3.6298821e-05 0.00010935383 -0.00015984712 0.00015938975 -3.4976703 0 616800 -3.4976703 -3.4976703 2.4377086e-07 1.4595269e-07 3.3427037e-07 2.5108951e-07 -3.4976703 0 616900 -3.4976703 -3.4976703 1.1827964e-09 3.8385423e-11 1.3196435e-09 2.1903604e-09 -3.4976703 0 616916 -3.4976703 -3.4976703 1.1724302e-10 7.9116785e-10 7.5194921e-11 -5.1463371e-10 -3.4976703 0 Loop time of 0.774839 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49764961422 -3.49767030229 -3.49767030229 Force two-norm initial, final = 0.0128329 1.11232e-13 Force max component initial, final = 0.0106591 5.84602e-14 Final line search alpha, max atom move = 1 5.84602e-14 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64854 | 0.64854 | 0.64854 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033279 | 0.033279 | 0.033279 | 0.0 | 4.29 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.09242 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 616916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616916 -3.4973326 -3.4973326 25.533096 -6.7284209 2.0274843 81.300225 -3.4973326 0 617000 -3.4973393 -3.4973393 -0.32200224 -0.20107667 -0.49658307 -0.26834698 -3.4973393 0 617100 -3.4973393 -3.4973393 0.000329841 0.012474615 0.019177205 -0.030662298 -3.4973393 0 617200 -3.4973393 -3.4973393 3.005776e-05 -8.2868318e-05 5.6640965e-05 0.00011640063 -3.4973393 0 617289 -3.4973393 -3.4973393 -3.2495753e-08 -9.6510845e-07 1.0482336e-06 -1.8061242e-07 -3.4973393 0 Loop time of 0.694195 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49733263887 -3.49733927147 -3.49733927147 Force two-norm initial, final = 0.00720311 5.14069e-10 Force max component initial, final = 0.00600727 9.74981e-11 Final line search alpha, max atom move = 0.5 4.87491e-11 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58054 | 0.58054 | 0.58054 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029372 | 0.029372 | 0.029372 | 0.0 | 4.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.08377 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 617289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617289 -3.4972611 -3.4972611 6.3132912 -1.2837096 1.01556 19.208023 -3.4972611 0 617300 -3.4972614 -3.4972614 1.906101 0.76592675 1.2955016 3.6568748 -3.4972614 0 617400 -3.4972614 -3.4972614 0.029913455 0.018040706 0.024894721 0.046804936 -3.4972614 0 617500 -3.4972614 -3.4972614 0.0020837583 0.0030508503 0.0018535077 0.0013469169 -3.4972614 0 617600 -3.4972614 -3.4972614 1.455411e-05 3.9963829e-05 2.6805479e-05 -2.3106977e-05 -3.4972614 0 617700 -3.4972614 -3.4972614 -3.6432896e-08 3.1487191e-09 6.1794067e-07 -7.3038807e-07 -3.4972614 0 617800 -3.4972614 -3.4972614 2.1859353e-09 -1.6357111e-08 -2.0143351e-09 2.4929252e-08 -3.4972614 0 617841 -3.4972614 -3.4972614 -1.9265697e-08 -2.2197559e-08 -2.6566104e-08 -9.0334303e-09 -3.4972614 0 Loop time of 0.944355 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49726106628 -3.4972614472 -3.4972614472 Force two-norm initial, final = 0.00170507 2.6989e-12 Force max component initial, final = 0.00141941 1.96319e-12 Final line search alpha, max atom move = 1 1.96319e-12 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79646 | 0.79646 | 0.79646 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039725 | 0.039725 | 0.039725 | 0.0 | 4.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.1075 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 617841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617841 -3.4974323 -3.4974323 -11.543711 4.657912 0.49355729 -39.782601 -3.4974323 0 617900 -3.497434 -3.497434 -0.015630308 -0.091714853 -0.029932819 0.074756748 -3.497434 0 618000 -3.497434 -3.497434 -0.00050475448 -0.00036404863 -0.00064131497 -0.00050889983 -3.497434 0 618066 -3.497434 -3.497434 1.2364964e-06 1.2753568e-06 1.8537705e-06 5.8036187e-07 -3.497434 0 Loop time of 0.398851 on 1 procs for 225 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49743230924 -3.49743400117 -3.49743400117 Force two-norm initial, final = 0.00355394 3.37984e-10 Force max component initial, final = 0.00293988 1.36985e-10 Final line search alpha, max atom move = 0.5 6.84926e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3353 | 0.3353 | 0.3353 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 4.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.06 Other | | 0.04647 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108858 ave 108858 max 108858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108858 Ave neighs/atom = 938.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 618066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618066 -3.4978478 -3.4978478 -29.368332 11.971341 -1.6231438 -98.453194 -3.4978478 0 618100 -3.497858 -3.497858 1.2564274 6.291885 -2.1259413 -0.39666146 -3.497858 0 618200 -3.4978582 -3.4978582 -0.0025513853 0.0077720935 -0.036198294 0.020772045 -3.4978582 0 618220 -3.4978582 -3.4978582 0.0064543196 0.017985925 -0.0015402167 0.0029172509 -3.4978582 0 Loop time of 0.26384 on 1 procs for 154 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49784784873 -3.49785823255 -3.49785823255 Force two-norm initial, final = 0.0087642 1.37112e-06 Force max component initial, final = 0.00727522 1.32891e-06 Final line search alpha, max atom move = 1 1.32891e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22246 | 0.22246 | 0.22246 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011048 | 0.011048 | 0.011048 | 0.0 | 4.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.06 Other | | 0.03013 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 618220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618220 -3.4985136 -3.4985136 -48.866844 14.193596 -4.568341 -156.22579 -3.4985136 0 618300 -3.4985401 -3.4985401 -0.24047478 -0.11146942 -0.094663425 -0.51529149 -3.4985401 0 618400 -3.4985401 -3.4985401 -0.0041904135 -0.0016282528 -0.0080602882 -0.0028826997 -3.4985401 0 618500 -3.4985401 -3.4985401 -5.1670289e-05 2.0686452e-05 -4.6459846e-05 -0.00012923747 -3.4985401 0 618600 -3.4985401 -3.4985401 2.1455992e-07 -3.8359107e-08 -1.0596872e-07 7.8800758e-07 -3.4985401 0 618632 -3.4985401 -3.4985401 7.2887056e-08 2.7363457e-07 -6.0719082e-08 5.745683e-09 -3.4985401 0 Loop time of 0.725576 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49851356083 -3.49854011228 -3.49854011228 Force two-norm initial, final = 0.0138739 2.63716e-11 Force max component initial, final = 0.011543 2.02138e-11 Final line search alpha, max atom move = 1 2.02138e-11 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61075 | 0.61075 | 0.61075 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 4.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.05 Other | | 0.08387 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 618632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618632 -3.4994375 -3.4994375 -67.443739 17.037243 -7.1246212 -212.24384 -3.4994375 0 618700 -3.4994876 -3.4994876 0.62548537 1.2610707 -0.83587135 1.4512567 -3.4994876 0 618800 -3.4994876 -3.4994876 0.0328052 0.013402822 0.11290759 -0.027894808 -3.4994876 0 618900 -3.4994876 -3.4994876 -0.0016139592 -0.0010817315 0.00055733929 -0.0043174854 -3.4994876 0 618950 -3.4994876 -3.4994876 -0.00019528032 -0.00022696558 -0.00013069459 -0.00022818079 -3.4994876 0 Loop time of 0.624429 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49943754841 -3.49948758532 -3.49948758532 Force two-norm initial, final = 0.0188626 2.89768e-08 Force max component initial, final = 0.015679 1.68563e-08 Final line search alpha, max atom move = 1 1.68563e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52187 | 0.52187 | 0.52187 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025969 | 0.025969 | 0.025969 | 0.0 | 4.16 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.06 Other | | 0.07614 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 618950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618950 -3.5006291 -3.5006291 -84.309262 21.185708 -7.5940878 -266.51941 -3.5006291 0 619000 -3.5007094 -3.5007094 9.7446773 7.1959175 4.8543894 17.183725 -3.5007094 0 619100 -3.5007097 -3.5007097 -0.32521651 -0.41367814 -0.35005226 -0.21191911 -3.5007097 0 619200 -3.5007098 -3.5007098 0.0059616743 0.0084049269 0.0098229485 -0.00034285238 -3.5007098 0 619300 -3.5007098 -3.5007098 -0.00018188133 -0.00034965218 -0.0003360728 0.000140081 -3.5007098 0 619306 -3.5007098 -3.5007098 2.3987494e-07 1.4078076e-05 -1.380579e-05 4.4733836e-07 -3.5007098 0 Loop time of 0.664259 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50062913471 -3.50070975096 -3.50070975096 Force two-norm initial, final = 0.0237232 1.90455e-08 Force max component initial, final = 0.0196834 3.86485e-09 Final line search alpha, max atom move = 0.5 1.93242e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55706 | 0.55706 | 0.55706 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 4.18 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.06 Other | | 0.07897 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 619306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619306 -3.5020977 -3.5020977 -102.04206 22.520884 -9.8828773 -318.76419 -3.5020977 0 619400 -3.5022158 -3.5022158 -0.75205025 -0.39372351 -1.1527452 -0.70968207 -3.5022158 0 619500 -3.5022158 -3.5022158 0.00052346789 -0.0033699551 1.9989445e-05 0.0049203694 -3.5022158 0 619600 -3.5022158 -3.5022158 1.5357372e-05 2.9310811e-05 2.0615772e-05 -3.8544665e-06 -3.5022158 0 619661 -3.5022158 -3.5022158 -2.3409154e-08 1.4412714e-07 -1.5582702e-07 -5.8527575e-08 -3.5022158 0 Loop time of 0.643246 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50209767758 -3.50221582939 -3.50221582939 Force two-norm initial, final = 0.0284292 3.83106e-11 Force max component initial, final = 0.0235342 1.15006e-11 Final line search alpha, max atom move = 0.5 5.7503e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53939 | 0.53939 | 0.53939 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 4.24 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Other | | 0.0761 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 619661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619661 -3.5038489 -3.5038489 -118.35319 21.811274 -10.386959 -366.48389 -3.5038489 0 619700 -3.5040072 -3.5040072 -3.5962217 -11.789283 8.0272949 -7.0266767 -3.5040072 0 619800 -3.5040093 -3.5040093 -0.69446253 0.08477402 -0.33160084 -1.8365608 -3.5040093 0 619900 -3.5040093 -3.5040093 -0.003165983 0.0073047686 -0.008149755 -0.0086529625 -3.5040093 0 620000 -3.5040093 -3.5040093 -1.6414115e-06 3.3219062e-06 3.5055576e-06 -1.1751698e-05 -3.5040093 0 620024 -3.5040093 -3.5040093 1.5728694e-05 1.5350347e-05 1.6038522e-05 1.5797214e-05 -3.5040093 0 Loop time of 0.705898 on 1 procs for 363 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50384894644 -3.50400926117 -3.50400926117 Force two-norm initial, final = 0.0327795 2.02539e-09 Force max component initial, final = 0.0270467 1.18318e-09 Final line search alpha, max atom move = 1 1.18318e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5903 | 0.5903 | 0.5903 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029551 | 0.029551 | 0.029551 | 0.0 | 4.19 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.08552 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 620024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620024 -3.5058743 -3.5058743 -134.30942 18.864963 -9.7856465 -412.00756 -3.5058743 0 620100 -3.5060795 -3.5060795 -7.0003064 -4.4966938 -1.1651938 -15.339031 -3.5060795 0 620200 -3.50608 -3.50608 -0.87246469 -1.6174449 0.34257597 -1.3425252 -3.50608 0 620300 -3.50608 -3.50608 -0.024390836 -0.055915619 0.0048467845 -0.022103673 -3.50608 0 620400 -3.50608 -3.50608 -0.0028720885 -0.0073088515 0.0075059811 -0.008813395 -3.50608 0 620500 -3.50608 -3.50608 -0.0010507902 -0.00017109456 -0.00049533632 -0.0024859397 -3.50608 0 620600 -3.50608 -3.50608 -0.00049606859 -0.00025586186 -0.00087769336 -0.00035465055 -3.50608 0 620700 -3.50608 -3.50608 -2.3696023e-05 -6.3661969e-05 -5.6133458e-05 4.8707359e-05 -3.50608 0 620775 -3.50608 -3.50608 6.1722553e-06 1.8468554e-05 1.0454227e-05 -1.0406015e-05 -3.50608 0 Loop time of 1.4197 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50587430116 -3.50608000836 -3.50608000836 Force two-norm initial, final = 0.0368643 2.16729e-09 Force max component initial, final = 0.0303925 1.36156e-09 Final line search alpha, max atom move = 1 1.36156e-09 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059558 | 0.059558 | 0.059558 | 0.0 | 4.20 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1704 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 620775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620775 -3.5081413 -3.5081413 -145.7312 13.217848 -8.5243073 -441.88714 -3.5081413 0 620800 -3.5083709 -3.5083709 -25.426982 -23.713673 -32.004588 -20.562685 -3.5083709 0 620900 -3.5083836 -3.5083836 0.53189885 0.37479488 0.23876587 0.98213581 -3.5083836 0 621000 -3.5083836 -3.5083836 0.0032170384 0.0016866921 0.0013830402 0.006581383 -3.5083836 0 621100 -3.5083836 -3.5083836 3.591891e-05 -2.5316185e-06 1.9875516e-06 0.0001083008 -3.5083836 0 621200 -3.5083836 -3.5083836 -3.4004105e-07 -1.0406827e-07 -2.3802716e-07 -6.7802771e-07 -3.5083836 0 621282 -3.5083836 -3.5083836 1.7957168e-08 -1.9182691e-08 -1.4614439e-08 8.7668634e-08 -3.5083836 0 Loop time of 0.898698 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 = -3.50814133049 -3.50838360121 -3.50838360121 Force two-norm initial, final = 0.0397171 7.1382e-12 Force max component initial, final = 0.0325801 6.46404e-12 Final line search alpha, max atom move = 1 6.46404e-12 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75543 | 0.75543 | 0.75543 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 4.21 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Other | | 0.1049 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 621282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621282 -3.510561 -3.510561 -150.89382 4.8135176 -3.5451991 -453.94978 -3.510561 0 621300 -3.5107985 -3.5107985 -108.31356 -167.30774 -46.19196 -111.44098 -3.5107985 0 621400 -3.5108224 -3.5108224 -1.9778935 -2.2876359 -3.1516937 -0.49435099 -3.5108224 0 621500 -3.5108224 -3.5108224 -0.0099816335 -0.017854372 -3.8690221e-05 -0.012051838 -3.5108224 0 621600 -3.5108224 -3.5108224 4.8388088e-05 0.00026811245 -3.4596579e-05 -8.8351606e-05 -3.5108224 0 621637 -3.5108224 -3.5108224 2.7890341e-07 -1.8348827e-05 -4.1312689e-06 2.3316806e-05 -3.5108224 0 Loop time of 0.610456 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51056096037 -3.51082241596 -3.51082241596 Force two-norm initial, final = 0.0409723 5.27586e-09 Force max component initial, final = 0.0334517 1.71833e-09 Final line search alpha, max atom move = 0.5 8.59165e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51343 | 0.51343 | 0.51343 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 4.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.06 Other | | 0.07059 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 621637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621637 -3.512978 -3.512978 -149.12745 -10.009386 1.3316188 -438.70457 -3.512978 0 621700 -3.513224 -3.513224 1.0543307 0.48429253 2.9245387 -0.24583918 -3.513224 0 621800 -3.5132243 -3.5132243 0.0072882062 0.014665506 -0.044352295 0.051551407 -3.5132243 0 621900 -3.5132243 -3.5132243 0.00012626504 6.3552388e-06 0.00032402193 4.8417957e-05 -3.5132243 0 622000 -3.5132243 -3.5132243 3.2368238e-07 4.2341663e-07 2.9942149e-07 2.4820902e-07 -3.5132243 0 622020 -3.5132243 -3.5132243 1.1690159e-08 2.3336663e-08 -1.0640442e-08 2.2374256e-08 -3.5132243 0 Loop time of 0.819679 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51297803605 -3.51322433518 -3.51322433518 Force two-norm initial, final = 0.0397393 1.99256e-11 Force max component initial, final = 0.0323109 4.70077e-12 Final line search alpha, max atom move = 0.5 2.35038e-12 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68141 | 0.68141 | 0.68141 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034409 | 0.034409 | 0.034409 | 0.0 | 4.20 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.1032 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 622020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622020 -3.5151371 -3.5151371 -132.26319 -28.366719 13.191153 -381.61402 -3.5151371 0 622100 -3.5153219 -3.5153219 -5.2441892 -6.8800512 -2.3437576 -6.5087588 -3.5153219 0 622200 -3.515322 -3.515322 -0.066361709 -0.24409845 -0.76299322 0.80800654 -3.515322 0 622300 -3.515322 -3.515322 0.0048233731 0.0038443302 0.00565107 0.0049747193 -3.515322 0 622375 -3.515322 -3.515322 -2.2063756e-06 -0.00022699757 0.00037349189 -0.00015311344 -3.515322 0 Loop time of 0.607846 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51513714726 -3.51532198086 -3.51532198086 Force two-norm initial, final = 0.0347156 1.22967e-07 Force max component initial, final = 0.028092 3.31393e-08 Final line search alpha, max atom move = 0.5 1.65696e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 4.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Other | | 0.06992 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 622375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622375 -3.5167042 -3.5167042 -92.865279 -45.438326 31.207607 -264.36512 -3.5167042 0 622400 -3.5167902 -3.5167902 25.771637 40.726249 10.404632 26.184029 -3.5167902 0 622500 -3.5167939 -3.5167939 -1.3821338 -2.7883415 0.75020929 -2.1082693 -3.5167939 0 622600 -3.516794 -3.516794 -0.19538128 -0.33291438 -0.02761889 -0.22561056 -3.516794 0 622700 -3.516794 -3.516794 0.00096491364 -0.018276831 -0.017145513 0.038317086 -3.516794 0 622730 -3.516794 -3.516794 0.00024325313 0.00031697639 0.0026249683 -0.0022121853 -3.516794 0 Loop time of 0.598333 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51670415823 -3.51679395903 -3.51679395903 Force two-norm initial, final = 0.024558 9.31257e-07 Force max component initial, final = 0.0194526 2.33399e-07 Final line search alpha, max atom move = 0.5 1.16699e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50448 | 0.50448 | 0.50448 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 4.23 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.06 Other | | 0.06808 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 622730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622730 -3.5173749 -3.5173749 -40.153806 -62.849173 50.675445 -108.28769 -3.5173749 0 622800 -3.5173896 -3.5173896 -1.2284246 0.36667939 -1.0894157 -2.9625375 -3.5173896 0 622900 -3.5173896 -3.5173896 0.088981625 0.041290354 0.066109472 0.15954505 -3.5173896 0 623000 -3.5173896 -3.5173896 -0.00032042259 -0.00039511065 -0.00026286302 -0.0003032941 -3.5173896 0 623020 -3.5173896 -3.5173896 -9.8246763e-05 -7.6988246e-05 -0.00037191037 0.00015415832 -3.5173896 0 Loop time of 0.478532 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 = -3.51737485318 -3.51738961132 -3.51738961132 Force two-norm initial, final = 0.0115757 3.36384e-08 Force max component initial, final = 0.00796581 2.73522e-08 Final line search alpha, max atom move = 1 2.73522e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40408 | 0.40408 | 0.40408 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020327 | 0.020327 | 0.020327 | 0.0 | 4.25 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.06 Other | | 0.05379 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 623020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623020 -3.5170688 -3.5170688 19.237272 -73.912691 67.987976 63.636531 -3.5170688 0 623100 -3.5170744 -3.5170744 0.22014703 -0.010144195 0.61928662 0.051298671 -3.5170744 0 623200 -3.5170744 -3.5170744 -3.4137454e-05 0.00045341061 -0.00046787381 -8.7949165e-05 -3.5170744 0 623300 -3.5170744 -3.5170744 -1.2703867e-07 -9.1829069e-07 9.7117275e-08 4.4005741e-07 -3.5170744 0 623375 -3.5170744 -3.5170744 -2.595724e-08 -2.8530406e-08 -3.7363396e-08 -1.1977917e-08 -3.5170744 0 Loop time of 0.582339 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51706879443 -3.51707438071 -3.51707438071 Force two-norm initial, final = 0.00942067 3.58968e-12 Force max component initial, final = 0.00543651 2.74797e-12 Final line search alpha, max atom move = 1 2.74797e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024312 | 0.024312 | 0.024312 | 0.0 | 4.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.06 Other | | 0.06503 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 623375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623375 -3.515993 -3.515993 69.45117 -78.296227 79.767601 206.88214 -3.515993 0 623400 -3.5160406 -3.5160406 -14.942716 -21.133821 -19.787317 -3.9070089 -3.5160406 0 623500 -3.5160424 -3.5160424 -0.17547508 -0.03979004 -0.32757822 -0.15905697 -3.5160424 0 623600 -3.5160424 -3.5160424 0.00057995483 0.00077312814 -0.00041957118 0.0013863075 -3.5160424 0 623700 -3.5160424 -3.5160424 -4.4109114e-08 -5.8206165e-06 -2.2896305e-06 7.9779197e-06 -3.5160424 0 623767 -3.5160424 -3.5160424 1.1781697e-07 2.3842052e-07 4.4999032e-07 -3.3495994e-07 -3.5160424 0 Loop time of 0.746914 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51599302397 -3.51604241843 -3.51604241843 Force two-norm initial, final = 0.0207297 9.03961e-11 Force max component initial, final = 0.0152176 3.31018e-11 Final line search alpha, max atom move = 0.5 1.65509e-11 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62597 | 0.62597 | 0.62597 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 4.15 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.06 Other | | 0.08936 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 623767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623767 -3.5145011 -3.5145011 105.35133 -70.88513 82.689617 304.24951 -3.5145011 0 623800 -3.5145965 -3.5145965 4.4321678 9.9414309 -9.3723553 12.727428 -3.5145965 0 623900 -3.514599 -3.514599 -1.912157 -2.2091671 -1.3718146 -2.1554893 -3.514599 0 624000 -3.514599 -3.514599 0.15218215 0.16242537 0.3232465 -0.029125424 -3.514599 0 624100 -3.514599 -3.514599 -0.00013014641 0.021816455 -0.028127358 0.0059204637 -3.514599 0 624130 -3.514599 -3.514599 0.00028351283 0.00019890598 0.00015818474 0.00049344776 -3.514599 0 Loop time of 0.660878 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51450109794 -3.51459900904 -3.51459900904 Force two-norm initial, final = 0.028825 2.21566e-07 Force max component initial, final = 0.022384 5.82167e-08 Final line search alpha, max atom move = 0.5 2.91084e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55497 | 0.55497 | 0.55497 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 4.19 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.06 Other | | 0.07768 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 624130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624130 -3.5129035 -3.5129035 113.88134 -67.890627 77.140596 332.39405 -3.5129035 0 624200 -3.5130202 -3.5130202 3.719691 4.9525921 1.6819318 4.524549 -3.5130202 0 624300 -3.5130202 -3.5130202 -0.027114197 0.091431146 0.035922058 -0.20869579 -3.5130202 0 624400 -3.5130202 -3.5130202 -0.0015680607 0.00078659943 -0.0043505368 -0.0011402447 -3.5130202 0 624463 -3.5130202 -3.5130202 -0.0042034194 -0.0037847615 -0.0045571429 -0.0042683538 -3.5130202 0 Loop time of 0.584292 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51290346642 -3.51302021549 -3.51302021549 Force two-norm initial, final = 0.0312687 5.40718e-07 Force max component initial, final = 0.0244616 3.35449e-07 Final line search alpha, max atom move = 1 3.35449e-07 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49154 | 0.49154 | 0.49154 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 4.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.06 Other | | 0.06758 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 624463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624463 -3.5113942 -3.5113942 110.89825 -58.339677 67.64027 323.39416 -3.5113942 0 624500 -3.5115019 -3.5115019 1.83862 28.603965 1.1103653 -24.198471 -3.5115019 0 624600 -3.5115036 -3.5115036 -0.64371968 -0.53920665 -0.5861663 -0.80578608 -3.5115036 0 624700 -3.5115036 -3.5115036 -0.0023483107 -0.015085543 -0.01232016 0.020360771 -3.5115036 0 624800 -3.5115036 -3.5115036 0.0007578834 0.00061414084 0.00065473712 0.0010047722 -3.5115036 0 624819 -3.5115036 -3.5115036 3.6824642e-06 1.6196217e-05 -7.2990331e-06 2.1502085e-06 -3.5115036 0 Loop time of 0.623808 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51139416988 -3.51150364955 -3.51150364955 Force two-norm initial, final = 0.0301586 4.16982e-08 Force max component initial, final = 0.0238069 8.56797e-09 Final line search alpha, max atom move = 0.5 4.28398e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52483 | 0.52483 | 0.52483 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 4.22 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.06 Other | | 0.07218 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 624819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624819 -3.51008 -3.51008 97.000834 -48.454115 56.096728 283.35989 -3.51008 0 624900 -3.5101652 -3.5101652 -1.1979152 -2.0246922 -0.50905035 -1.0600031 -3.5101652 0 625000 -3.5101652 -3.5101652 -0.035072453 -0.026823008 0.15274509 -0.23113944 -3.5101652 0 625100 -3.5101652 -3.5101652 0.0032554067 0.0019617472 0.0047228398 0.003081633 -3.5101652 0 625175 -3.5101652 -3.5101652 1.2937801e-07 1.5378475e-06 3.0502302e-06 -4.1999437e-06 -3.5101652 0 Loop time of 0.642686 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51007999659 -3.51016522185 -3.51016522185 Force two-norm initial, final = 0.0263983 6.52483e-09 Force max component initial, final = 0.0208665 1.76694e-09 Final line search alpha, max atom move = 0.5 8.83472e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53992 | 0.53992 | 0.53992 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 4.20 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.06 Other | | 0.07527 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 625175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625175 -3.5090127 -3.5090127 78.34747 -38.193451 42.656327 230.57953 -3.5090127 0 625200 -3.5090676 -3.5090676 -5.9852546 -3.7397928 -4.9523085 -9.2636624 -3.5090676 0 625300 -3.5090697 -3.5090697 0.042945755 -0.086756272 0.044016017 0.17157752 -3.5090697 0 625400 -3.5090697 -3.5090697 -0.0032916989 -0.021824317 -0.0058808051 0.017830025 -3.5090697 0 625500 -3.5090697 -3.5090697 -0.0032668735 -0.0039792411 -0.0020021697 -0.0038192096 -3.5090697 0 625530 -3.5090697 -3.5090697 3.2553321e-06 0.00023112234 -0.00025152637 3.0170024e-05 -3.5090697 0 Loop time of 0.729389 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50901268938 -3.50906973494 -3.50906973494 Force two-norm initial, final = 0.0214384 4.05475e-08 Force max component initial, final = 0.0169847 1.85316e-08 Final line search alpha, max atom move = 0.5 9.26578e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60798 | 0.60798 | 0.60798 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030573 | 0.030573 | 0.030573 | 0.0 | 4.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.09027 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 625530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625530 -3.5082173 -3.5082173 60.312876 -27.588189 32.542217 175.9846 -3.5082173 0 625600 -3.5082498 -3.5082498 0.21688961 0.70903605 0.74687793 -0.80524517 -3.5082498 0 625700 -3.5082499 -3.5082499 -0.027276099 -0.048601387 0.025307012 -0.058533922 -3.5082499 0 625800 -3.5082499 -3.5082499 -0.00042630042 0.0014550569 -0.0058690077 0.0031350496 -3.5082499 0 625885 -3.5082499 -3.5082499 -4.614723e-07 2.6751482e-05 -4.6938654e-05 1.8802755e-05 -3.5082499 0 Loop time of 0.610825 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5082172872 -3.50824990328 -3.50824990328 Force two-norm initial, final = 0.0162261 2.0691e-08 Force max component initial, final = 0.0129663 4.69591e-09 Final line search alpha, max atom move = 0.5 2.34795e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51444 | 0.51444 | 0.51444 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025951 | 0.025951 | 0.025951 | 0.0 | 4.25 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.06 Other | | 0.07002 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 625885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625885 -3.5077057 -3.5077057 38.198051 -19.791057 20.728759 113.65645 -3.5077057 0 625900 -3.5077183 -3.5077183 0.80770959 -1.6079218 -0.30857857 4.3396291 -3.5077183 0 626000 -3.5077194 -3.5077194 0.054187372 1.0014274 -0.80090759 -0.037957712 -3.5077194 0 626056 -3.5077195 -3.5077195 0.0031212023 -0.00040121238 0.0019114957 0.0078533236 -3.5077195 0 Loop time of 0.324569 on 1 procs for 171 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50770572394 -3.50771945133 -3.50771945133 Force two-norm initial, final = 0.0104741 6.57218e-07 Force max component initial, final = 0.00837561 5.78725e-07 Final line search alpha, max atom move = 1 5.78725e-07 Iterations, force evaluations = 171 341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27212 | 0.27212 | 0.27212 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 4.14 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.06 Other | | 0.03875 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 626056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626056 -3.5074812 -3.5074812 17.495863 -7.3923925 8.9076135 50.972369 -3.5074812 0 626100 -3.507484 -3.507484 0.51708649 -1.9694488 -0.69382594 4.2145342 -3.507484 0 626200 -3.507484 -3.507484 -0.0072916866 -0.0092000865 -0.0057502414 -0.0069247318 -3.507484 0 626300 -3.507484 -3.507484 1.9540566e-05 5.285599e-05 4.7549481e-05 -4.1783773e-05 -3.507484 0 626400 -3.507484 -3.507484 1.6559448e-07 1.6328748e-07 5.2243322e-08 2.8125263e-07 -3.507484 0 626500 -3.507484 -3.507484 1.8344371e-08 5.9259461e-09 1.2451063e-08 3.6656104e-08 -3.507484 0 626542 -3.507484 -3.507484 -1.6981092e-08 -1.7522234e-08 -1.6917331e-08 -1.6503711e-08 -3.507484 0 Loop time of 0.852031 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50748119416 -3.5074839768 -3.5074839768 Force two-norm initial, final = 0.00466769 2.30458e-12 Force max component initial, final = 0.00375673 1.29149e-12 Final line search alpha, max atom move = 1 1.29149e-12 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71749 | 0.71749 | 0.71749 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 4.18 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.09824 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 626542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626542 -3.5075424 -3.5075424 -5.1586499 0.50354091 -2.4907742 -13.488716 -3.5075424 0 626600 -3.5075426 -3.5075426 0.0060115916 0.03880691 0.010706284 -0.031478419 -3.5075426 0 626700 -3.5075426 -3.5075426 -0.0011763642 -0.0011499 -0.00066527933 -0.0017139134 -3.5075426 0 626706 -3.5075426 -3.5075426 -0.00034077314 -0.0004380302 -0.0006455843 6.129507e-05 -3.5075426 0 Loop time of 0.313922 on 1 procs for 164 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 = -3.50754239767 -3.50754256342 -3.50754256342 Force two-norm initial, final = 0.00118266 7.29883e-08 Force max component initial, final = 0.000994191 4.75823e-08 Final line search alpha, max atom move = 1 4.75823e-08 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26248 | 0.26248 | 0.26248 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 4.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.06 Other | | 0.03794 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 626706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626706 -3.5078908 -3.5078908 -24.188837 12.447636 -12.5513 -72.462848 -3.5078908 0 626800 -3.5078966 -3.5078966 -0.2724054 -0.28703401 -0.25853852 -0.27164368 -3.5078966 0 626900 -3.5078966 -3.5078966 0.0001327366 -0.0011648842 -0.0088588924 0.010421986 -3.5078966 0 627000 -3.5078966 -3.5078966 0.00031878759 0.00030013413 0.00039596124 0.00026026739 -3.5078966 0 627054 -3.5078966 -3.5078966 5.7617818e-06 4.0814544e-05 8.624296e-05 -0.00010977216 -3.5078966 0 Loop time of 0.572818 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50789077943 -3.50789659474 -3.50789659474 Force two-norm initial, final = 0.00664988 1.30088e-08 Force max component initial, final = 0.00534082 8.09072e-09 Final line search alpha, max atom move = 1 8.09072e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48279 | 0.48279 | 0.48279 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024338 | 0.024338 | 0.024338 | 0.0 | 4.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.05 Other | | 0.06532 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 627054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627054 -3.5085242 -3.5085242 -41.208767 24.008733 -21.285881 -126.34915 -3.5085242 0 627100 -3.508543 -3.508543 0.37993206 2.1911577 -0.8846152 -0.16674627 -3.508543 0 627200 -3.5085432 -3.5085432 0.027827809 -0.13951574 0.11679239 0.10620677 -3.5085432 0 627300 -3.5085432 -3.5085432 0.0051929889 0.003456931 0.0013964348 0.010725601 -3.5085432 0 627316 -3.5085432 -3.5085432 0.0037301405 0.0020414785 0.0055707478 0.0035781952 -3.5085432 0 Loop time of 0.436249 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50852422516 -3.50854324108 -3.50854324108 Force two-norm initial, final = 0.0117371 7.11025e-07 Force max component initial, final = 0.00931172 4.10501e-07 Final line search alpha, max atom move = 1 4.10501e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3676 | 0.3676 | 0.3676 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 4.23 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.06 Other | | 0.04985 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 627316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627316 -3.5094372 -3.5094372 -59.69889 30.451142 -30.475108 -179.0727 -3.5094372 0 627400 -3.5094758 -3.5094758 0.6630903 -0.53952686 1.8149827 0.71381506 -3.5094758 0 627500 -3.5094758 -3.5094758 0.0090416094 -0.0063079243 0.015271975 0.018160778 -3.5094758 0 627600 -3.5094758 -3.5094758 0.0007036255 0.00029047572 0.0014833541 0.00033704672 -3.5094758 0 627671 -3.5094758 -3.5094758 -2.4046175e-07 2.0301551e-05 -8.0970841e-07 -2.0213227e-05 -3.5094758 0 Loop time of 0.590069 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50943720629 -3.50947581472 -3.50947581472 Force two-norm initial, final = 0.0166071 1.00663e-08 Force max component initial, final = 0.0131954 1.89617e-09 Final line search alpha, max atom move = 0.5 9.48087e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49646 | 0.49646 | 0.49646 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 4.28 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.06 Other | | 0.06794 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 627671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627671 -3.5106093 -3.5106093 -79.165078 37.997492 -43.406008 -232.08672 -3.5106093 0 627700 -3.5106711 -3.5106711 14.285605 36.817776 -5.7337498 11.77279 -3.5106711 0 627800 -3.5106729 -3.5106729 0.33969305 0.67585169 0.49655525 -0.1533278 -3.5106729 0 627900 -3.5106729 -3.5106729 0.0027594583 0.0015145484 0.0020524717 0.0047113548 -3.5106729 0 628000 -3.5106729 -3.5106729 1.6688886e-06 4.7958676e-06 1.2016364e-06 -9.9083829e-07 -3.5106729 0 628100 -3.5106729 -3.5106729 4.7799312e-07 3.4225245e-08 1.2013882e-06 1.9836589e-07 -3.5106729 0 628200 -3.5106729 -3.5106729 7.7714359e-10 1.9524842e-09 2.0900694e-09 -1.7111228e-09 -3.5106729 0 628222 -3.5106729 -3.5106729 6.9897196e-10 2.5852971e-09 1.4863e-09 -1.9746811e-09 -3.5106729 0 Loop time of 0.921446 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 = -3.51060926142 -3.51067288422 -3.51067288422 Force two-norm initial, final = 0.0214 3.16553e-13 Force max component initial, final = 0.0170985 1.90405e-13 Final line search alpha, max atom move = 1 1.90405e-13 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77492 | 0.77492 | 0.77492 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039266 | 0.039266 | 0.039266 | 0.0 | 4.26 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.06 Other | | 0.1066 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 628222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628222 -3.5120049 -3.5120049 -92.655666 45.206822 -53.366493 -269.80733 -3.5120049 0 628300 -3.5120925 -3.5120925 0.12327825 -2.4773159 0.7085482 2.1386025 -3.5120925 0 628400 -3.5120928 -3.5120928 -0.30640852 -0.306203 -0.070478941 -0.54254362 -3.5120928 0 628500 -3.5120928 -3.5120928 0.025453879 0.032406449 0.013340962 0.030614225 -3.5120928 0 628577 -3.5120928 -3.5120928 -1.8438684e-06 -0.00017080125 0.0001131618 5.2107851e-05 -3.5120928 0 Loop time of 0.706531 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51200491118 -3.5120927953 -3.5120927953 Force two-norm initial, final = 0.0249767 5.8014e-08 Force max component initial, final = 0.0198723 1.25752e-08 Final line search alpha, max atom move = 0.5 6.2876e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58901 | 0.58901 | 0.58901 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 4.21 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.0873 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 628577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628577 -3.5135506 -3.5135506 -103.75994 51.871278 -64.789742 -298.36134 -3.5135506 0 628600 -3.5136516 -3.5136516 -9.2064565 -10.429826 -5.6481612 -11.541382 -3.5136516 0 628700 -3.5136567 -3.5136567 -0.006103298 0.33245069 -0.11758036 -0.23318022 -3.5136567 0 628800 -3.5136567 -3.5136567 -0.047371499 -0.003053668 -0.054544954 -0.084515874 -3.5136567 0 628900 -3.5136567 -3.5136567 -0.00089028385 -0.00079582538 -0.0012069454 -0.00066808083 -3.5136567 0 628933 -3.5136567 -3.5136567 6.1400859e-06 5.476999e-07 7.1548024e-06 1.0717755e-05 -3.5136567 0 Loop time of 0.63896 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51355059072 -3.51365666409 -3.51365666409 Force two-norm initial, final = 0.0275839 2.03428e-08 Force max component initial, final = 0.0219687 3.49563e-09 Final line search alpha, max atom move = 0.5 1.74782e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53577 | 0.53577 | 0.53577 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027032 | 0.027032 | 0.027032 | 0.0 | 4.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.06 Other | | 0.07568 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 628933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628933 -3.5151133 -3.5151133 -98.226337 61.588074 -69.056579 -287.2105 -3.5151133 0 629000 -3.5152165 -3.5152165 -0.76617276 -0.30980092 -3.6022002 1.6134829 -3.5152165 0 629100 -3.5152166 -3.5152166 0.013676619 -0.005263889 0.0053001505 0.040993596 -3.5152166 0 629200 -3.5152166 -3.5152166 0.00062339544 0.00077804454 0.0006849033 0.00040723847 -3.5152166 0 629290 -3.5152166 -3.5152166 -1.6702064e-08 3.9565398e-08 -3.4868603e-08 -5.4802988e-08 -3.5152166 0 Loop time of 0.618839 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.51511332279 -3.5152165824 -3.5152165824 Force two-norm initial, final = 0.0270351 4.33763e-10 Force max component initial, final = 0.0211406 8.81401e-11 Final line search alpha, max atom move = 0.5 4.40701e-11 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51943 | 0.51943 | 0.51943 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026235 | 0.026235 | 0.026235 | 0.0 | 4.24 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.07274 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 629290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629290 -3.5164677 -3.5164677 -85.498534 65.07663 -73.493411 -248.07882 -3.5164677 0 629300 -3.5165313 -3.5165313 24.727352 40.399482 3.2601817 30.522394 -3.5165313 0 629400 -3.5165438 -3.5165438 1.5010102 1.0069792 0.0072721682 3.4887793 -3.5165438 0 629500 -3.5165438 -3.5165438 -0.22301504 -0.16441058 -0.16374587 -0.34088868 -3.5165438 0 629600 -3.5165438 -3.5165438 0.0022623646 0.0027000996 0.00087523604 0.0032117581 -3.5165438 0 629700 -3.5165438 -3.5165438 -0.00049864279 -0.00039282338 -0.000442334 -0.00066077098 -3.5165438 0 629800 -3.5165438 -3.5165438 1.8857611e-07 2.9745415e-07 3.0648344e-07 -3.820925e-08 -3.5165438 0 629864 -3.5165438 -3.5165438 -6.0288538e-09 -7.5315819e-09 -7.36594e-09 -3.1890395e-09 -3.5165438 0 Loop time of 1.07258 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51646771343 -3.51654380707 -3.51654380707 Force two-norm initial, final = 0.0236832 1.09486e-12 Force max component initial, final = 0.0182546 5.53956e-13 Final line search alpha, max atom move = 1 5.53956e-13 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8958 | 0.8958 | 0.8958 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045629 | 0.045629 | 0.045629 | 0.0 | 4.25 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.07 Other | | 0.1303 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 629864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629864 -3.5173105 -3.5173105 -50.214959 70.058187 -71.124227 -149.57884 -3.5173105 0 629900 -3.5173383 -3.5173383 1.6434931 8.0695063 1.6104267 -4.7494536 -3.5173383 0 630000 -3.5173391 -3.5173391 0.022361586 0.28600055 0.15281163 -0.37172742 -3.5173391 0 630100 -3.5173391 -3.5173391 -0.00027256132 0.0015384223 0.011499989 -0.013856095 -3.5173391 0 630200 -3.5173391 -3.5173391 -1.7699509e-05 -0.00012458153 0.00043012601 -0.00035864301 -3.5173391 0 630285 -3.5173391 -3.5173391 8.3829829e-05 4.4359242e-05 -3.4097187e-05 0.00024122743 -3.5173391 0 Loop time of 0.822454 on 1 procs for 421 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 = -3.51731050728 -3.51733911624 -3.51733911624 Force two-norm initial, final = 0.0155489 1.87905e-08 Force max component initial, final = 0.0110037 1.77468e-08 Final line search alpha, max atom move = 1 1.77468e-08 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68684 | 0.68684 | 0.68684 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034693 | 0.034693 | 0.034693 | 0.0 | 4.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.07 Other | | 0.1003 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 630285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630285 -3.5173193 -3.5173193 2.5095684 69.044176 -61.682967 0.16749568 -3.5173193 0 630300 -3.51732 -3.51732 -0.026713981 -0.11503271 0.03453497 0.00035579395 -3.51732 0 630332 -3.51732 -3.51732 0.0002791678 -0.00033667033 -0.00013574391 0.0013099176 -3.51732 0 Loop time of 0.100941 on 1 procs for 47 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51731932949 -3.51731996507 -3.51731996507 Force two-norm initial, final = 0.00680997 3.27625e-07 Force max component initial, final = 0.00507848 9.63506e-08 Final line search alpha, max atom move = 0.5 4.81753e-08 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08367 | 0.08367 | 0.08367 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004426 | 0.004426 | 0.004426 | 0.0 | 4.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.06 Other | | 0.01275 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 630332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630332 -3.51633 -3.51633 66.117731 60.801656 -46.916376 184.46791 -3.51633 0 630400 -3.5163688 -3.5163688 -0.15001651 0.59802941 -1.5950012 0.54692224 -3.5163688 0 630477 -3.5163688 -3.5163688 0.0011109305 0.0034873356 0.0062745874 -0.0064291315 -3.5163688 0 Loop time of 0.299977 on 1 procs for 145 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 = -3.51632996322 -3.5163688464 -3.5163688464 Force two-norm initial, final = 0.017851 7.69109e-07 Force max component initial, final = 0.0135684 4.72871e-07 Final line search alpha, max atom move = 1 4.72871e-07 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24742 | 0.24742 | 0.24742 | 0.0 | 82.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 4.20 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.06 Other | | 0.03977 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 630477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630477 -3.5144768 -3.5144768 127.37967 47.120415 -27.70734 362.72594 -3.5144768 0 630500 -3.5146098 -3.5146098 -19.046316 -69.840545 11.682862 1.0187362 -3.5146098 0 630600 -3.5146167 -3.5146167 -0.19179859 -1.2186585 0.14490243 0.49836035 -3.5146167 0 630700 -3.5146167 -3.5146167 -0.017238792 -0.062149629 0.033213398 -0.022780146 -3.5146167 0 630800 -3.5146167 -3.5146167 -0.0012262754 -0.0011824676 -0.00076576747 -0.0017305911 -3.5146167 0 630833 -3.5146167 -3.5146167 7.6126703e-08 -1.3129171e-06 1.2236231e-06 3.1767415e-07 -3.5146167 0 Loop time of 1.06665 on 1 procs for 356 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51447676682 -3.51461674354 -3.51461674354 Force two-norm initial, final = 0.0334275 1.01597e-08 Force max component initial, final = 0.026685 2.3292e-09 Final line search alpha, max atom move = 0.5 1.1646e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90172 | 0.90172 | 0.90172 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030504 | 0.030504 | 0.030504 | 0.0 | 2.86 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.04 Other | | 0.1339 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 630833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630833 -3.5121166 -3.5121166 169.91861 27.212126 -10.190761 492.73447 -3.5121166 0 630900 -3.5123601 -3.5123601 0.80694232 -0.81457447 1.4724332 1.7629683 -3.5123601 0 631000 -3.5123602 -3.5123602 0.0035014332 -0.0039892737 0.0094499883 0.005043585 -3.5123602 0 631100 -3.5123602 -3.5123602 7.3981374e-05 8.3299151e-05 6.4394696e-05 7.4250274e-05 -3.5123602 0 631191 -3.5123602 -3.5123602 -1.8429039e-07 -1.6723691e-07 -2.0481966e-07 -1.808146e-07 -3.5123602 0 Loop time of 1.29631 on 1 procs for 358 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5121165658 -3.51236020885 -3.51236020885 Force two-norm initial, final = 0.0449106 1.54442e-10 Force max component initial, final = 0.0362618 2.98155e-11 Final line search alpha, max atom move = 0.5 1.49077e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030507 | 0.030507 | 0.030507 | 0.0 | 2.35 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.03 Other | | 0.1353 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 631191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631191 -3.5096135 -3.5096135 185.01044 4.0124341 1.1288951 549.88999 -3.5096135 0 631200 -3.5098582 -3.5098582 58.998056 69.104587 84.671643 23.217938 -3.5098582 0 631300 -3.5099105 -3.5099105 -1.2934988 0.052749928 -3.3161909 -0.61705534 -3.5099105 0 631400 -3.5099108 -3.5099108 -0.12171888 0.23702133 -0.45676338 -0.14541459 -3.5099108 0 631500 -3.5099108 -3.5099108 -0.030493609 0.036025349 -0.098204221 -0.029301956 -3.5099108 0 631549 -3.5099108 -3.5099108 0.0004610465 -0.00038114891 0.0011637905 0.0006004979 -3.5099108 0 Loop time of 0.841219 on 1 procs for 358 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50961347894 -3.50991078007 -3.50991078007 Force two-norm initial, final = 0.0500197 8.40412e-07 Force max component initial, final = 0.0404867 1.66958e-07 Final line search alpha, max atom move = 0.5 8.34789e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71807 | 0.71807 | 0.71807 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02974 | 0.02974 | 0.02974 | 0.0 | 3.54 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.09284 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 631549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631549 -3.5072042 -3.5072042 185.54475 -9.6302164 7.3456951 558.91878 -3.5072042 0 631600 -3.5075011 -3.5075011 -8.8503759 -8.1589157 -11.27422 -7.1179924 -3.5075011 0 631700 -3.5075026 -3.5075026 -0.22421669 -0.74254356 -0.12722123 0.19711471 -3.5075026 0 631800 -3.5075026 -3.5075026 -0.00023104791 0.0014164922 -0.00038340943 -0.0017262265 -3.5075026 0 631900 -3.5075026 -3.5075026 -1.4180827e-05 -2.1912466e-05 -2.3111902e-05 2.4818864e-06 -3.5075026 0 631903 -3.5075026 -3.5075026 -8.6249678e-08 -3.2070564e-06 1.9415889e-06 1.0067184e-06 -3.5075026 0 Loop time of 1.00317 on 1 procs for 354 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50720422543 -3.50750256308 -3.50750256308 Force two-norm initial, final = 0.0505711 2.93088e-09 Force max component initial, final = 0.0411729 9.16543e-10 Final line search alpha, max atom move = 0.5 4.58271e-10 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 74.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0473 | 0.0473 | 0.0473 | 0.0 | 4.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.04 Other | | 0.2039 | | | 20.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 631903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631903 -3.5050097 -3.5050097 172.91476 -20.197949 10.705255 528.23699 -3.5050097 0 632000 -3.5052741 -3.5052741 1.5415707 2.5210513 0.38579951 1.7178613 -3.5052741 0 632100 -3.5052742 -3.5052742 0.017359827 -0.0065321448 0.024499407 0.034112217 -3.5052742 0 632200 -3.5052742 -3.5052742 -0.00015238871 -0.00024877123 -0.00031035554 0.00010196065 -3.5052742 0 632258 -3.5052742 -3.5052742 -5.8784713e-07 -2.3436558e-05 2.6902115e-05 -5.2290981e-06 -3.5052742 0 Loop time of 0.716338 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50500972904 -3.50527420399 -3.50527420399 Force two-norm initial, final = 0.0476198 6.32645e-09 Force max component initial, final = 0.0389337 1.98375e-09 Final line search alpha, max atom move = 0.5 9.91873e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5971 | 0.5971 | 0.5971 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 4.35 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.06 Other | | 0.08754 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 632258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632258 -3.5059666 -3.5059666 -49.868308 -10.737747 13.389121 -152.2563 -3.5059666 0 632300 -3.5059921 -3.5059921 1.947745 2.5108129 4.4167394 -1.0843172 -3.5059921 0 632400 -3.5059923 -3.5059923 0.036771838 -0.12137396 -0.012353943 0.24404341 -3.5059923 0 632500 -3.5059923 -3.5059923 0.00017812088 0.00030879304 -0.00044252522 0.00066809482 -3.5059923 0 632600 -3.5059923 -3.5059923 7.5416895e-06 1.2117379e-05 -1.3905532e-05 2.4413222e-05 -3.5059923 0 632614 -3.5059923 -3.5059923 1.1937108e-07 -8.6613046e-08 9.1377886e-08 3.5334839e-07 -3.5059923 0 Loop time of 1.14054 on 1 procs for 356 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50596658529 -3.50599229927 -3.50599229927 Force two-norm initial, final = 0.0136703 1.19458e-09 Force max component initial, final = 0.011228 2.83596e-10 Final line search alpha, max atom move = 0.5 1.41798e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95875 | 0.95875 | 0.95875 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044823 | 0.044823 | 0.044823 | 0.0 | 3.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.04 Other | | 0.1364 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 632614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632614 -3.5038119 -3.5038119 155.13861 -26.689626 16.439208 475.66625 -3.5038119 0 632700 -3.5040238 -3.5040238 -2.3755856 0.17930532 -4.0388532 -3.267209 -3.5040238 0 632800 -3.5040239 -3.5040239 -0.0065756517 -0.017887418 -0.4380872 0.43624766 -3.5040239 0 632900 -3.5040239 -3.5040239 0.0040651972 0.0016973696 0.0079189547 0.0025792671 -3.5040239 0 632969 -3.5040239 -3.5040239 -2.3925456e-06 -1.2301561e-06 -3.8373819e-05 3.2426338e-05 -3.5040239 0 Loop time of 0.920847 on 1 procs for 355 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50381185151 -3.50402391298 -3.50402391298 Force two-norm initial, final = 0.0426478 1.00577e-07 Force max component initial, final = 0.0350714 2.49767e-08 Final line search alpha, max atom move = 0.5 1.24884e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74675 | 0.74675 | 0.74675 | 0.0 | 81.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052395 | 0.052395 | 0.052395 | 0.0 | 5.69 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.05 Other | | 0.1212 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 632969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632969 -3.5021698 -3.5021698 130.95363 -30.544551 13.796984 409.60845 -3.5021698 0 633000 -3.5023253 -3.5023253 8.8312145 8.1545052 9.0158751 9.3232632 -3.5023253 0 633100 -3.5023297 -3.5023297 -0.51477931 -0.36349385 -0.14059206 -1.040252 -3.5023297 0 633200 -3.5023297 -3.5023297 -0.011665893 0.021516447 0.055155509 -0.11166963 -3.5023297 0 633300 -3.5023297 -3.5023297 0.0027210095 0.0061995719 0.007695884 -0.0057324274 -3.5023297 0 633325 -3.5023297 -3.5023297 1.9569261e-05 -1.7270895e-05 4.4413945e-05 3.1564733e-05 -3.5023297 0 Loop time of 0.710455 on 1 procs for 356 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50216978429 -3.50232972522 -3.50232972522 Force two-norm initial, final = 0.0367569 9.16347e-08 Force max component initial, final = 0.0302156 1.9873e-08 Final line search alpha, max atom move = 0.5 9.93648e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59319 | 0.59319 | 0.59319 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 4.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.08685 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 633325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633325 -3.5008049 -3.5008049 108.45424 -29.636853 12.328268 342.67132 -3.5008049 0 633400 -3.5009181 -3.5009181 1.2893478 6.0316519 -1.6134067 -0.55020194 -3.5009181 0 633500 -3.5009182 -3.5009182 0.14630204 -0.17904023 0.47134633 0.14660003 -3.5009182 0 633600 -3.5009182 -3.5009182 0.0046434297 0.02769013 -0.0083187147 -0.0054411259 -3.5009182 0 633690 -3.5009182 -3.5009182 -1.0486925e-05 9.3478914e-05 3.7525823e-05 -0.00016246551 -3.5009182 0 Loop time of 1.30339 on 1 procs for 365 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50080491323 -3.50091824879 -3.50091824879 Force two-norm initial, final = 0.0307126 4.75533e-08 Force max component initial, final = 0.0252885 1.19896e-08 Final line search alpha, max atom move = 0.5 5.99478e-09 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 81.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 4.06 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.013621 | 0.013621 | 0.013621 | 0.0 | 1.05 Other | | 0.1749 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 633690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633690 -3.4997138 -3.4997138 87.881906 -24.312381 11.04148 276.91662 -3.4997138 0 633700 -3.4997749 -3.4997749 -46.805541 -88.356633 -11.428251 -40.631739 -3.4997749 0 633800 -3.4997881 -3.4997881 0.52954055 0.46696427 0.34897469 0.77268271 -3.4997881 0 633900 -3.4997881 -3.4997881 -0.018901614 -0.01935207 -0.011606758 -0.025746013 -3.4997881 0 634000 -3.4997881 -3.4997881 0.0010926816 0.0011505089 0.0013978027 0.00072973324 -3.4997881 0 634051 -3.4997881 -3.4997881 -7.3312709e-07 5.5969886e-06 -7.5435778e-07 -7.0420121e-06 -3.4997881 0 Loop time of 1.15945 on 1 procs for 361 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49971377982 -3.49978812478 -3.49978812478 Force two-norm initial, final = 0.0247289 1.23708e-08 Force max component initial, final = 0.0204433 2.34665e-09 Final line search alpha, max atom move = 0.5 1.17333e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94572 | 0.94572 | 0.94572 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029126 | 0.029126 | 0.029126 | 0.0 | 2.51 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0084398 | 0.0084398 | 0.0084398 | 0.0 | 0.73 Other | | 0.176 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 634051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634051 -3.4988883 -3.4988883 65.551721 -20.269266 7.6302544 209.29418 -3.4988883 0 634100 -3.4989314 -3.4989314 0.21341411 0.69447718 0.13004119 -0.18427605 -3.4989314 0 634200 -3.4989315 -3.4989315 -0.11841506 -0.09207206 -0.15056955 -0.11260357 -3.4989315 0 634300 -3.4989315 -3.4989315 0.0025334391 0.0018488312 0.00022256516 0.0055289211 -3.4989315 0 634400 -3.4989315 -3.4989315 -0.00020894238 0.00073959427 -0.00045198158 -0.00091443983 -3.4989315 0 634406 -3.4989315 -3.4989315 -2.2861144e-06 -0.00013098689 0.00017876654 -5.4637987e-05 -3.4989315 0 Loop time of 0.767563 on 1 procs for 355 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49888834506 -3.4989314704 -3.4989314704 Force two-norm initial, final = 0.0186726 3.20185e-08 Force max component initial, final = 0.0154558 1.32041e-08 Final line search alpha, max atom move = 0.5 6.60207e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63324 | 0.63324 | 0.63324 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032595 | 0.032595 | 0.032595 | 0.0 | 4.25 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.1011 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 634406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634406 -3.4983199 -3.4983199 45.152192 -15.720745 6.6087394 144.56858 -3.4983199 0 634500 -3.4983406 -3.4983406 -0.44984333 0.51167825 -1.078856 -0.78235221 -3.4983406 0 634600 -3.4983406 -3.4983406 -0.00058204904 0.00022855557 -0.0012291347 -0.00074556804 -3.4983406 0 634700 -3.4983406 -3.4983406 -2.326217e-07 3.7411622e-07 -1.3150246e-06 2.4304331e-07 -3.4983406 0 634761 -3.4983406 -3.4983406 -1.0300741e-09 2.3762856e-08 -1.0179105e-08 -1.6673973e-08 -3.4983406 0 Loop time of 0.777225 on 1 procs for 355 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49831986672 -3.49834063259 -3.49834063259 Force two-norm initial, final = 0.0128749 6.86967e-12 Force max component initial, final = 0.0106784 1.75554e-12 Final line search alpha, max atom move = 0.5 8.77769e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63585 | 0.63585 | 0.63585 | 0.0 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031599 | 0.031599 | 0.031599 | 0.0 | 4.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.05 Other | | 0.1093 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 634761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634761 -3.4980018 -3.4980018 27.076824 -5.3015055 3.7850362 82.746942 -3.4980018 0 634800 -3.4980084 -3.4980084 -1.666705 -0.77670878 -1.5337579 -2.6896484 -3.4980084 0 634900 -3.4980085 -3.4980085 -0.0052539419 -0.0083542031 -0.0095564157 0.0021487931 -3.4980085 0 635000 -3.4980085 -3.4980085 -1.2496722e-07 -7.3173448e-06 -2.8746309e-06 9.8170741e-06 -3.4980085 0 635100 -3.4980085 -3.4980085 7.5129644e-09 -1.679006e-09 -3.8583524e-09 2.8076251e-08 -3.4980085 0 635166 -3.4980085 -3.4980085 -6.1030361e-09 -4.5870588e-09 -7.277275e-09 -6.4447746e-09 -3.4980085 0 Loop time of 1.02105 on 1 procs for 405 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49800175849 -3.49800847425 -3.49800847425 Force two-norm initial, final = 0.00729692 8.42701e-13 Force max component initial, final = 0.00611303 5.37665e-13 Final line search alpha, max atom move = 1 5.37665e-13 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84615 | 0.84615 | 0.84615 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034647 | 0.034647 | 0.034647 | 0.0 | 3.39 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.05 Other | | 0.1396 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 635166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635166 -3.497932 -3.497932 5.0069842 -2.2789975 0.395253 16.904697 -3.497932 0 635200 -3.4979323 -3.4979323 0.11510212 0.25892727 0.22128817 -0.13490907 -3.4979323 0 635300 -3.4979323 -3.4979323 0.00033862118 -0.00098672025 0.0013181445 0.0006844393 -3.4979323 0 635400 -3.4979323 -3.4979323 1.9330138e-07 2.1983773e-05 -2.9281632e-05 7.8777627e-06 -3.4979323 0 635500 -3.4979323 -3.4979323 -4.9070738e-07 -1.5808641e-06 3.5984463e-07 -2.5110265e-07 -3.4979323 0 635521 -3.4979323 -3.4979323 -3.7508802e-09 -5.0443504e-08 5.246729e-08 -1.3276427e-08 -3.4979323 0 Loop time of 0.731259 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49793200144 -3.49793233723 -3.49793233723 Force two-norm initial, final = 0.00155078 1.77487e-11 Force max component initial, final = 0.00124898 3.87653e-12 Final line search alpha, max atom move = 0.5 1.93826e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61087 | 0.61087 | 0.61087 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031112 | 0.031112 | 0.031112 | 0.0 | 4.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.06 Other | | 0.08873 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 635521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635521 -3.4981082 -3.4981082 -12.625965 4.7944288 -1.5435997 -41.128723 -3.4981082 0 635600 -3.49811 -3.49811 0.011627566 0.083042447 -0.064434829 0.016275079 -3.49811 0 635700 -3.49811 -3.49811 0.008506823 0.0051747295 0.0089184875 0.011427252 -3.49811 0 635800 -3.49811 -3.49811 2.0545626e-05 2.3544902e-05 -1.0840986e-05 4.8932963e-05 -3.49811 0 635877 -3.49811 -3.49811 8.512283e-09 -1.9082962e-07 2.7773575e-07 -6.1369273e-08 -3.49811 0 Loop time of 0.909895 on 1 procs for 356 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49810824749 -3.49811003835 -3.49811003835 Force two-norm initial, final = 0.00366856 7.48112e-10 Force max component initial, final = 0.00303879 1.7047e-10 Final line search alpha, max atom move = 0.5 8.52352e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7402 | 0.7402 | 0.7402 | 0.0 | 81.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 3.42 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.05 Other | | 0.138 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635877 -3.4985324 -3.4985324 -29.84003 12.349797 -2.3773104 -99.492576 -3.4985324 0 635900 -3.4985426 -3.4985426 0.35632174 -4.028794 -0.50883765 5.6065969 -3.4985426 0 636000 -3.4985431 -3.4985431 -0.001286004 0.0023912985 0.0049655733 -0.011214884 -3.4985431 0 636100 -3.4985431 -3.4985431 -3.6859449e-05 -1.5473009e-05 -0.000135256 4.0150664e-05 -3.4985431 0 636200 -3.4985431 -3.4985431 8.7195257e-07 -2.366479e-08 2.1947225e-06 4.4479995e-07 -3.4985431 0 636233 -3.4985431 -3.4985431 1.4014169e-10 3.2629173e-09 -1.4251935e-09 -1.4172987e-09 -3.4985431 0 Loop time of 1.13535 on 1 procs for 356 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49853242686 -3.49854305717 -3.49854305717 Force two-norm initial, final = 0.00886947 4.34015e-12 Force max component initial, final = 0.00735064 9.7215e-13 Final line search alpha, max atom move = 0.5 4.86075e-13 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91966 | 0.91966 | 0.91966 | 0.0 | 81.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031041 | 0.031041 | 0.031041 | 0.0 | 2.73 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.04 Other | | 0.1841 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 636233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636233 -3.4992097 -3.4992097 -49.463612 14.746436 -5.7578151 -157.37946 -3.4992097 0 636300 -3.4992367 -3.4992367 -0.29486741 -1.3481072 -0.80499503 1.2685 -3.4992367 0 636400 -3.4992367 -3.4992367 -0.0041988526 -0.010464159 -0.00032435991 -0.0018080386 -3.4992367 0 636500 -3.4992367 -3.4992367 -0.0014062053 -0.0023220574 -0.00036768413 -0.0015288743 -3.4992367 0 636588 -3.4992367 -3.4992367 4.5827668e-08 -1.320523e-07 6.6481008e-07 -3.9527478e-07 -3.4992367 0 Loop time of 0.71667 on 1 procs for 355 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4992097205 -3.49923673655 -3.49923673655 Force two-norm initial, final = 0.0139977 5.05903e-10 Force max component initial, final = 0.011626 9.20846e-11 Final line search alpha, max atom move = 0.5 4.60423e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60316 | 0.60316 | 0.60316 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028942 | 0.028942 | 0.028942 | 0.0 | 4.04 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.08408 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 636588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636588 -3.5001473 -3.5001473 -67.700811 18.042142 -7.8744798 -213.2701 -3.5001473 0 636600 -3.5001918 -3.5001918 10.888171 5.1761922 29.834138 -2.3458167 -3.5001918 0 636700 -3.500198 -3.500198 -0.079383334 -0.22641673 -0.032907554 0.021174278 -3.500198 0 636745 -3.500198 -3.500198 0.00054308488 0.0097733025 -0.0056139947 -0.0025300531 -3.500198 0 Loop time of 0.487746 on 1 procs for 157 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.500147334 -3.50019799417 -3.50019799417 Force two-norm initial, final = 0.018983 8.94045e-07 Force max component initial, final = 0.0157519 7.21639e-07 Final line search alpha, max atom move = 1 7.21639e-07 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40037 | 0.40037 | 0.40037 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 5.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Other | | 0.06274 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 636745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636745 -3.5013539 -3.5013539 -85.303905 21.972338 -10.526567 -267.35749 -3.5013539 0 636800 -3.5014351 -3.5014351 -2.0473333 -5.3119494 -4.2546922 3.4246418 -3.5014351 0 636900 -3.5014353 -3.5014353 -0.9655247 -0.85927114 -1.0956568 -0.94164618 -3.5014353 0 637000 -3.5014353 -3.5014353 -0.016597351 0.0055521504 0.037820607 -0.09316481 -3.5014353 0 637100 -3.5014353 -3.5014353 0.00027188556 0.00024128405 0.00046598746 0.00010838516 -3.5014353 0 637200 -3.5014353 -3.5014353 -0.00022866258 -0.00049107068 4.2937846e-05 -0.00023785489 -3.5014353 0 637300 -3.5014353 -3.5014353 -2.657829e-07 -3.3505438e-07 -2.0378176e-07 -2.5851254e-07 -3.5014353 0 637400 -3.5014353 -3.5014353 -2.4778241e-08 -3.6398829e-09 -4.6574346e-08 -2.4120496e-08 -3.5014353 0 637438 -3.5014353 -3.5014353 -3.8831841e-10 -5.9274212e-10 -5.5979574e-11 -5.1623354e-10 -3.5014353 0 Loop time of 1.72887 on 1 procs for 693 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50135392483 -3.50143527745 -3.50143527745 Force two-norm initial, final = 0.023837 1.21329e-13 Force max component initial, final = 0.0197416 4.37519e-14 Final line search alpha, max atom move = 1 4.37519e-14 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078871 | 0.078871 | 0.078871 | 0.0 | 4.56 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.04 Other | | 0.1938 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 637438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637438 -3.5028358 -3.5028358 -102.04441 23.902103 -11.30386 -318.73147 -3.5028358 0 637500 -3.502954 -3.502954 0.42556425 -0.25290788 0.48087876 1.0487219 -3.502954 0 637600 -3.5029541 -3.5029541 0.040423609 0.082547582 0.069870335 -0.03114709 -3.5029541 0 637700 -3.5029541 -3.5029541 -0.0015281002 -0.0023660856 -0.0071135529 0.0048953378 -3.5029541 0 637793 -3.5029541 -3.5029541 1.8844221e-06 -2.8344752e-05 4.6485877e-05 -1.2487858e-05 -3.5029541 0 Loop time of 0.88501 on 1 procs for 355 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50283576316 -3.50295413495 -3.50295413495 Force two-norm initial, final = 0.0284669 1.05989e-08 Force max component initial, final = 0.0235273 3.43018e-09 Final line search alpha, max atom move = 0.5 1.71509e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70033 | 0.70033 | 0.70033 | 0.0 | 79.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088828 | 0.088828 | 0.088828 | 0.0 | 10.04 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.05 Other | | 0.09537 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 637793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637793 -3.5045953 -3.5045953 -119.0377 23.441598 -14.152329 -366.40238 -3.5045953 0 637800 -3.5047221 -3.5047221 18.274943 26.721182 -100.11533 128.21898 -3.5047221 0 637900 -3.5047551 -3.5047551 -1.709931 -0.86742541 -2.5185192 -1.7438484 -3.5047551 0 638000 -3.5047552 -3.5047552 -0.13005771 -0.33555968 -0.1522196 0.097606142 -3.5047552 0 638100 -3.5047552 -3.5047552 -0.0012880864 -0.016339861 0.011699629 0.00077597315 -3.5047552 0 638136 -3.5047552 -3.5047552 0.011359836 0.015582291 0.0080742253 0.010422993 -3.5047552 0 Loop time of 1.02611 on 1 procs for 343 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50459530697 -3.5047551592 -3.5047551592 Force two-norm initial, final = 0.0327866 1.53887e-06 Force max component initial, final = 0.0270356 1.14917e-06 Final line search alpha, max atom move = 1 1.14917e-06 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87382 | 0.87382 | 0.87382 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058998 | 0.058998 | 0.058998 | 0.0 | 5.75 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.04 Other | | 0.09279 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 638136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638136 -3.5066166 -3.5066166 -134.05916 21.234623 -13.59746 -409.81465 -3.5066166 0 638200 -3.5068175 -3.5068175 -0.34544394 -0.049876757 1.0921556 -2.0786107 -3.5068175 0 638300 -3.5068178 -3.5068178 0.15501121 0.14174228 0.14999019 0.17330116 -3.5068178 0 638400 -3.5068178 -3.5068178 -0.0047258644 -0.0023964397 -0.01231675 0.00053559661 -3.5068178 0 638500 -3.5068178 -3.5068178 -0.0036244786 -0.0026436376 -0.0082755186 4.5720392e-05 -3.5068178 0 638502 -3.5068178 -3.5068178 -0.00064085342 -0.0005246098 8.1661148e-05 -0.0014796116 -3.5068178 0 Loop time of 0.926444 on 1 procs for 366 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50661656287 -3.50681775915 -3.50681775915 Force two-norm initial, final = 0.0366599 1.90349e-07 Force max component initial, final = 0.0302251 1.0913e-07 Final line search alpha, max atom move = 1 1.0913e-07 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78369 | 0.78369 | 0.78369 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044839 | 0.044839 | 0.044839 | 0.0 | 4.84 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.04 Other | | 0.09744 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 638502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638502 -3.5088497 -3.5088497 -142.88792 15.547869 -12.196479 -432.01515 -3.5088497 0 638600 -3.5090815 -3.5090815 -3.0091007 -1.3062877 -4.9783784 -2.7426359 -3.5090815 0 638700 -3.5090816 -3.5090816 0.053525956 0.007403121 0.092487556 0.060687191 -3.5090816 0 638800 -3.5090816 -3.5090816 -0.0008625028 -0.00031684277 -0.0012493676 -0.001021298 -3.5090816 0 638900 -3.5090816 -3.5090816 -3.2292681e-05 -2.0306075e-05 -4.8063319e-05 -2.8508648e-05 -3.5090816 0 639000 -3.5090816 -3.5090816 -9.56039e-08 -3.0564718e-07 1.4473729e-08 4.3617473e-09 -3.5090816 0 639080 -3.5090816 -3.5090816 1.4295442e-09 2.7202964e-09 5.5308929e-10 1.0152469e-09 -3.5090816 0 Loop time of 1.42467 on 1 procs for 578 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50884966297 -3.50908159666 -3.50908159666 Force two-norm initial, final = 0.0388926 2.71805e-13 Force max component initial, final = 0.0318468 2.00407e-13 Final line search alpha, max atom move = 1 2.00407e-13 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1764 | 1.1764 | 1.1764 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056917 | 0.056917 | 0.056917 | 0.0 | 4.00 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.04 Other | | 0.1906 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 639080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639080 -3.5111864 -3.5111864 -146.26275 6.4177744 -8.9349984 -436.27103 -3.5111864 0 639100 -3.5114094 -3.5114094 6.2868336 0.65376038 -2.120931 20.327671 -3.5114094 0 639200 -3.5114274 -3.5114274 1.7338334 -2.3552136 1.9374307 5.619283 -3.5114274 0 639300 -3.5114275 -3.5114275 0.078283667 0.078264481 -0.14180798 0.2983945 -3.5114275 0 639400 -3.5114275 -3.5114275 0.0028913405 0.0071599098 -0.0040827797 0.0055968914 -3.5114275 0 639435 -3.5114275 -3.5114275 2.4454585e-05 0.001094616 -0.00055486381 -0.00046638843 -3.5114275 0 Loop time of 0.831992 on 1 procs for 355 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5111863773 -3.5114275112 -3.5114275112 Force two-norm initial, final = 0.0394232 3.25095e-07 Force max component initial, final = 0.032144 8.0599e-08 Final line search alpha, max atom move = 0.5 4.02995e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69331 | 0.69331 | 0.69331 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045422 | 0.045422 | 0.045422 | 0.0 | 5.46 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.05 Other | | 0.09274 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 639435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639435 -3.5134425 -3.5134425 -137.68074 -5.1390827 -1.5872748 -406.31587 -3.5134425 0 639500 -3.5136538 -3.5136538 3.2830259 2.0475221 4.6490056 3.15255 -3.5136538 0 639600 -3.5136541 -3.5136541 0.076569749 0.4469934 -0.20363657 -0.013647584 -3.5136541 0 639700 -3.5136541 -3.5136541 0.12985409 0.19641199 0.13375998 0.059390291 -3.5136541 0 639800 -3.5136541 -3.5136541 0.02662415 0.030264754 0.022564045 0.02704365 -3.5136541 0 639900 -3.5136541 -3.5136541 -4.6089226e-07 7.4461137e-05 6.6905284e-05 -0.0001427491 -3.5136541 0 640000 -3.5136541 -3.5136541 2.0485716e-06 1.5750806e-06 1.5854929e-06 2.9851413e-06 -3.5136541 0 640100 -3.5136541 -3.5136541 -5.3549111e-08 -1.0201976e-07 -1.2015091e-07 6.1523337e-08 -3.5136541 0 640143 -3.5136541 -3.5136541 1.582479e-09 3.0849321e-09 7.7639942e-10 8.8610551e-10 -3.5136541 0 Loop time of 1.52717 on 1 procs for 708 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51344254317 -3.51365405509 -3.51365405509 Force two-norm initial, final = 0.0368855 1.29403e-12 Force max component initial, final = 0.0299216 3.93579e-13 Final line search alpha, max atom move = 0.5 1.9679e-13 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2764 | 1.2764 | 1.2764 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063029 | 0.063029 | 0.063029 | 0.0 | 4.13 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1866 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 640143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640143 -3.5153336 -3.5153336 -114.01193 -21.916642 10.620515 -330.73966 -3.5153336 0 640200 -3.5154729 -3.5154729 0.647271 6.8921937 -7.4961317 2.545751 -3.5154729 0 640300 -3.5154731 -3.5154731 0.25136336 -0.23284467 -0.096566006 1.0835008 -3.5154731 0 640400 -3.5154731 -3.5154731 -0.061606019 -0.03445427 -0.10190578 -0.04845801 -3.5154731 0 640498 -3.5154731 -3.5154731 -2.1855107e-05 -0.00047346554 -0.00014328994 0.00055119016 -3.5154731 0 Loop time of 0.889215 on 1 procs for 355 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5153336394 -3.51547307733 -3.51547307733 Force two-norm initial, final = 0.0301809 2.43342e-07 Force max component initial, final = 0.0243449 6.38851e-08 Final line search alpha, max atom move = 0.5 3.19426e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73259 | 0.73259 | 0.73259 | 0.0 | 82.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065986 | 0.065986 | 0.065986 | 0.0 | 7.42 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.05 Other | | 0.09006 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 640498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640498 -3.5165216 -3.5165216 -70.569406 -38.489182 26.861428 -200.08046 -3.5165216 0 640500 -3.5165318 -3.5165318 -116.79952 -153.79179 -236.80346 40.19668 -3.5165318 0 640600 -3.516572 -3.516572 -0.35791684 -0.42530886 -0.2678296 -0.38061206 -3.516572 0 640700 -3.516572 -3.516572 -0.00027752195 -0.00042866535 0.00045540977 -0.00085931028 -3.516572 0 640800 -3.516572 -3.516572 1.1019898e-05 1.3944001e-05 2.7857866e-05 -8.7421744e-06 -3.516572 0 640853 -3.516572 -3.516572 -3.6244508e-09 -4.463537e-08 4.7181362e-08 -1.3419345e-08 -3.516572 0 Loop time of 0.798141 on 1 procs for 355 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51652160393 -3.51657199917 -3.51657199917 Force two-norm initial, final = 0.0186596 8.34363e-12 Force max component initial, final = 0.014722 3.47073e-12 Final line search alpha, max atom move = 0.5 1.73537e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67952 | 0.67952 | 0.67952 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030061 | 0.030061 | 0.030061 | 0.0 | 3.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.08799 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 640853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640853 -3.5167584 -3.5167584 -14.858809 -54.439656 44.694334 -34.831105 -3.5167584 0 640900 -3.5167601 -3.5167601 0.63262789 0.16831962 0.82215157 0.90741246 -3.5167601 0 641000 -3.5167601 -3.5167601 -0.00024224253 -0.00049439844 -0.00027440752 4.2078377e-05 -3.5167601 0 641100 -3.5167601 -3.5167601 -1.9431645e-06 -4.0777569e-06 3.3089012e-06 -5.0606378e-06 -3.5167601 0 641200 -3.5167601 -3.5167601 3.7771845e-09 8.9145568e-10 1.0609581e-08 -1.6948297e-10 -3.5167601 0 641210 -3.5167601 -3.5167601 -4.5462282e-10 3.6292302e-10 -3.4404011e-10 -1.3827514e-09 -3.5167601 0 Loop time of 0.966501 on 1 procs for 357 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51675838373 -3.51676008865 -3.51676008865 Force two-norm initial, final = 0.00606606 1.52216e-13 Force max component initial, final = 0.00400486 1.01722e-13 Final line search alpha, max atom move = 1 1.01722e-13 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81645 | 0.81645 | 0.81645 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 3.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.05 Other | | 0.1179 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 641210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641210 -3.5160644 -3.5160644 44.36645 -63.649172 61.182222 135.5663 -3.5160644 0 641300 -3.5160861 -3.5160861 1.3272023 1.7206729 1.250612 1.0103219 -3.5160861 0 641400 -3.5160861 -3.5160861 0.00072908449 -0.00015845576 -0.001135446 0.0034811553 -3.5160861 0 641500 -3.5160861 -3.5160861 -2.7114939e-06 -2.0385779e-06 -5.5147784e-06 -5.811254e-07 -3.5160861 0 641600 -3.5160861 -3.5160861 4.2508979e-09 -3.0824943e-08 5.5534484e-08 -1.1956847e-08 -3.5160861 0 641659 -3.5160861 -3.5160861 3.3676653e-08 9.9080082e-09 6.035013e-08 3.0771821e-08 -3.5160861 0 Loop time of 1.0494 on 1 procs for 449 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 = -3.51606435364 -3.516086071 -3.516086071 Force two-norm initial, final = 0.0140278 5.31833e-12 Force max component initial, final = 0.00997254 4.43951e-12 Final line search alpha, max atom move = 1 4.43951e-12 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87848 | 0.87848 | 0.87848 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049197 | 0.049197 | 0.049197 | 0.0 | 4.69 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.121 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 641659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641659 -3.5147186 -3.5147186 88.857929 -68.098681 70.643598 264.02887 -3.5147186 0 641700 -3.5147942 -3.5147942 5.227255 17.249371 3.4727553 -5.0403608 -3.5147942 0 641800 -3.5147961 -3.5147961 0.45796876 -0.36285802 0.17413991 1.5626244 -3.5147961 0 641900 -3.5147962 -3.5147962 0.1940726 0.24352849 0.15024768 0.18844162 -3.5147962 0 642000 -3.5147962 -3.5147962 0.030884222 0.053229564 0.02031879 0.019104314 -3.5147962 0 642100 -3.5147962 -3.5147962 0.0012495416 0.0021201203 0.00065846564 0.00097003885 -3.5147962 0 642200 -3.5147962 -3.5147962 5.8510195e-08 -3.5393703e-08 1.4059584e-07 7.0328449e-08 -3.5147962 0 642288 -3.5147962 -3.5147962 1.9465091e-09 2.8783947e-09 1.1550501e-09 1.8060824e-09 -3.5147962 0 Loop time of 1.5585 on 1 procs for 629 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51471859128 -3.51479615744 -3.51479615744 Force two-norm initial, final = 0.0252759 2.97001e-13 Force max component initial, final = 0.0194249 2.11858e-13 Final line search alpha, max atom move = 1 2.11858e-13 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05937 | 0.05937 | 0.05937 | 0.0 | 3.81 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.05 Other | | 0.1848 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 642288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642288 -3.5130791 -3.5130791 116.1484 -62.572075 71.96355 339.05373 -3.5130791 0 642300 -3.5131853 -3.5131853 18.680266 13.474475 19.747686 22.818638 -3.5131853 0 642400 -3.5131999 -3.5131999 -0.019602067 0.0046135686 -0.10304806 0.039628294 -3.5131999 0 642500 -3.5131999 -3.5131999 -0.00092742286 -0.001331009 -0.00052652241 -0.00092473722 -3.5131999 0 642516 -3.5131999 -3.5131999 -5.9766363e-05 0.00026313113 -0.00064196297 0.00019953275 -3.5131999 0 Loop time of 0.50641 on 1 procs for 228 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 = -3.51307906767 -3.51319993734 -3.51319993734 Force two-norm initial, final = 0.031702 5.39249e-08 Force max component initial, final = 0.0249508 4.72524e-08 Final line search alpha, max atom move = 1 4.72524e-08 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42708 | 0.42708 | 0.42708 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.88 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.05 Other | | 0.05933 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 642516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642516 -3.5114133 -3.5114133 121.75669 -58.561932 66.493228 357.33877 -3.5114133 0 642600 -3.5115446 -3.5115446 0.25045584 0.19179068 0.4966914 0.062885429 -3.5115446 0 642693 -3.5115446 -3.5115446 -0.0011873278 -0.020265568 0.015895671 0.00080791307 -3.5115446 0 Loop time of 0.35935 on 1 procs for 177 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51141334154 -3.51154458713 -3.51154458713 Force two-norm initial, final = 0.0331328 2.26894e-06 Force max component initial, final = 0.0263048 1.49252e-06 Final line search alpha, max atom move = 1 1.49252e-06 Iterations, force evaluations = 177 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30014 | 0.30014 | 0.30014 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 4.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.05 Other | | 0.04405 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 642693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642693 -3.5098843 -3.5098843 114.97589 -52.77917 57.911641 339.7952 -3.5098843 0 642700 -3.5099713 -3.5099713 -71.431255 -53.013063 -179.0334 17.752693 -3.5099713 0 642800 -3.5100005 -3.5100005 -1.3421991 -1.1705145 -0.53039552 -2.3256873 -3.5100005 0 642900 -3.5100005 -3.5100005 -0.088016435 -0.025837585 -0.068215951 -0.16999577 -3.5100005 0 643000 -3.5100005 -3.5100005 -0.0051763364 -0.014320997 -0.0063835895 0.0051755769 -3.5100005 0 643072 -3.5100005 -3.5100005 -0.00012807843 -0.00017015426 -0.00018394725 -3.0133774e-05 -3.5100005 0 Loop time of 1.26599 on 1 procs for 379 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.509884262 -3.51000053849 -3.51000053849 Force two-norm initial, final = 0.0312668 8.60431e-08 Force max component initial, final = 0.0250221 2.24767e-08 Final line search alpha, max atom move = 0.5 1.12384e-08 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0759 | 1.0759 | 1.0759 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047936 | 0.047936 | 0.047936 | 0.0 | 3.79 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.04 Other | | 0.1416 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 643072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643072 -3.5085723 -3.5085723 99.337629 -43.60671 48.226452 293.39314 -3.5085723 0 643100 -3.508658 -3.508658 5.8872102 16.656221 -22.224711 23.230121 -3.508658 0 643200 -3.5086602 -3.5086602 -0.58383879 0.074041701 -0.89424557 -0.93131251 -3.5086602 0 643300 -3.5086602 -3.5086602 -0.015604096 -0.058091581 0.060662243 -0.049382951 -3.5086602 0 643400 -3.5086602 -3.5086602 -9.0881902e-05 -0.00099178559 -0.00073050087 0.0014496408 -3.5086602 0 643433 -3.5086602 -3.5086602 -1.0618627e-06 -4.3831639e-06 9.7929428e-06 -8.5953672e-06 -3.5086602 0 Loop time of 1.37052 on 1 procs for 361 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50857226576 -3.50866023092 -3.50866023092 Force two-norm initial, final = 0.0269797 2.74911e-08 Force max component initial, final = 0.0216123 7.48983e-09 Final line search alpha, max atom move = 0.5 3.74492e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 2.98 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.03 Other | | 0.1608 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 643433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643433 -3.5075167 -3.5075167 80.80179 -33.97084 37.722404 238.6538 -3.5075167 0 643500 -3.507575 -3.507575 1.8622049 2.3197087 0.34843036 2.9184756 -3.507575 0 643600 -3.507575 -3.507575 -0.25699311 -0.22415953 -0.47780975 -0.069010054 -3.507575 0 643700 -3.507575 -3.507575 6.9896855e-05 0.002668041 -0.0022496423 -0.00020870807 -3.507575 0 643795 -3.507575 -3.507575 1.1316639e-06 7.4206132e-07 1.3372145e-06 1.315716e-06 -3.507575 0 Loop time of 1.3146 on 1 procs for 362 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50751667804 -3.50757503715 -3.50757503715 Force two-norm initial, final = 0.0218557 6.86455e-09 Force max component initial, final = 0.0175853 1.36838e-09 Final line search alpha, max atom move = 0.5 6.84188e-10 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043794 | 0.043794 | 0.043794 | 0.0 | 3.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.03 Other | | 0.1664 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 643795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643795 -3.506734 -3.506734 60.480098 -25.142809 27.942614 178.64049 -3.506734 0 643800 -3.5067573 -3.5067573 -5.9254754 -4.9795793 14.068676 -26.865523 -3.5067573 0 643900 -3.5067667 -3.5067667 0.2104869 0.11354317 -0.0079289536 0.52584649 -3.5067667 0 644000 -3.5067667 -3.5067667 0.021514013 0.01316466 -0.0099760566 0.061353437 -3.5067667 0 644100 -3.5067667 -3.5067667 0.00085512382 -0.00023214421 0.0010578848 0.0017396309 -3.5067667 0 644151 -3.5067667 -3.5067667 7.5818896e-07 5.7760314e-07 1.0065104e-06 6.9045339e-07 -3.5067667 0 Loop time of 1.33466 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50673399943 -3.50676668292 -3.50676668292 Force two-norm initial, final = 0.0162891 5.92236e-09 Force max component initial, final = 0.0131665 1.18564e-09 Final line search alpha, max atom move = 0.5 5.92822e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053401 | 0.053401 | 0.053401 | 0.0 | 4.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.03 Other | | 0.1393 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 644151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644151 -3.5062331 -3.5062331 35.643961 -19.104665 16.172485 109.86406 -3.5062331 0 644200 -3.5062464 -3.5062464 -0.57100782 1.9189351 0.95628312 -4.5882416 -3.5062464 0 644291 -3.5062464 -3.5062464 0.00039428782 0.00019747074 -2.9445533e-05 0.0010148383 -3.5062464 0 Loop time of 0.554659 on 1 procs for 140 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50623308395 -3.50624641608 -3.50624641608 Force two-norm initial, final = 0.0101495 1.42688e-07 Force max component initial, final = 0.00809896 7.48112e-08 Final line search alpha, max atom move = 1 7.48112e-08 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46274 | 0.46274 | 0.46274 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043664 | 0.043664 | 0.043664 | 0.0 | 7.87 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Other | | 0.04805 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 644291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644291 -3.5060151 -3.5060151 15.517137 -6.9956619 6.9927888 46.554284 -3.5060151 0 644300 -3.5060174 -3.5060174 -1.0391747 -4.6530639 0.66062883 0.87491088 -3.5060174 0 644400 -3.5060176 -3.5060176 -0.010681264 -0.072361513 0.12300718 -0.082689456 -3.5060176 0 644500 -3.5060176 -3.5060176 0.0024532854 0.0043113585 0.0010508316 0.001997666 -3.5060176 0 644586 -3.5060176 -3.5060176 3.1296499e-06 7.1407812e-06 -4.246e-06 6.4941685e-06 -3.5060176 0 Loop time of 1.1086 on 1 procs for 295 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50601506635 -3.50601764942 -3.50601764942 Force two-norm initial, final = 0.00434905 8.27901e-10 Force max component initial, final = 0.0034323 5.26497e-10 Final line search alpha, max atom move = 1 5.26497e-10 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96205 | 0.96205 | 0.96205 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 2.11 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.03 Other | | 0.1228 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 644586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644586 -3.506078 -3.506078 -5.3222045 0.45531855 -2.280243 -14.141689 -3.506078 0 644600 -3.5060782 -3.5060782 -0.35191324 -2.1198224 -1.2102567 2.2743394 -3.5060782 0 644700 -3.5060782 -3.5060782 -0.00030108763 -0.041634436 -0.024246226 0.064977399 -3.5060782 0 644800 -3.5060782 -3.5060782 0.001129195 0.00049492088 0.00059468208 0.0022979822 -3.5060782 0 644825 -3.5060782 -3.5060782 0.00080977233 0.00045543071 0.00070627751 0.0012676088 -3.5060782 0 Loop time of 0.865875 on 1 procs for 239 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5060780456 -3.50607822772 -3.50607822772 Force two-norm initial, final = 0.00123584 1.14179e-07 Force max component initial, final = 0.00104267 9.34614e-08 Final line search alpha, max atom move = 1 9.34614e-08 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6969 | 0.6969 | 0.6969 | 0.0 | 80.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074666 | 0.074666 | 0.074666 | 0.0 | 8.62 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Other | | 0.09394 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 644825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644825 -3.5064241 -3.5064241 -21.796803 13.780175 -10.292197 -68.878386 -3.5064241 0 644900 -3.5064297 -3.5064297 0.77097501 0.54849941 0.93327281 0.83115281 -3.5064297 0 645000 -3.5064298 -3.5064298 0.15244361 0.10192061 0.19512363 0.16028658 -3.5064298 0 645100 -3.5064298 -3.5064298 0.010245095 0.0052546332 0.013268325 0.012212328 -3.5064298 0 645182 -3.5064298 -3.5064298 9.8799745e-06 1.319917e-05 1.2857296e-05 3.5834566e-06 -3.5064298 0 Loop time of 1.32987 on 1 procs for 357 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5064240803 -3.50642975458 -3.50642975458 Force two-norm initial, final = 0.00642619 2.51145e-08 Force max component initial, final = 0.00507836 4.73045e-09 Final line search alpha, max atom move = 0.5 2.36522e-09 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056035 | 0.056035 | 0.056035 | 0.0 | 4.21 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.03 Other | | 0.1518 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 645182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645182 -3.507051 -3.507051 -43.660364 20.142587 -19.597221 -131.52646 -3.507051 0 645200 -3.5070691 -3.5070691 -12.054633 -6.0852937 -22.9307 -7.1479062 -3.5070691 0 645300 -3.5070704 -3.5070704 0.5697611 1.0553925 -0.58836549 1.2422563 -3.5070704 0 645400 -3.5070704 -3.5070704 0.046143561 0.054764316 0.019212124 0.064454242 -3.5070704 0 645500 -3.5070704 -3.5070704 0.0050542541 0.0065936268 0.0025770933 0.0059920421 -3.5070704 0 645514 -3.5070704 -3.5070704 -0.00097624591 -0.0023645127 -0.00046565477 -9.8570306e-05 -3.5070704 0 Loop time of 1.20999 on 1 procs for 332 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 = -3.50705101513 -3.50707039794 -3.50707039794 Force two-norm initial, final = 0.0119968 2.05429e-07 Force max component initial, final = 0.00969662 1.74291e-07 Final line search alpha, max atom move = 1 1.74291e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93879 | 0.93879 | 0.93879 | 0.0 | 77.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097574 | 0.097574 | 0.097574 | 0.0 | 8.06 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.012459 | 0.012459 | 0.012459 | 0.0 | 1.03 Other | | 0.1611 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 645514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645514 -3.5079552 -3.5079552 -62.146538 26.210037 -27.428279 -185.22137 -3.5079552 0 645600 -3.5079948 -3.5079948 -0.86727873 -1.2925228 -1.1223905 -0.1869229 -3.5079948 0 645700 -3.5079948 -3.5079948 -0.23695396 -0.36586209 -0.1700186 -0.17498119 -3.5079948 0 645800 -3.5079948 -3.5079948 -0.0028015135 -0.0021565591 -0.0028347557 -0.0034132258 -3.5079948 0 645874 -3.5079948 -3.5079948 9.1152091e-07 0.00037519988 -9.5670185e-06 -0.0003628983 -3.5079948 0 Loop time of 1.31381 on 1 procs for 360 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50795517307 -3.50799478879 -3.50799478879 Force two-norm initial, final = 0.0169284 4.02651e-08 Force max component initial, final = 0.0136532 2.76502e-08 Final line search alpha, max atom move = 1 2.76502e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 81.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088318 | 0.088318 | 0.088318 | 0.0 | 6.72 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1497 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 645874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645874 -3.5091249 -3.5091249 -78.984121 34.205818 -35.784345 -235.37384 -3.5091249 0 645900 -3.5091875 -3.5091875 10.437023 -2.5983555 6.9036478 27.005776 -3.5091875 0 646000 -3.5091898 -3.5091898 0.1710496 -0.084414995 -0.39313741 0.99070122 -3.5091898 0 646100 -3.5091898 -3.5091898 0.022012234 0.02225878 0.028841871 0.014936049 -3.5091898 0 646200 -3.5091898 -3.5091898 -0.00024593491 0.0027184974 0.0010659752 -0.0045222774 -3.5091898 0 646230 -3.5091898 -3.5091898 1.8201617e-05 1.2115827e-05 2.6348649e-05 1.6140375e-05 -3.5091898 0 Loop time of 1.30759 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50912485015 -3.50918979416 -3.50918979416 Force two-norm initial, final = 0.0215358 6.42414e-08 Force max component initial, final = 0.0173464 1.28276e-08 Final line search alpha, max atom move = 0.5 6.41382e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 84.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076195 | 0.076195 | 0.076195 | 0.0 | 5.83 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.03 Other | | 0.1224 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 646230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646230 -3.5105318 -3.5105318 -93.475262 41.670595 -45.394987 -276.70139 -3.5105318 0 646300 -3.5106233 -3.5106233 0.13632615 0.81079077 -1.8131464 1.411334 -3.5106233 0 646400 -3.5106233 -3.5106233 -0.00029450194 0.004045097 0.0010094734 -0.0059380763 -3.5106233 0 646500 -3.5106233 -3.5106233 8.245381e-06 -2.2060193e-05 -2.2812571e-06 4.9077593e-05 -3.5106233 0 646600 -3.5106233 -3.5106233 -1.0301397e-07 1.5170281e-07 -1.8591943e-06 1.3984496e-06 -3.5106233 0 646680 -3.5106233 -3.5106233 -1.3778867e-08 -2.2896022e-08 -4.2665989e-08 2.422541e-08 -3.5106233 0 Loop time of 1.71159 on 1 procs for 450 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51053176609 -3.51062334786 -3.51062334786 Force two-norm initial, final = 0.0254046 7.60712e-12 Force max component initial, final = 0.0203866 3.14268e-12 Final line search alpha, max atom move = 1 3.14268e-12 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052397 | 0.052397 | 0.052397 | 0.0 | 3.06 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.03 Other | | 0.1677 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 646680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646680 -3.5121169 -3.5121169 -105.30989 46.709469 -53.472525 -309.16662 -3.5121169 0 646700 -3.5122231 -3.5122231 -14.903739 -5.3128978 -24.242219 -15.1561 -3.5122231 0 646800 -3.5122308 -3.5122308 0.4437405 -1.1226286 1.1730705 1.2807796 -3.5122308 0 646900 -3.5122308 -3.5122308 0.0011247219 0.0065024468 -0.0055484866 0.0024202055 -3.5122308 0 647000 -3.5122308 -3.5122308 3.7178478e-05 0.00018765207 -6.6426849e-05 -9.6897855e-06 -3.5122308 0 647035 -3.5122308 -3.5122308 -1.618057e-07 -7.5968069e-06 -1.4641654e-05 2.1753043e-05 -3.5122308 0 Loop time of 1.33093 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51211691613 -3.5122307775 -3.5122307775 Force two-norm initial, final = 0.0283382 7.74856e-09 Force max component initial, final = 0.0227714 1.76522e-09 Final line search alpha, max atom move = 0.5 8.8261e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043276 | 0.043276 | 0.043276 | 0.0 | 3.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.03 Other | | 0.1657 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 647035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647035 -3.5137726 -3.5137726 -105.02131 53.231859 -59.443673 -308.85211 -3.5137726 0 647100 -3.5138908 -3.5138908 4.6388375 2.2235163 6.092865 5.6001312 -3.5138908 0 647200 -3.5138911 -3.5138911 0.25577162 0.25250247 0.17485199 0.3399604 -3.5138911 0 647300 -3.5138911 -3.5138911 0.002742346 0.0036089432 0.0011770737 0.003441021 -3.5138911 0 647391 -3.5138911 -3.5138911 -2.8979156e-08 -4.847712e-06 3.559947e-06 1.2008275e-06 -3.5138911 0 Loop time of 1.33636 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51377259041 -3.51389111827 -3.51389111827 Force two-norm initial, final = 0.0286678 8.76527e-09 Force max component initial, final = 0.0227404 1.79765e-09 Final line search alpha, max atom move = 0.5 8.98826e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088375 | 0.088375 | 0.088375 | 0.0 | 6.61 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.03 Other | | 0.1661 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 647391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647391 -3.5153029 -3.5153029 -94.991241 57.117511 -62.844784 -279.24645 -3.5153029 0 647400 -3.515385 -3.515385 28.912502 47.251814 36.558238 2.9274562 -3.515385 0 647500 -3.5154019 -3.5154019 -0.21896274 0.29986835 -1.0438648 0.087108221 -3.5154019 0 647600 -3.515402 -3.515402 -0.0036747358 -0.097732178 0.06176298 0.02494499 -3.515402 0 647700 -3.515402 -3.515402 0.00075618754 0.0019706364 0.00052740454 -0.00022947833 -3.515402 0 647746 -3.515402 -3.515402 -2.498824e-07 -8.790205e-06 -2.4369714e-06 1.0477529e-05 -3.515402 0 Loop time of 1.32668 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51530291178 -3.51540197123 -3.51540197123 Force two-norm initial, final = 0.0262096 4.18586e-09 Force max component initial, final = 0.0205536 9.64444e-10 Final line search alpha, max atom move = 0.5 4.82222e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 2.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.03 Other | | 0.1835 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 647746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647746 -3.5164318 -3.5164318 -68.618595 58.00323 -61.785687 -202.07333 -3.5164318 0 647800 -3.5164828 -3.5164828 -12.847035 -17.679995 -4.3575614 -16.503548 -3.5164828 0 647900 -3.5164832 -3.5164832 -0.18588772 -0.0026856243 -0.23422247 -0.32075507 -3.5164832 0 648000 -3.5164832 -3.5164832 -0.018475624 -0.021249098 -0.00084104299 -0.03333673 -3.5164832 0 648100 -3.5164832 -3.5164832 1.472055e-06 3.6010873e-05 -6.1135718e-05 2.954101e-05 -3.5164832 0 648101 -3.5164832 -3.5164832 1.472055e-06 3.6010873e-05 -6.1135718e-05 2.954101e-05 -3.5164832 0 Loop time of 1.27596 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51643176425 -3.51648322138 -3.51648322138 Force two-norm initial, final = 0.0194978 1.48804e-08 Force max component initial, final = 0.0148688 4.49804e-09 Final line search alpha, max atom move = 0.5 2.24902e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99408 | 0.99408 | 0.99408 | 0.0 | 77.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 8.47 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.03 Other | | 0.1732 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 648101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648101 -3.5168263 -3.5168263 -21.862881 57.046834 -53.612821 -69.022655 -3.5168263 0 648200 -3.5168327 -3.5168327 0.093860744 0.29703602 0.084847299 -0.10030109 -3.5168327 0 648300 -3.5168327 -3.5168327 0.00070662127 0.00071426114 7.8117405e-05 0.0013274853 -3.5168327 0 648400 -3.5168327 -3.5168327 -2.0023862e-05 -4.6225021e-05 -2.4795145e-05 1.0948578e-05 -3.5168327 0 648477 -3.5168327 -3.5168327 7.1106671e-10 6.0059832e-08 -7.7328808e-08 1.9402176e-08 -3.5168327 0 Loop time of 1.23083 on 1 procs for 376 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51682633239 -3.51683267651 -3.51683267651 Force two-norm initial, final = 0.00855608 2.41357e-11 Force max component initial, final = 0.00507773 5.68904e-12 Final line search alpha, max atom move = 0.5 2.84452e-12 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063592 | 0.063592 | 0.063592 | 0.0 | 5.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.04 Other | | 0.1434 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 648477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648477 -3.5162547 -3.5162547 39.82334 51.068363 -40.198669 108.60033 -3.5162547 0 648500 -3.5162677 -3.5162677 -0.86738124 -1.2935875 1.2052751 -2.5138313 -3.5162677 0 648600 -3.5162683 -3.5162683 -0.069423595 -0.12597259 0.20217677 -0.28447497 -3.5162683 0 648700 -3.5162683 -3.5162683 -6.1444743e-05 -0.00014562193 -0.00011005189 7.1339598e-05 -3.5162683 0 648800 -3.5162683 -3.5162683 1.436329e-06 3.7235576e-06 8.7293907e-07 -2.8750963e-07 -3.5162683 0 648832 -3.5162683 -3.5162683 -6.0424646e-09 2.7309966e-08 -2.2281241e-08 -2.3156119e-08 -3.5162683 0 Loop time of 1.26552 on 1 procs for 355 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51625473055 -3.51626828075 -3.51626828075 Force two-norm initial, final = 0.0110087 2.26288e-11 Force max component initial, final = 0.00798879 4.69399e-12 Final line search alpha, max atom move = 0.5 2.34699e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 3.39 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.03 Other | | 0.1582 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 648832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648832 -3.5147523 -3.5147523 101.022 36.297793 -22.99174 289.75993 -3.5147523 0 648900 -3.5148437 -3.5148437 2.0833556 1.5873971 2.6189416 2.043728 -3.5148437 0 649000 -3.5148438 -3.5148438 0.15172984 0.15546087 0.39083432 -0.09110569 -3.5148438 0 649100 -3.5148438 -3.5148438 0.0037019276 0.0070887031 0.001443636 0.0025734437 -3.5148438 0 649188 -3.5148438 -3.5148438 1.612681e-06 3.40966e-07 6.6289229e-08 4.4307879e-06 -3.5148438 0 Loop time of 1.05274 on 1 procs for 356 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51475231196 -3.51484377943 -3.51484377943 Force two-norm initial, final = 0.0267188 1.11119e-08 Force max component initial, final = 0.0213175 2.58453e-09 Final line search alpha, max atom move = 0.5 1.29227e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90463 | 0.90463 | 0.90463 | 0.0 | 85.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031183 | 0.031183 | 0.031183 | 0.0 | 2.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.04 Other | | 0.1164 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 649188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649188 -3.5126213 -3.5126213 149.7574 20.290246 -4.6949612 433.67691 -3.5126213 0 649200 -3.5127891 -3.5127891 33.662164 25.570634 44.85525 30.560608 -3.5127891 0 649300 -3.5128163 -3.5128163 1.2705719 -1.3727614 2.1351213 3.049356 -3.5128163 0 649400 -3.5128163 -3.5128163 0.020555355 -0.0058708396 0.0084644025 0.059072501 -3.5128163 0 649446 -3.5128163 -3.5128163 0.0013469856 0.0037149967 0.0001851412 0.00014081883 -3.5128163 0 Loop time of 0.922993 on 1 procs for 258 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51262126662 -3.51281632566 -3.51281632566 Force two-norm initial, final = 0.0396282 3.79565e-07 Force max component initial, final = 0.0319141 2.73526e-07 Final line search alpha, max atom move = 1 2.73526e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79345 | 0.79345 | 0.79345 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 4.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.04 Other | | 0.09052 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 649446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649446 -3.5102433 -3.5102433 172.32153 -2.0105964 6.6516384 512.32354 -3.5102433 0 649500 -3.5105047 -3.5105047 -14.106829 -26.660224 -14.125944 -1.5343198 -3.5105047 0 649600 -3.5105052 -3.5105052 -0.039881461 -0.16237911 0.028101338 0.014633388 -3.5105052 0 649700 -3.5105052 -3.5105052 -0.00022600543 -0.00022587454 3.8159869e-05 -0.00049030161 -3.5105052 0 649772 -3.5105052 -3.5105052 -4.3615542e-06 5.5745433e-06 -4.6520794e-06 -1.4007126e-05 -3.5105052 0 Loop time of 1.22656 on 1 procs for 326 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51024330607 -3.51050519364 -3.51050519364 Force two-norm initial, final = 0.0466605 1.37613e-09 Force max component initial, final = 0.0377173 1.03113e-09 Final line search alpha, max atom move = 1 1.03113e-09 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99066 | 0.99066 | 0.99066 | 0.0 | 80.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067636 | 0.067636 | 0.067636 | 0.0 | 5.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.03 Other | | 0.1678 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 649772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649772 -3.5078911 -3.5078911 178.90498 -12.990616 13.212019 536.49355 -3.5078911 0 649800 -3.5081586 -3.5081586 -5.3716001 -13.541818 16.106667 -18.67965 -3.5081586 0 649900 -3.508169 -3.508169 -2.2252061 -3.2038813 -0.88941602 -2.5823211 -3.508169 0 650000 -3.5081691 -3.5081691 -0.06801746 -0.32706222 -0.17776651 0.30077635 -3.5081691 0 650100 -3.5081691 -3.5081691 0.0077428731 0.012566213 -0.0052741346 0.015936541 -3.5081691 0 650128 -3.5081691 -3.5081691 1.7691904e-05 7.7522751e-05 -4.6472278e-05 2.202524e-05 -3.5081691 0 Loop time of 0.757055 on 1 procs for 356 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50789113941 -3.50816907785 -3.50816907785 Force two-norm initial, final = 0.0486078 1.09924e-07 Force max component initial, final = 0.039516 2.70509e-08 Final line search alpha, max atom move = 0.5 1.35254e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63306 | 0.63306 | 0.63306 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029515 | 0.029515 | 0.029515 | 0.0 | 3.90 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.05 Other | | 0.09398 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 650128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650128 -3.5057172 -3.5057172 169.7402 -22.840269 15.826246 516.23462 -3.5057172 0 650200 -3.5059705 -3.5059705 -3.8120843 -0.82162714 -5.3129844 -5.3016412 -3.5059705 0 650300 -3.5059709 -3.5059709 0.2619763 -0.46953083 1.4901725 -0.23471282 -3.5059709 0 650400 -3.5059709 -3.5059709 0.041561638 0.036106105 0.019498833 0.069079978 -3.5059709 0 650483 -3.5059709 -3.5059709 -0.00025863021 0.00059404262 -0.0014014876 3.1554383e-05 -3.5059709 0 Loop time of 0.857058 on 1 procs for 355 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50571719353 -3.50597091903 -3.50597091903 Force two-norm initial, final = 0.0465947 2.22567e-07 Force max component initial, final = 0.0380434 1.03327e-07 Final line search alpha, max atom move = 0.5 5.16637e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70683 | 0.70683 | 0.70683 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043724 | 0.043724 | 0.043724 | 0.0 | 5.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.05 Other | | 0.106 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 650483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650483 -3.5067486 -3.5067486 -54.620627 -11.680737 15.126926 -167.30807 -3.5067486 0 650500 -3.5067782 -3.5067782 3.0398141 7.8464206 22.475059 -21.202037 -3.5067782 0 650600 -3.5067803 -3.5067803 0.18990369 0.26780577 0.14446921 0.15743608 -3.5067803 0 650700 -3.5067803 -3.5067803 0.0032049433 0.0048301318 -0.0048565695 0.0096412676 -3.5067803 0 650800 -3.5067803 -3.5067803 -4.9112008e-06 -8.1398772e-05 0.00012639263 -5.9727461e-05 -3.5067803 0 650839 -3.5067803 -3.5067803 -1.6394149e-07 -2.8952477e-07 -4.8389699e-08 -1.5391e-07 -3.5067803 0 Loop time of 1.27493 on 1 procs for 356 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50674860739 -3.50678033347 -3.50678033347 Force two-norm initial, final = 0.0150961 4.722e-10 Force max component initial, final = 0.0123359 9.01746e-11 Final line search alpha, max atom move = 0.5 4.50873e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 2.32 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.03 Other | | 0.139 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 650839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650839 -3.5046177 -3.5046177 152.02115 -30.552674 19.513323 467.1028 -3.5046177 0 650900 -3.5048227 -3.5048227 0.17661405 -2.1028999 -3.6602958 6.2930378 -3.5048227 0 651000 -3.5048231 -3.5048231 0.047885491 0.87907703 -0.046912292 -0.68850827 -3.5048231 0 651100 -3.5048231 -3.5048231 0.033713494 0.24945704 0.11743442 -0.26575097 -3.5048231 0 651200 -3.5048231 -3.5048231 -0.008491078 -0.01579641 -0.0014185557 -0.0082582687 -3.5048231 0 651300 -3.5048231 -3.5048231 -0.00042675649 -0.00053253202 -0.00052470475 -0.00022303271 -3.5048231 0 651400 -3.5048231 -3.5048231 -1.0861688e-07 -4.5352581e-08 -2.1459377e-08 -2.5903867e-07 -3.5048231 0 651460 -3.5048231 -3.5048231 -7.564131e-09 3.2595604e-08 1.668532e-08 -7.1973318e-08 -3.5048231 0 Loop time of 1.74543 on 1 procs for 621 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 = -3.50461769141 -3.50482311444 -3.50482311444 Force two-norm initial, final = 0.0419712 6.02156e-12 Force max component initial, final = 0.0344336 5.30552e-12 Final line search alpha, max atom move = 1 5.30552e-12 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4977 | 1.4977 | 1.4977 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067594 | 0.067594 | 0.067594 | 0.0 | 3.87 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.1793 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 651460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651460 -3.5029667 -3.5029667 133.52695 -29.800286 19.367054 411.01409 -3.5029667 0 651500 -3.5031237 -3.5031237 13.309001 7.2418381 43.331222 -10.646056 -3.5031237 0 651600 -3.503126 -3.503126 0.15987008 0.083282825 0.17910768 0.21721972 -3.503126 0 651700 -3.503126 -3.503126 8.4674122e-05 0.00035535895 -0.00016141619 6.0079605e-05 -3.503126 0 651800 -3.503126 -3.503126 1.2824243e-05 -1.5793999e-06 2.5150367e-05 1.4901763e-05 -3.503126 0 651879 -3.503126 -3.503126 -4.7509396e-08 -7.5802601e-08 -5.3061077e-08 -1.3664509e-08 -3.503126 0 Loop time of 1.62341 on 1 procs for 419 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50296671645 -3.50312602236 -3.50312602236 Force two-norm initial, final = 0.0368186 1.57337e-11 Force max component initial, final = 0.0303131 5.5933e-12 Final line search alpha, max atom move = 0.5 2.79665e-12 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.319 | 1.319 | 1.319 | 0.0 | 81.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074611 | 0.074611 | 0.074611 | 0.0 | 4.60 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.03 Other | | 0.2292 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 651879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651879 -3.5015938 -3.5015938 108.85003 -30.941094 16.426834 341.06435 -3.5015938 0 651900 -3.5016997 -3.5016997 -5.0988614 -3.8044743 -0.36857287 -11.123537 -3.5016997 0 652000 -3.5017066 -3.5017066 -0.305315 -0.066783398 -0.70968062 -0.13948099 -3.5017066 0 652100 -3.5017066 -3.5017066 -0.0023997749 -0.0013125959 -0.0044444627 -0.0014422662 -3.5017066 0 652200 -3.5017066 -3.5017066 -1.5695236e-06 1.7047213e-06 -9.9457173e-07 -5.4187204e-06 -3.5017066 0 652234 -3.5017066 -3.5017066 2.7309818e-08 -1.0770806e-06 -1.2514305e-06 2.4104405e-06 -3.5017066 0 Loop time of 1.25418 on 1 procs for 355 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50159375715 -3.50170659875 -3.50170659875 Force two-norm initial, final = 0.0306315 2.53989e-10 Force max component initial, final = 0.0251648 1.77849e-10 Final line search alpha, max atom move = 0.5 8.89243e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051733 | 0.051733 | 0.051733 | 0.0 | 4.12 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.03 Other | | 0.1555 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 652234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652234 -3.5004924 -3.5004924 88.535908 -25.597708 14.447666 276.75777 -3.5004924 0 652300 -3.5005668 -3.5005668 -0.52017498 -0.10686622 -0.7764695 -0.67718923 -3.5005668 0 652400 -3.5005668 -3.5005668 0.011536658 0.020035613 0.016903092 -0.0023287324 -3.5005668 0 652500 -3.5005668 -3.5005668 0.00034343508 4.806082e-05 -0.00021014676 0.0011923912 -3.5005668 0 652589 -3.5005668 -3.5005668 4.2251557e-09 -1.4811969e-06 -2.9288515e-06 4.4227239e-06 -3.5005668 0 Loop time of 0.882401 on 1 procs for 355 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50049239543 -3.50056684577 -3.50056684577 Force two-norm initial, final = 0.0247553 5.05171e-10 Force max component initial, final = 0.0204274 3.2644e-10 Final line search alpha, max atom move = 0.5 1.6322e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69397 | 0.69397 | 0.69397 | 0.0 | 78.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058853 | 0.058853 | 0.058853 | 0.0 | 6.67 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.04 Other | | 0.1291 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 652589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652589 -3.4996586 -3.4996586 65.841428 -21.038647 9.4893039 209.07363 -3.4996586 0 652600 -3.4996957 -3.4996957 1.3895221 -9.675461 41.533582 -27.689555 -3.4996957 0 652700 -3.4997018 -3.4997018 -1.0179718 -2.049032 -1.5151435 0.51026005 -3.4997018 0 652800 -3.4997018 -3.4997018 -0.0020150365 -0.00084270149 -0.0019417131 -0.0032606948 -3.4997018 0 652900 -3.4997018 -3.4997018 -1.6565407e-05 -4.0180015e-06 2.211181e-05 -6.7790029e-05 -3.4997018 0 653000 -3.4997018 -3.4997018 6.5113169e-07 7.3587897e-07 6.1420796e-07 6.0330812e-07 -3.4997018 0 653100 -3.4997018 -3.4997018 -5.8677034e-09 2.944635e-08 6.1647414e-10 -4.7665935e-08 -3.4997018 0 653148 -3.4997018 -3.4997018 4.7230474e-10 2.2649675e-09 1.1575098e-09 -2.005563e-09 -3.4997018 0 Loop time of 1.69975 on 1 procs for 559 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49965856511 -3.49970176818 -3.49970176818 Force two-norm initial, final = 0.0186881 3.0603e-13 Force max component initial, final = 0.0154363 1.67269e-13 Final line search alpha, max atom move = 1 1.67269e-13 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076918 | 0.076918 | 0.076918 | 0.0 | 4.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.04 Other | | 0.1568 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 653148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653148 -3.4990848 -3.4990848 44.566391 -16.2722 6.1183795 143.85299 -3.4990848 0 653200 -3.4991055 -3.4991055 1.7795901 1.7373491 2.2568621 1.344559 -3.4991055 0 653283 -3.4991055 -3.4991055 -0.00023029788 3.0496772e-05 0.00043826806 -0.0011596585 -3.4991055 0 Loop time of 0.511044 on 1 procs for 135 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49908482165 -3.49910552531 -3.49910552531 Force two-norm initial, final = 0.0128423 1.89039e-07 Force max component initial, final = 0.0106234 8.56393e-08 Final line search alpha, max atom move = 1 8.56393e-08 Iterations, force evaluations = 135 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43687 | 0.43687 | 0.43687 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010934 | 0.010934 | 0.010934 | 0.0 | 2.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Other | | 0.06305 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 653283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653283 -3.4987648 -3.4987648 27.109663 -5.5573745 4.4869424 82.399422 -3.4987648 0 653300 -3.498771 -3.498771 2.9737164 3.2177954 -10.81213 16.515484 -3.498771 0 653400 -3.4987715 -3.4987715 0.012724794 0.079901663 0.0082444003 -0.049971681 -3.4987715 0 653500 -3.4987715 -3.4987715 8.5496413e-06 -8.7421046e-06 -7.3172569e-06 4.1708285e-05 -3.4987715 0 653600 -3.4987715 -3.4987715 6.1011804e-08 9.5113479e-08 6.1564306e-07 -5.2772112e-07 -3.4987715 0 653685 -3.4987715 -3.4987715 5.2496183e-08 -7.2992496e-08 1.8139343e-07 4.9087612e-08 -3.4987715 0 Loop time of 1.48803 on 1 procs for 402 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49876478419 -3.49877146835 -3.49877146835 Force two-norm initial, final = 0.00727978 1.50887e-11 Force max component initial, final = 0.00608607 1.3399e-11 Final line search alpha, max atom move = 1 1.3399e-11 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2653 | 1.2653 | 1.2653 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 2.14 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.03 Other | | 0.1902 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 653685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653685 -3.4986962 -3.4986962 4.8767161 -2.258197 0.52242579 16.36592 -3.4986962 0 653700 -3.4986965 -3.4986965 -0.12563184 2.8746195 -1.3248973 -1.9266177 -3.4986965 0 653800 -3.4986965 -3.4986965 -0.0062616272 -0.013716636 -0.0046460268 -0.00042221851 -3.4986965 0 653900 -3.4986965 -3.4986965 -6.9893832e-05 0.0002734299 -0.00051805082 3.4939424e-05 -3.4986965 0 654000 -3.4986965 -3.4986965 1.2199194e-06 -3.1041479e-06 2.0478215e-06 4.7160845e-06 -3.4986965 0 654040 -3.4986965 -3.4986965 -7.6088522e-09 3.4958316e-07 3.5766807e-08 -4.0817652e-07 -3.4986965 0 Loop time of 1.33909 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49869615306 -3.49869646995 -3.49869646995 Force two-norm initial, final = 0.00150554 1.398e-10 Force max component initial, final = 0.00120891 3.10551e-11 Final line search alpha, max atom move = 0.5 1.55275e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 2.08 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.03 Other | | 0.1999 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 654040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654040 -3.4988779 -3.4988779 -12.185663 5.9656449 -1.1086284 -41.414006 -3.4988779 0 654100 -3.4988797 -3.4988797 -0.4891468 -0.72749157 -0.88324281 0.14329398 -3.4988797 0 654200 -3.4988797 -3.4988797 0.0032227919 0.0027939182 0.0092456224 -0.0023711651 -3.4988797 0 654300 -3.4988797 -3.4988797 -3.3837773e-05 -4.5796336e-05 -6.8460405e-05 1.2743422e-05 -3.4988797 0 654395 -3.4988797 -3.4988797 9.8696412e-09 3.2028663e-07 -5.7177984e-07 2.8110213e-07 -3.4988797 0 Loop time of 1.07251 on 1 procs for 355 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49887786821 -3.49887971102 -3.49887971102 Force two-norm initial, final = 0.00371756 1.11602e-10 Force max component initial, final = 0.00305922 4.22351e-11 Final line search alpha, max atom move = 0.5 2.11176e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93255 | 0.93255 | 0.93255 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043692 | 0.043692 | 0.043692 | 0.0 | 4.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.04 Other | | 0.09576 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 654395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654395 -3.4993114 -3.4993114 -31.498696 11.216486 -4.5699074 -101.14267 -3.4993114 0 654400 -3.499319 -3.499319 -18.0387 -8.278345 -19.866891 -25.970865 -3.499319 0 654500 -3.4993223 -3.4993223 -0.16991967 -0.40443357 -0.08834867 -0.016976777 -3.4993223 0 654555 -3.4993223 -3.4993223 0.0038963775 0.0042549103 0.0024384462 0.004995776 -3.4993223 0 Loop time of 0.39199 on 1 procs for 160 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 = -3.49931135711 -3.49932232233 -3.49932232233 Force two-norm initial, final = 0.00901249 6.87089e-07 Force max component initial, final = 0.00747098 3.69017e-07 Final line search alpha, max atom move = 1 3.69017e-07 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32841 | 0.32841 | 0.32841 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02848 | 0.02848 | 0.02848 | 0.0 | 7.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.05 Other | | 0.03486 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 654555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654555 -3.5000011 -3.5000011 -49.700586 16.055899 -6.7066877 -158.45097 -3.5000011 0 654600 -3.5000283 -3.5000283 -4.1615561 -10.223483 -1.1155424 -1.1456431 -3.5000283 0 654700 -3.5000285 -3.5000285 -0.0084372847 0.51013673 -0.32155711 -0.21389147 -3.5000285 0 654800 -3.5000285 -3.5000285 -2.0517425e-05 0.00025941372 -0.0006473338 0.00032636781 -3.5000285 0 654888 -3.5000285 -3.5000285 -1.6489483e-06 -7.9960539e-05 1.0558865e-05 6.4454829e-05 -3.5000285 0 Loop time of 0.618989 on 1 procs for 333 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 = -3.50000105485 -3.50002852783 -3.50002852783 Force two-norm initial, final = 0.0141216 8.74245e-09 Force max component initial, final = 0.0117027 5.90442e-09 Final line search alpha, max atom move = 1 5.90442e-09 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52015 | 0.52015 | 0.52015 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 4.14 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.06 Other | | 0.07277 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 654888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654888 -3.5009536 -3.5009536 -68.386737 18.97197 -9.812382 -214.3198 -3.5009536 0 654900 -3.5009986 -3.5009986 8.6811086 4.4244487 26.105631 -4.4867536 -3.5009986 0 655000 -3.5010049 -3.5010049 0.23363427 0.5460698 -0.20411056 0.35894358 -3.5010049 0 655100 -3.5010049 -3.5010049 -0.0012707685 -0.0024825234 0.0028743249 -0.0042041069 -3.5010049 0 655200 -3.5010049 -3.5010049 -2.6165419e-06 -1.2486213e-05 -4.3235415e-06 8.9601287e-06 -3.5010049 0 655225 -3.5010049 -3.5010049 5.6704452e-07 1.7049333e-06 -2.9138967e-06 2.910097e-06 -3.5010049 0 Loop time of 0.713447 on 1 procs for 337 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50095358561 -3.50100491032 -3.50100491032 Force two-norm initial, final = 0.0191121 5.68756e-10 Force max component initial, final = 0.015826 2.1512e-10 Final line search alpha, max atom move = 1 2.1512e-10 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61467 | 0.61467 | 0.61467 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 3.64 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.05 Other | | 0.07234 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 655225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655225 -3.5021758 -3.5021758 -85.531165 23.365071 -12.085533 -267.87303 -3.5021758 0 655300 -3.5022575 -3.5022575 -0.52235334 -3.3511142 -0.39346481 2.177519 -3.5022575 0 655400 -3.5022577 -3.5022577 -0.51299199 -0.49436693 -0.71399098 -0.33061805 -3.5022577 0 655500 -3.5022577 -3.5022577 -0.08754584 -0.091065317 -0.060278255 -0.11129395 -3.5022577 0 655600 -3.5022577 -3.5022577 -5.1874733e-05 -0.00022514349 0.00020803223 -0.00013851294 -3.5022577 0 655675 -3.5022577 -3.5022577 -3.695404e-06 -5.1921029e-06 1.4146487e-06 -7.3087576e-06 -3.5022577 0 Loop time of 1.35628 on 1 procs for 450 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5021757766 -3.50225771435 -3.50225771435 Force two-norm initial, final = 0.0239278 2.55927e-09 Force max component initial, final = 0.0197754 5.39563e-10 Final line search alpha, max atom move = 0.5 2.69781e-10 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1815 | 1.1815 | 1.1815 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 3.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.04 Other | | 0.1227 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 655675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655675 -3.5036719 -3.5036719 -104.71568 23.564071 -17.124882 -320.58623 -3.5036719 0 655700 -3.5037854 -3.5037854 5.455416 16.976759 -7.2226461 6.612135 -3.5037854 0 655800 -3.5037909 -3.5037909 -0.37628013 -0.36597734 -0.44412718 -0.31873587 -3.5037909 0 655900 -3.5037909 -3.5037909 -0.0091112665 -0.010578398 -0.021263806 0.0045084052 -3.5037909 0 656000 -3.5037909 -3.5037909 -0.00012246325 -1.6528751e-05 -0.00071036725 0.00035950625 -3.5037909 0 656037 -3.5037909 -3.5037909 -1.3859258e-07 4.2107307e-06 7.4864292e-05 -7.94908e-05 -3.5037909 0 Loop time of 0.902343 on 1 procs for 362 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50367188471 -3.50379088446 -3.50379088446 Force two-norm initial, final = 0.0286341 2.88298e-08 Force max component initial, final = 0.0236592 5.86645e-09 Final line search alpha, max atom move = 0.5 2.93322e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71077 | 0.71077 | 0.71077 | 0.0 | 78.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045932 | 0.045932 | 0.045932 | 0.0 | 5.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Other | | 0.1451 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 656037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656037 -3.5054379 -3.5054379 -120.30819 24.909989 -17.945583 -367.88897 -3.5054379 0 656100 -3.5055957 -3.5055957 -5.2069524 7.5220573 -20.417429 -2.7254852 -3.5055957 0 656200 -3.5055968 -3.5055968 0.66990379 1.0445281 0.22151068 0.74367256 -3.5055968 0 656300 -3.5055968 -3.5055968 -0.04587594 0.072810659 -0.22425598 0.013817503 -3.5055968 0 656400 -3.5055968 -3.5055968 -0.010063332 -0.011308298 -0.018233173 -0.00064852605 -3.5055968 0 656500 -3.5055968 -3.5055968 -5.1892521e-05 8.6074653e-06 -7.8712778e-05 -8.557225e-05 -3.5055968 0 656600 -3.5055968 -3.5055968 -2.9568052e-08 3.290461e-08 -9.4351012e-08 -2.7257755e-08 -3.5055968 0 656693 -3.5055968 -3.5055968 1.7388295e-10 -2.1063878e-09 5.2477914e-10 2.1032576e-09 -3.5055968 0 Loop time of 1.68639 on 1 procs for 656 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50543793194 -3.50559679315 -3.50559679315 Force two-norm initial, final = 0.0328804 2.41965e-13 Force max component initial, final = 0.0271395 1.5531e-13 Final line search alpha, max atom move = 1 1.5531e-13 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06681 | 0.06681 | 0.06681 | 0.0 | 3.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.04 Other | | 0.188 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 656693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656693 -3.5074476 -3.5074476 -131.78946 23.640148 -17.256357 -401.75216 -3.5074476 0 656700 -3.5076015 -3.5076015 16.484035 24.320643 -109.75502 134.88648 -3.5076015 0 656800 -3.5076427 -3.5076427 0.43364316 -0.25865414 -0.27084923 1.8304329 -3.5076427 0 656900 -3.5076428 -3.5076428 0.13974575 0.17904632 0.13824961 0.10194134 -3.5076428 0 657000 -3.5076428 -3.5076428 -0.0016914935 0.020425899 -0.0036047416 -0.021895638 -3.5076428 0 657100 -3.5076428 -3.5076428 9.7869263e-06 -6.4195695e-06 7.0671502e-05 -3.4891154e-05 -3.5076428 0 657200 -3.5076428 -3.5076428 1.7694263e-06 4.3231853e-07 4.0283615e-06 8.4759903e-07 -3.5076428 0 657300 -3.5076428 -3.5076428 2.0765834e-09 1.659153e-08 -4.0170917e-10 -9.9600704e-09 -3.5076428 0 657365 -3.5076428 -3.5076428 1.1110137e-09 1.2937868e-09 -1.9400607e-12 2.0411943e-09 -3.5076428 0 Loop time of 1.40681 on 1 procs for 672 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 = -3.50744761319 -3.50764277784 -3.50764277784 Force two-norm initial, final = 0.0360649 2.20941e-13 Force max component initial, final = 0.0296245 1.50519e-13 Final line search alpha, max atom move = 1 1.50519e-13 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058607 | 0.058607 | 0.058607 | 0.0 | 4.17 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1873 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 657365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657365 -3.5096343 -3.5096343 -138.46087 19.3575 -16.214507 -418.52559 -3.5096343 0 657400 -3.5098455 -3.5098455 -16.179674 -8.0886945 -2.2730682 -38.177258 -3.5098455 0 657500 -3.509853 -3.509853 -0.12857294 -0.60273123 0.029417826 0.18759459 -3.509853 0 657600 -3.5098531 -3.5098531 0.0029651442 0.0039825223 0.0021979008 0.0027150095 -3.5098531 0 657700 -3.5098531 -3.5098531 -0.00014413051 -0.0001753508 -6.3812552e-05 -0.00019322817 -3.5098531 0 657720 -3.5098531 -3.5098531 -3.1613446e-07 1.7624432e-07 1.0827086e-06 -2.2073563e-06 -3.5098531 0 Loop time of 0.890921 on 1 procs for 355 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50963429012 -3.50985305065 -3.50985305065 Force two-norm initial, final = 0.0377817 9.15313e-10 Force max component initial, final = 0.0308464 1.80918e-10 Final line search alpha, max atom move = 0.5 9.04591e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75604 | 0.75604 | 0.75604 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031347 | 0.031347 | 0.031347 | 0.0 | 3.52 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.103 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 657720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657720 -3.5118657 -3.5118657 -139.85488 9.2756136 -13.852492 -414.98776 -3.5118657 0 657800 -3.5120828 -3.5120828 0.65109258 -2.227651 -2.3492152 6.5301439 -3.5120828 0 657900 -3.512083 -3.512083 -0.0014891611 -0.394075 -1.4066753 1.7962829 -3.512083 0 658000 -3.512083 -3.512083 -0.0037772595 -0.012882701 -0.01491432 0.016465243 -3.512083 0 658017 -3.512083 -3.512083 -0.0010677373 0.0024731981 0.0025318073 -0.0082082174 -3.512083 0 Loop time of 1.14567 on 1 procs for 297 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51186573618 -3.51208304005 -3.51208304005 Force two-norm initial, final = 0.0375383 7.32188e-07 Force max component initial, final = 0.0305707 6.04712e-07 Final line search alpha, max atom move = 1 6.04712e-07 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9696 | 0.9696 | 0.9696 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025633 | 0.025633 | 0.025633 | 0.0 | 2.24 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.04 Other | | 0.1499 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 658017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658017 -3.5139265 -3.5139265 -124.50495 -1.2491461 -4.35888 -367.90683 -3.5139265 0 658100 -3.5141005 -3.5141005 2.310544 2.9298557 1.9795136 2.0222628 -3.5141005 0 658200 -3.5141007 -3.5141007 0.32973799 0.22941981 0.26404269 0.49575147 -3.5141007 0 658300 -3.5141007 -3.5141007 0.0027565032 0.011249646 0.0098928002 -0.012872936 -3.5141007 0 658332 -3.5141007 -3.5141007 0.0016311548 0.0023611967 0.0014398396 0.0010924283 -3.5141007 0 Loop time of 1.15527 on 1 procs for 315 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51392645707 -3.51410071621 -3.51410071621 Force two-norm initial, final = 0.0334862 3.07051e-07 Force max component initial, final = 0.0270894 1.73765e-07 Final line search alpha, max atom move = 1 1.73765e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94058 | 0.94058 | 0.94058 | 0.0 | 81.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 3.23 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.03 Other | | 0.177 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 658332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658332 -3.5155075 -3.5155075 -93.526937 -13.960288 6.9650068 -273.58553 -3.5155075 0 658400 -3.5156026 -3.5156026 0.20357538 0.59207687 0.38503019 -0.36638091 -3.5156026 0 658500 -3.5156027 -3.5156027 0.06442829 -0.011221582 -0.051309106 0.25581556 -3.5156027 0 658600 -3.5156027 -3.5156027 0.038160936 0.095503272 0.17291772 -0.15393818 -3.5156027 0 658700 -3.5156027 -3.5156027 -0.0032760331 0.020571732 -0.021769867 -0.0086299644 -3.5156027 0 658800 -3.5156027 -3.5156027 -0.0044025413 -0.0030977771 -0.004846362 -0.0052634848 -3.5156027 0 658900 -3.5156027 -3.5156027 -8.527339e-05 -4.2533144e-05 -0.00012825557 -8.5031458e-05 -3.5156027 0 659000 -3.5156027 -3.5156027 -2.2615083e-06 -1.9347611e-06 -8.797894e-06 3.9481301e-06 -3.5156027 0 659039 -3.5156027 -3.5156027 -2.9066937e-08 4.0195828e-10 4.4563194e-10 -8.8048401e-08 -3.5156027 0 Loop time of 1.4533 on 1 procs for 707 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51550747736 -3.51560268181 -3.51560268181 Force two-norm initial, final = 0.0250389 1.39916e-10 Force max component initial, final = 0.0201361 2.71623e-11 Final line search alpha, max atom move = 0.5 1.35811e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2391 | 1.2391 | 1.2391 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055573 | 0.055573 | 0.055573 | 0.0 | 3.82 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.05 Other | | 0.1577 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 659039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659039 -3.5162798 -3.5162798 -46.251656 -30.528928 21.588858 -129.8149 -3.5162798 0 659100 -3.5163005 -3.5163005 3.1228647 0.65148564 1.8676104 6.849498 -3.5163005 0 659200 -3.5163005 -3.5163005 0.087645162 0.046804454 0.059375631 0.1567554 -3.5163005 0 659300 -3.5163005 -3.5163005 0.00053810081 -0.0011248787 0.0027886532 -4.9472068e-05 -3.5163005 0 659394 -3.5163005 -3.5163005 -1.6666037e-08 -3.2041582e-06 3.4318149e-06 -2.776548e-07 -3.5163005 0 Loop time of 0.876518 on 1 procs for 355 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51627983437 -3.51630051356 -3.51630051356 Force two-norm initial, final = 0.0121953 5.52911e-10 Force max component initial, final = 0.00955168 2.52466e-10 Final line search alpha, max atom move = 0.5 1.26233e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75555 | 0.75555 | 0.75555 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040415 | 0.040415 | 0.040415 | 0.0 | 4.61 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.04 Other | | 0.08007 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 659394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659394 -3.5160786 -3.5160786 12.548713 -45.433108 40.242948 42.836297 -3.5160786 0 659400 -3.5160806 -3.5160806 6.0379927 24.019287 3.5964347 -9.5017438 -3.5160806 0 659500 -3.5160812 -3.5160812 0.22449795 0.53741541 0.40589354 -0.2698151 -3.5160812 0 659574 -3.5160812 -3.5160812 0.00089311117 -0.00065371657 0.0010203691 0.002312681 -3.5160812 0 Loop time of 0.707735 on 1 procs for 180 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51607858996 -3.51608116932 -3.51608116932 Force two-norm initial, final = 0.00597767 2.05208e-07 Force max component initial, final = 0.00334247 1.70138e-07 Final line search alpha, max atom move = 1 1.70138e-07 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61742 | 0.61742 | 0.61742 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 2.27 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.04 Other | | 0.07391 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 659574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659574 -3.5150249 -3.5150249 68.692762 -53.715231 54.008486 205.78503 -3.5150249 0 659600 -3.5150704 -3.5150704 8.2111907 5.8637305 -0.13963894 18.90948 -3.5150704 0 659700 -3.5150726 -3.5150726 0.10900648 0.13089531 0.17091218 0.025211956 -3.5150726 0 659800 -3.5150726 -3.5150726 0.00045353349 0.0025704976 0.0011510619 -0.0023609591 -3.5150726 0 659840 -3.5150726 -3.5150726 -0.0013247365 5.6503676e-05 -0.0018198869 -0.0022108263 -3.5150726 0 Loop time of 0.542678 on 1 procs for 266 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 = -3.51502485652 -3.51507255874 -3.51507255874 Force two-norm initial, final = 0.0196615 2.1518e-07 Force max component initial, final = 0.01514 1.62645e-07 Final line search alpha, max atom move = 1 1.62645e-07 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45415 | 0.45415 | 0.45415 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022386 | 0.022386 | 0.022386 | 0.0 | 4.13 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05 Other | | 0.06577 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 659840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659840 -3.5134483 -3.5134483 109.22048 -56.290425 61.853604 322.09826 -3.5134483 0 659900 -3.5135574 -3.5135574 0.76918934 -0.97685427 3.4117118 -0.12728951 -3.5135574 0 660000 -3.5135575 -3.5135575 0.11110876 0.11830336 0.055315892 0.15970704 -3.5135575 0 660100 -3.5135575 -3.5135575 0.0083049227 0.011546564 0.0076781295 0.0056900747 -3.5135575 0 660195 -3.5135575 -3.5135575 3.116866e-06 -0.00023226729 1.8290296e-05 0.00022332759 -3.5135575 0 Loop time of 0.892071 on 1 procs for 355 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51344834769 -3.51355749172 -3.51355749172 Force two-norm initial, final = 0.0299612 6.83109e-08 Force max component initial, final = 0.0237018 1.70996e-08 Final line search alpha, max atom move = 0.5 8.54981e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74591 | 0.74591 | 0.74591 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032062 | 0.032062 | 0.032062 | 0.0 | 3.59 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.05 Other | | 0.1136 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 660195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660195 -3.5116911 -3.5116911 125.29057 -56.887678 61.773792 370.98558 -3.5116911 0 660200 -3.511794 -3.511794 -22.342455 -31.371131 26.563736 -62.21997 -3.511794 0 660300 -3.5118336 -3.5118336 3.8234716 4.3416544 5.1628022 1.9659582 -3.5118336 0 660400 -3.5118338 -3.5118338 0.09828094 0.076858047 0.25189285 -0.033908073 -3.5118338 0 660500 -3.5118338 -3.5118338 -0.0022127533 -0.010634188 -0.019618687 0.023614615 -3.5118338 0 660553 -3.5118338 -3.5118338 8.1248531e-05 0.00017332994 -3.8525393e-05 0.00010894105 -3.5118338 0 Loop time of 0.744602 on 1 procs for 358 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51169108874 -3.5118337934 -3.5118337934 Force two-norm initial, final = 0.0343732 1.47206e-07 Force max component initial, final = 0.0273076 3.2264e-08 Final line search alpha, max atom move = 0.5 1.6132e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6248 | 0.6248 | 0.6248 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 4.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.06 Other | | 0.08923 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 660553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660553 -3.5099765 -3.5099765 127.6294 -51.373022 57.07703 377.1842 -3.5099765 0 660600 -3.5101202 -3.5101202 0.62884129 0.57005611 0.97072045 0.34574733 -3.5101202 0 660700 -3.5101205 -3.5101205 0.0014814538 -0.0044968292 0.0014714833 0.0074697074 -3.5101205 0 660800 -3.5101205 -3.5101205 2.7231825e-05 -0.00014133941 4.5202162e-05 0.00017783272 -3.5101205 0 660900 -3.5101205 -3.5101205 7.3115275e-08 -3.1997873e-08 9.8376107e-08 1.5296759e-07 -3.5101205 0 660942 -3.5101205 -3.5101205 3.8540659e-10 2.549153e-09 -4.8041995e-10 -9.125133e-10 -3.5101205 0 Loop time of 0.935034 on 1 procs for 389 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 = -3.50997646061 -3.51012053667 -3.51012053667 Force two-norm initial, final = 0.0346667 2.72788e-13 Force max component initial, final = 0.0277736 1.87796e-13 Final line search alpha, max atom move = 1 1.87796e-13 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76764 | 0.76764 | 0.76764 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053968 | 0.053968 | 0.053968 | 0.0 | 5.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.1128 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 660942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660942 -3.508438 -3.508438 115.57992 -48.394104 49.003909 346.12997 -3.508438 0 661000 -3.5085588 -3.5085588 -5.6893812 -2.1368532 -5.7450571 -9.1862332 -3.5085588 0 661100 -3.5085589 -3.5085589 -0.093664483 0.01544748 -0.20067113 -0.095769795 -3.5085589 0 661200 -3.5085589 -3.5085589 0.0083053789 0.0055170277 0.011537468 0.0078616409 -3.5085589 0 661297 -3.5085589 -3.5085589 2.6550836e-07 2.8886173e-05 1.759961e-05 -4.5689258e-05 -3.5085589 0 Loop time of 0.82672 on 1 procs for 355 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50843802161 -3.50855890698 -3.50855890698 Force two-norm initial, final = 0.0317387 8.71785e-09 Force max component initial, final = 0.0254965 3.36542e-09 Final line search alpha, max atom move = 0.5 1.68271e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68434 | 0.68434 | 0.68434 | 0.0 | 82.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 3.68 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.05 Other | | 0.1114 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 661297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661297 -3.507133 -3.507133 100.49719 -38.149443 41.044216 298.59681 -3.507133 0 661300 -3.5071899 -3.5071899 45.491378 -26.017929 -87.819689 250.31175 -3.5071899 0 661400 -3.5072228 -3.5072228 -0.45143856 -0.87771447 1.0227427 -1.4993439 -3.5072228 0 661500 -3.5072228 -3.5072228 -0.00034464535 -0.0012384198 0.00096166286 -0.00075717913 -3.5072228 0 661600 -3.5072228 -3.5072228 -1.3283821e-06 9.0136288e-07 1.9358562e-07 -5.0800949e-06 -3.5072228 0 661700 -3.5072228 -3.5072228 -3.2470128e-07 -2.7927515e-07 -3.5821809e-07 -3.3661061e-07 -3.5072228 0 661800 -3.5072228 -3.5072228 2.3974176e-08 2.0494182e-09 5.3465591e-08 1.6407519e-08 -3.5072228 0 661816 -3.5072228 -3.5072228 -6.2347398e-09 -3.4414837e-08 8.9480272e-09 6.7625907e-09 -3.5072228 0 Loop time of 1.15292 on 1 procs for 519 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 = -3.50713297745 -3.50722282288 -3.50722282288 Force two-norm initial, final = 0.0272531 2.96938e-12 Force max component initial, final = 0.0220027 2.53686e-12 Final line search alpha, max atom move = 1 2.53686e-12 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95917 | 0.95917 | 0.95917 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046089 | 0.046089 | 0.046089 | 0.0 | 4.00 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.1468 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 661816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661816 -3.5060921 -3.5060921 79.570448 -32.691068 31.624197 239.77822 -3.5060921 0 661900 -3.5061505 -3.5061505 0.057267005 0.39006724 -0.34809538 0.12982915 -3.5061505 0 662000 -3.5061505 -3.5061505 -0.16494621 -0.15762651 -0.16449586 -0.17271627 -3.5061505 0 662093 -3.5061505 -3.5061505 0.00077807165 0.00068296553 0.00091757072 0.0007336787 -3.5061505 0 Loop time of 1.10748 on 1 procs for 277 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50609208418 -3.50615048155 -3.50615048155 Force two-norm initial, final = 0.0218471 1.16956e-07 Force max component initial, final = 0.017674 6.76491e-08 Final line search alpha, max atom move = 1 6.76491e-08 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.03 Other | | 0.08337 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 662093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662093 -3.5053237 -3.5053237 59.779655 -23.141389 23.663595 178.81676 -3.5053237 0 662100 -3.505348 -3.505348 -49.832335 -50.581485 -106.56643 7.6509141 -3.505348 0 662200 -3.5053561 -3.5053561 0.33766462 1.2295652 0.75223161 -0.96880299 -3.5053561 0 662300 -3.5053561 -3.5053561 0.0021769208 0.002796408 0.0015526113 0.0021817431 -3.5053561 0 662400 -3.5053561 -3.5053561 -4.2447698e-05 -5.1607061e-05 -0.00014589092 7.0154885e-05 -3.5053561 0 662448 -3.5053561 -3.5053561 -1.3760358e-07 3.1945175e-07 -1.2961837e-06 5.6392117e-07 -3.5053561 0 Loop time of 1.22817 on 1 procs for 355 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50532366612 -3.50535608765 -3.50535608765 Force two-norm initial, final = 0.01621 3.76824e-10 Force max component initial, final = 0.0131839 9.55821e-11 Final line search alpha, max atom move = 0.5 4.77911e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048474 | 0.048474 | 0.048474 | 0.0 | 3.95 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.04 Other | | 0.1241 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 662448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662448 -3.5048336 -3.5048336 36.175136 -18.012819 14.023525 112.5147 -3.5048336 0 662500 -3.5048468 -3.5048468 -0.38178419 -1.1785643 -0.23781168 0.27102346 -3.5048468 0 662600 -3.5048468 -3.5048468 -0.00065040784 -0.0023493193 -8.4005914e-05 0.00048210174 -3.5048468 0 662700 -3.5048468 -3.5048468 -3.3681528e-07 6.5049843e-07 -7.9867254e-07 -8.6227174e-07 -3.5048468 0 662780 -3.5048468 -3.5048468 -2.9722989e-08 6.4733378e-08 -5.1397841e-08 -1.025045e-07 -3.5048468 0 Loop time of 1.11106 on 1 procs for 332 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50483360339 -3.50484683161 -3.50484683161 Force two-norm initial, final = 0.0102477 1.05872e-11 Force max component initial, final = 0.00829712 7.55889e-12 Final line search alpha, max atom move = 1 7.55889e-12 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92416 | 0.92416 | 0.92416 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031343 | 0.031343 | 0.031343 | 0.0 | 2.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.04 Other | | 0.155 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 662780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662780 -3.5046215 -3.5046215 17.818784 -5.5555244 6.4172681 52.59461 -3.5046215 0 662800 -3.5046241 -3.5046241 -6.9072916 -3.5995971 -10.066179 -7.0560986 -3.5046241 0 662900 -3.5046242 -3.5046242 -0.012066821 0.010247125 -0.088974014 0.042526424 -3.5046242 0 663000 -3.5046242 -3.5046242 4.3686461e-05 0.00011254974 -0.0001392375 0.00015774714 -3.5046242 0 663100 -3.5046242 -3.5046242 3.1297146e-08 3.7028098e-08 1.8970238e-08 3.7893101e-08 -3.5046242 0 663200 -3.5046242 -3.5046242 1.1294259e-10 1.9688053e-10 2.3661458e-09 -2.2241985e-09 -3.5046242 0 Loop time of 1.13676 on 1 procs for 420 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50462153197 -3.50462421758 -3.50462421758 Force two-norm initial, final = 0.00467746 2.80826e-13 Force max component initial, final = 0.00387893 1.74516e-13 Final line search alpha, max atom move = 1 1.74516e-13 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95262 | 0.95262 | 0.95262 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050223 | 0.050223 | 0.050223 | 0.0 | 4.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.05 Other | | 0.1332 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 663200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663200 -3.5046865 -3.5046865 -5.862619 1.3227948 -2.2780072 -16.632645 -3.5046865 0 663300 -3.5046867 -3.5046867 -0.040240381 -0.10895969 -0.015767166 0.0040057115 -3.5046867 0 663400 -3.5046867 -3.5046867 2.320383e-05 -1.1076345e-05 0.00011607561 -3.5387774e-05 -3.5046867 0 663500 -3.5046867 -3.5046867 -3.2415334e-07 -1.232358e-06 -8.2888239e-07 1.0887803e-06 -3.5046867 0 663557 -3.5046867 -3.5046867 1.6021661e-09 -2.1925959e-09 7.3364757e-09 -3.3738147e-10 -3.5046867 0 Loop time of 0.948922 on 1 procs for 357 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50468649239 -3.50468670578 -3.50468670578 Force two-norm initial, final = 0.00141444 3.2517e-12 Force max component initial, final = 0.00122675 5.41098e-13 Final line search alpha, max atom move = 0.5 2.70549e-13 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79523 | 0.79523 | 0.79523 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032491 | 0.032491 | 0.032491 | 0.0 | 3.42 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.1206 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 663557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663557 -3.5050291 -3.5050291 -24.382904 11.645535 -9.4583226 -75.335925 -3.5050291 0 663600 -3.505035 -3.505035 -0.72987831 -1.2987085 -2.4778186 1.5868922 -3.505035 0 663700 -3.5050351 -3.5050351 -0.050068015 -0.033282131 -0.029196184 -0.08772573 -3.5050351 0 663800 -3.5050351 -3.5050351 -0.00023626423 -0.0002809615 1.4377292e-05 -0.0004422085 -3.5050351 0 663900 -3.5050351 -3.5050351 -5.7274156e-06 -3.9201579e-05 -8.2919057e-06 3.0311238e-05 -3.5050351 0 664000 -3.5050351 -3.5050351 -2.846392e-08 -8.9316888e-08 -3.3868654e-08 3.7793781e-08 -3.5050351 0 664052 -3.5050351 -3.5050351 -8.3149599e-10 -1.5183578e-09 -8.1340597e-10 -1.6272422e-10 -3.5050351 0 Loop time of 0.99664 on 1 procs for 495 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50502910814 -3.50503509332 -3.50503509332 Force two-norm initial, final = 0.00678963 1.80941e-13 Force max component initial, final = 0.00555636 1.11975e-13 Final line search alpha, max atom move = 1 1.11975e-13 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82893 | 0.82893 | 0.82893 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043756 | 0.043756 | 0.043756 | 0.0 | 4.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.06 Other | | 0.1232 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 664052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664052 -3.5056488 -3.5056488 -43.373943 18.83763 -16.640736 -132.31872 -3.5056488 0 664100 -3.505668 -3.505668 4.4827263 3.7918172 6.8871927 2.769169 -3.505668 0 664200 -3.5056682 -3.5056682 0.28759453 0.34289949 0.097507788 0.42237631 -3.5056682 0 664300 -3.5056682 -3.5056682 0.0012978015 0.00027967659 0.011529544 -0.0079158157 -3.5056682 0 664400 -3.5056682 -3.5056682 -1.882602e-05 -7.1640186e-05 -2.2599573e-05 3.77617e-05 -3.5056682 0 664408 -3.5056682 -3.5056682 -1.04658e-07 -2.7566787e-06 1.6876934e-06 7.5501134e-07 -3.5056682 0 Loop time of 0.737083 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50564876262 -3.50566822238 -3.50566822238 Force two-norm initial, final = 0.0120023 2.52296e-09 Force max component initial, final = 0.00975827 4.90585e-10 Final line search alpha, max atom move = 0.5 2.45293e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61239 | 0.61239 | 0.61239 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030968 | 0.030968 | 0.030968 | 0.0 | 4.20 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.06 Other | | 0.09318 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 664408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664408 -3.5065429 -3.5065429 -62.994543 23.803093 -24.495143 -188.29158 -3.5065429 0 664500 -3.506583 -3.506583 -0.19503788 -0.39580823 -1.0157094 0.826404 -3.506583 0 664600 -3.506583 -3.506583 0.025284735 0.048828392 0.013406624 0.013619188 -3.506583 0 664689 -3.506583 -3.506583 0.00038046117 0.00027671554 0.00036900109 0.00049566686 -3.506583 0 Loop time of 0.935426 on 1 procs for 281 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50654287319 -3.50658302891 -3.50658302891 Force two-norm initial, final = 0.0170738 6.42929e-08 Force max component initial, final = 0.0138841 3.65494e-08 Final line search alpha, max atom move = 1 3.65494e-08 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7745 | 0.7745 | 0.7745 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 2.47 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.04 Other | | 0.1375 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664689 -3.5077064 -3.5077064 -78.628367 31.333668 -30.090962 -237.12781 -3.5077064 0 664700 -3.5077642 -3.5077642 -9.4277751 -30.710795 -18.885148 21.312618 -3.5077642 0 664800 -3.5077722 -3.5077722 0.086756983 0.19665711 -0.0018217268 0.065435572 -3.5077722 0 664900 -3.5077722 -3.5077722 0.0010608384 0.0017925549 0.0014519945 -6.2034212e-05 -3.5077722 0 665000 -3.5077722 -3.5077722 1.6734953e-05 5.6329782e-06 2.4429995e-05 2.0141886e-05 -3.5077722 0 665044 -3.5077722 -3.5077722 -5.518888e-09 -6.2049754e-08 1.2264091e-07 -7.7147815e-08 -3.5077722 0 Loop time of 1.2605 on 1 procs for 355 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50770639491 -3.50777222563 -3.50777222563 Force two-norm initial, final = 0.0215998 1.55562e-10 Force max component initial, final = 0.0174813 3.17094e-11 Final line search alpha, max atom move = 0.5 1.58547e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98762 | 0.98762 | 0.98762 | 0.0 | 78.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039825 | 0.039825 | 0.039825 | 0.0 | 3.16 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.03 Other | | 0.2325 | | | 18.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 665044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665044 -3.5091181 -3.5091181 -93.175947 38.922661 -36.654053 -281.79645 -3.5091181 0 665100 -3.5092125 -3.5092125 -0.90772078 0.32106324 -3.0181869 -0.026038721 -3.5092125 0 665200 -3.5092125 -3.5092125 -0.024173682 -0.03212744 -0.016775766 -0.02361784 -3.5092125 0 665300 -3.5092125 -3.5092125 -0.00065581361 -5.7512791e-05 -0.0016280975 -0.00028183053 -3.5092125 0 665400 -3.5092125 -3.5092125 1.7271075e-05 -9.3441588e-06 5.4329364e-05 6.8280215e-06 -3.5092125 0 665500 -3.5092125 -3.5092125 1.9420845e-06 2.7643412e-06 7.5145539e-07 2.3104568e-06 -3.5092125 0 665600 -3.5092125 -3.5092125 2.0779773e-07 2.5003368e-07 2.0093334e-07 1.7242618e-07 -3.5092125 0 665676 -3.5092125 -3.5092125 9.2092387e-08 1.7700137e-07 -5.9724454e-08 1.5900025e-07 -3.5092125 0 Loop time of 1.78775 on 1 procs for 632 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50911814938 -3.50921253751 -3.50921253751 Force two-norm initial, final = 0.0257052 2.06907e-11 Force max component initial, final = 0.0207686 1.304e-11 Final line search alpha, max atom move = 1 1.304e-11 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077596 | 0.077596 | 0.077596 | 0.0 | 4.34 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.187 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 665676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665676 -3.5107327 -3.5107327 -105.10224 43.469596 -44.579691 -314.19663 -3.5107327 0 665700 -3.5108471 -3.5108471 6.7984175 4.6821868 9.8372584 5.8758073 -3.5108471 0 665800 -3.5108529 -3.5108529 0.15996574 0.12130475 0.58427438 -0.2256819 -3.5108529 0 665900 -3.5108529 -3.5108529 0.0013830773 0.0016332204 0.0024216306 9.4380912e-05 -3.5108529 0 666000 -3.5108529 -3.5108529 3.8791816e-06 8.0145345e-06 -5.9881122e-06 9.6111226e-06 -3.5108529 0 666030 -3.5108529 -3.5108529 -3.7804447e-08 -1.7556835e-07 -2.8035177e-08 9.0190183e-08 -3.5108529 0 Loop time of 1.07683 on 1 procs for 354 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51073266767 -3.51085285716 -3.51085285716 Force two-norm initial, final = 0.0287554 2.02588e-10 Force max component initial, final = 0.0231491 4.6195e-11 Final line search alpha, max atom move = 0.5 2.30975e-11 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90707 | 0.90707 | 0.90707 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03316 | 0.03316 | 0.03316 | 0.0 | 3.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.04 Other | | 0.136 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 666030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666030 -3.5124626 -3.5124626 -111.54025 45.503772 -51.129744 -328.99478 -3.5124626 0 666100 -3.5125952 -3.5125952 -1.6371728 0.61549758 2.6478261 -8.1748421 -3.5125952 0 666200 -3.5125954 -3.5125954 -0.51560511 0.39557213 -0.97998083 -0.96240664 -3.5125954 0 666300 -3.5125954 -3.5125954 -0.0070448008 -0.010767595 0.005199292 -0.0155661 -3.5125954 0 666400 -3.5125954 -3.5125954 5.7586372e-05 0.00095541247 -0.0019971057 0.0012144524 -3.5125954 0 666500 -3.5125954 -3.5125954 3.5150101e-06 2.9986196e-06 4.6352243e-06 2.9111863e-06 -3.5125954 0 666513 -3.5125954 -3.5125954 2.879441e-07 -2.7630302e-06 1.4057474e-06 2.2211152e-06 -3.5125954 0 Loop time of 1.20993 on 1 procs for 483 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51246258856 -3.51259538616 -3.51259538616 Force two-norm initial, final = 0.0301924 3.64185e-10 Force max component initial, final = 0.0242306 2.03397e-10 Final line search alpha, max atom move = 0.5 1.01699e-10 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045072 | 0.045072 | 0.045072 | 0.0 | 3.73 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.05 Other | | 0.1492 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 666513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666513 -3.5141441 -3.5141441 -104.93896 48.801107 -53.411021 -310.20696 -3.5141441 0 666600 -3.5142642 -3.5142642 2.7837538 2.4972765 1.6354133 4.2185716 -3.5142642 0 666700 -3.5142646 -3.5142646 0.68571774 0.64705307 0.8094078 0.60069235 -3.5142646 0 666800 -3.5142646 -3.5142646 0.043536856 0.061474804 0.041646176 0.027489589 -3.5142646 0 666900 -3.5142646 -3.5142646 -0.0088437595 -0.012612415 -0.0052788162 -0.0086400473 -3.5142646 0 667000 -3.5142646 -3.5142646 -0.00014724336 -0.00029666272 -7.8528186e-05 -6.6539163e-05 -3.5142646 0 667100 -3.5142646 -3.5142646 -5.5792584e-07 -1.5192295e-06 -7.906394e-07 6.3609141e-07 -3.5142646 0 667111 -3.5142646 -3.5142646 -2.2915808e-07 -1.1653425e-06 -5.9263615e-07 1.0705044e-06 -3.5142646 0 Loop time of 1.47617 on 1 procs for 598 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 = -3.51414413319 -3.51426460596 -3.51426460596 Force two-norm initial, final = 0.0287043 1.45293e-10 Force max component initial, final = 0.0228385 8.57538e-11 Final line search alpha, max atom move = 1 8.57538e-11 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 79.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055217 | 0.055217 | 0.055217 | 0.0 | 3.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.05 Other | | 0.251 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 667111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667111 -3.5155259 -3.5155259 -86.292469 47.277682 -52.819689 -253.3354 -3.5155259 0 667200 -3.5156047 -3.5156047 1.0987343 1.0048081 1.970856 0.32053879 -3.5156047 0 667300 -3.5156047 -3.5156047 0.010468324 0.016031012 -0.038827361 0.05420132 -3.5156047 0 667400 -3.5156047 -3.5156047 -0.002952346 -0.0035753724 -0.0032779511 -0.0020037144 -3.5156047 0 667466 -3.5156047 -3.5156047 1.9833837e-07 -7.8586438e-06 1.1054726e-05 -2.6010675e-06 -3.5156047 0 Loop time of 1.27738 on 1 procs for 355 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51552586958 -3.5156047379 -3.5156047379 Force two-norm initial, final = 0.0235822 4.34446e-09 Force max component initial, final = 0.0186451 1.02608e-09 Final line search alpha, max atom move = 0.5 5.13042e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039338 | 0.039338 | 0.039338 | 0.0 | 3.08 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.04 Other | | 0.1822 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 667466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667466 -3.5162868 -3.5162868 -45.597333 45.395654 -47.045565 -135.14209 -3.5162868 0 667500 -3.5163091 -3.5163091 -5.2567112 -6.7243791 -18.515978 9.4702241 -3.5163091 0 667600 -3.5163095 -3.5163095 -0.02378773 0.21513673 -0.16222873 -0.1242712 -3.5163095 0 667700 -3.5163095 -3.5163095 0.00030770473 0.00011751222 0.00025341706 0.00055218491 -3.5163095 0 667800 -3.5163095 -3.5163095 -1.1504363e-05 -1.552399e-05 -7.2055454e-06 -1.1783554e-05 -3.5163095 0 667830 -3.5163095 -3.5163095 4.2948384e-09 9.21316e-09 2.5544976e-08 -2.187362e-08 -3.5163095 0 Loop time of 1.22966 on 1 procs for 364 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51628675805 -3.51630954122 -3.51630954122 Force two-norm initial, final = 0.0132559 4.89066e-11 Force max component initial, final = 0.0099436 1.08839e-11 Final line search alpha, max atom move = 0.5 5.44197e-12 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061237 | 0.061237 | 0.061237 | 0.0 | 4.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.03 Other | | 0.1272 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 667830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667830 -3.5161412 -3.5161412 11.248145 39.818506 -35.828948 29.754877 -3.5161412 0 667900 -3.5161424 -3.5161424 -0.043950289 -0.2231349 0.070627307 0.020656723 -3.5161424 0 668000 -3.5161424 -3.5161424 -0.00095329367 -0.0014283356 0.00061091264 -0.0020424581 -3.5161424 0 668100 -3.5161424 -3.5161424 -3.5097157e-06 -2.1467066e-06 -3.9259332e-06 -4.4565072e-06 -3.5161424 0 668153 -3.5161424 -3.5161424 2.2966934e-07 4.2607381e-07 -1.4496995e-08 2.7743122e-07 -3.5161424 0 Loop time of 0.631272 on 1 procs for 323 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 = -3.51614117805 -3.51614239022 -3.51614239022 Force two-norm initial, final = 0.00478819 3.77994e-11 Force max component initial, final = 0.0029294 3.13447e-11 Final line search alpha, max atom move = 1 3.13447e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52973 | 0.52973 | 0.52973 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 4.15 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.06 Other | | 0.07491 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 668153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668153 -3.5150246 -3.5150246 74.695517 27.201047 -16.40932 213.29482 -3.5150246 0 668200 -3.5150754 -3.5150754 0.96038726 -0.61114515 6.7846306 -3.2923237 -3.5150754 0 668300 -3.5150755 -3.5150755 0.020462883 0.032966934 0.073894727 -0.045473014 -3.5150755 0 668400 -3.5150755 -3.5150755 0.00046139725 0.00096340367 0.00058163567 -0.00016084757 -3.5150755 0 668500 -3.5150755 -3.5150755 4.0751682e-06 -1.3170671e-06 2.5336975e-06 1.1008874e-05 -3.5150755 0 668555 -3.5150755 -3.5150755 1.320425e-07 -4.0092365e-09 3.0992419e-07 9.0212563e-08 -3.5150755 0 Loop time of 1.29235 on 1 procs for 402 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.515024647 -3.5150755351 -3.5150755351 Force two-norm initial, final = 0.0196802 4.39511e-11 Force max component initial, final = 0.0156924 2.28067e-11 Final line search alpha, max atom move = 0.5 1.14034e-11 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 81.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070421 | 0.070421 | 0.070421 | 0.0 | 5.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.04 Other | | 0.1628 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 668555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668555 -3.513166 -3.513166 129.20633 14.122474 1.2429671 372.25354 -3.513166 0 668600 -3.5133077 -3.5133077 -11.036321 -3.9619247 -10.840062 -18.306977 -3.5133077 0 668700 -3.5133119 -3.5133119 -0.85328401 -0.041326662 -1.5146849 -1.0038405 -3.5133119 0 668800 -3.5133119 -3.5133119 -0.17317326 -0.17998908 -0.30928808 -0.030242622 -3.5133119 0 668900 -3.5133119 -3.5133119 -0.0097368674 -0.022314642 -0.0094138285 0.0025178682 -3.5133119 0 669000 -3.5133119 -3.5133119 6.2214564e-05 9.4566462e-05 7.4865611e-06 8.459067e-05 -3.5133119 0 669100 -3.5133119 -3.5133119 9.6025694e-06 8.1076062e-06 9.6176006e-06 1.1082501e-05 -3.5133119 0 669200 -3.5133119 -3.5133119 4.2067422e-07 2.5760511e-07 5.6168225e-07 4.427353e-07 -3.5133119 0 669300 -3.5133119 -3.5133119 -2.633842e-09 -4.2963576e-09 -5.3563627e-09 1.7511942e-09 -3.5133119 0 669379 -3.5133119 -3.5133119 -2.0234522e-10 -5.7761952e-10 4.4476341e-12 -3.3863764e-11 -3.5133119 0 Loop time of 2.02507 on 1 procs for 824 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51316596993 -3.513311921 -3.513311921 Force two-norm initial, final = 0.0340095 8.11699e-14 Force max component initial, final = 0.0273929 4.25243e-14 Final line search alpha, max atom move = 1 4.25243e-14 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085713 | 0.085713 | 0.085713 | 0.0 | 4.23 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0089257 | 0.0089257 | 0.0089257 | 0.0 | 0.44 Other | | 0.219 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 669379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669379 -3.5109428 -3.5109428 157.97679 -7.5902166 12.238627 469.28196 -3.5109428 0 669400 -3.5111524 -3.5111524 27.7071 14.160226 21.799659 47.161415 -3.5111524 0 669500 -3.511166 -3.511166 -0.060791618 -0.33043045 -0.21897144 0.36702704 -3.511166 0 669600 -3.511166 -3.511166 0.050244524 0.076586965 0.066247666 0.0078989421 -3.511166 0 669700 -3.511166 -3.511166 -0.0067731369 -0.0075015923 -0.0069414659 -0.0058763526 -3.511166 0 669734 -3.511166 -3.511166 -6.8217702e-06 0.00051504014 -0.00042648038 -0.00010902506 -3.511166 0 Loop time of 1.06224 on 1 procs for 355 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51094276161 -3.51116599076 -3.51116599076 Force two-norm initial, final = 0.0427969 1.1e-07 Force max component initial, final = 0.0345452 3.79353e-08 Final line search alpha, max atom move = 0.5 1.89677e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82381 | 0.82381 | 0.82381 | 0.0 | 77.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064681 | 0.064681 | 0.064681 | 0.0 | 6.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.04 Other | | 0.1732 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 669734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669734 -3.5086631 -3.5086631 171.73413 -15.455071 18.942088 511.71536 -3.5086631 0 669800 -3.5089179 -3.5089179 0.078494853 -1.1821414 -3.7494262 5.1670522 -3.5089179 0 669900 -3.5089181 -3.5089181 -0.14496533 -0.083657911 -0.10686248 -0.2443756 -3.5089181 0 670000 -3.5089181 -3.5089181 0.0010676302 0.0019389166 0.0014014732 -0.00013749922 -3.5089181 0 670100 -3.5089181 -3.5089181 1.5906985e-05 1.934407e-05 2.5051432e-05 3.3254516e-06 -3.5089181 0 670200 -3.5089181 -3.5089181 3.4091249e-07 -1.5594412e-07 5.8242894e-07 5.9625264e-07 -3.5089181 0 670300 -3.5089181 -3.5089181 3.5366057e-09 6.8055683e-09 -6.9897307e-09 1.079398e-08 -3.5089181 0 670400 -3.5089181 -3.5089181 5.2716893e-10 5.1153747e-10 5.0541345e-10 5.6455588e-10 -3.5089181 0 670470 -3.5089181 -3.5089181 -2.1958446e-10 -9.7598968e-11 -3.0637634e-10 -2.5477809e-10 -3.5089181 0 Loop time of 1.91653 on 1 procs for 736 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50866311381 -3.50891807819 -3.50891807819 Force two-norm initial, final = 0.0463928 6.9809e-14 Force max component initial, final = 0.0376855 2.2573e-14 Final line search alpha, max atom move = 1 2.2573e-14 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062963 | 0.062963 | 0.062963 | 0.0 | 3.29 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.2228 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 670470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670470 -3.5065179 -3.5065179 165.39872 -26.014822 21.031486 501.17949 -3.5065179 0 670500 -3.5067517 -3.5067517 39.487314 2.1781805 78.375953 37.907809 -3.5067517 0 670600 -3.5067594 -3.5067594 0.2253894 1.1658076 -0.94361492 0.45397553 -3.5067594 0 670700 -3.5067594 -3.5067594 -0.022651418 -0.19454907 0.13205431 -0.0054594879 -3.5067594 0 670800 -3.5067594 -3.5067594 -0.0013741578 0.0019930014 -0.0035020843 -0.0026133904 -3.5067594 0 670826 -3.5067594 -3.5067594 1.1089158e-06 -2.7849627e-05 -1.8900515e-05 5.007689e-05 -3.5067594 0 Loop time of 0.92125 on 1 procs for 356 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50651788887 -3.50675940721 -3.50675940721 Force two-norm initial, final = 0.0453219 1.57474e-07 Force max component initial, final = 0.0369277 3.57286e-08 Final line search alpha, max atom move = 0.5 1.78643e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75037 | 0.75037 | 0.75037 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046272 | 0.046272 | 0.046272 | 0.0 | 5.02 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.05 Other | | 0.1241 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 670826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670826 -3.5076209 -3.5076209 -60.752449 -13.23311 14.560649 -183.58489 -3.5076209 0 670900 -3.5076595 -3.5076595 0.49076789 -0.03491281 1.0375424 0.46967406 -3.5076595 0 671000 -3.5076596 -3.5076596 0.00032986054 0.00058868528 0.0001063787 0.00029451765 -3.5076596 0 671100 -3.5076596 -3.5076596 8.979549e-07 1.1163206e-06 6.8129631e-07 8.9624783e-07 -3.5076596 0 671147 -3.5076596 -3.5076596 5.2840043e-09 5.154092e-08 -4.0389214e-08 4.7003071e-09 -3.5076596 0 Loop time of 0.708808 on 1 procs for 321 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50762087166 -3.50765955956 -3.50765955956 Force two-norm initial, final = 0.0165801 1.08653e-11 Force max component initial, final = 0.0135335 3.79872e-12 Final line search alpha, max atom move = 0.5 1.89936e-12 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59527 | 0.59527 | 0.59527 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028316 | 0.028316 | 0.028316 | 0.0 | 3.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.06 Other | | 0.08471 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 671147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671147 -3.5055211 -3.5055211 150.34928 -32.64246 25.757982 457.93231 -3.5055211 0 671200 -3.5057193 -3.5057193 1.4000042 9.7030134 -13.498493 7.9954918 -3.5057193 0 671300 -3.50572 -3.50572 -0.08181176 0.16796397 0.041444719 -0.45484397 -3.50572 0 671400 -3.50572 -3.50572 -0.001327552 -0.0022306881 -0.001439399 -0.00031256877 -3.50572 0 671500 -3.50572 -3.50572 -1.0996806e-06 -2.0723945e-05 -1.00637e-05 2.7488603e-05 -3.50572 0 671502 -3.50572 -3.50572 1.615177e-07 7.6260456e-06 2.4132564e-06 -9.554749e-06 -3.50572 0 Loop time of 0.812463 on 1 procs for 355 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50552114579 -3.50572001666 -3.50572001666 Force two-norm initial, final = 0.0412294 1.87084e-09 Force max component initial, final = 0.0337507 7.04183e-10 Final line search alpha, max atom move = 0.5 3.52091e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67893 | 0.67893 | 0.67893 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029067 | 0.029067 | 0.029067 | 0.0 | 3.58 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.05 Other | | 0.104 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 671502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671502 -3.5038657 -3.5038657 130.36811 -33.683089 24.074254 400.71316 -3.5038657 0 671600 -3.5040213 -3.5040213 1.0657724 2.011457 0.51994845 0.66591162 -3.5040213 0 671700 -3.5040213 -3.5040213 0.017990167 0.032504355 0.0038530172 0.017613129 -3.5040213 0 671792 -3.5040213 -3.5040213 0.00058748271 0.00070508741 0.0011677951 -0.0001104344 -3.5040213 0 Loop time of 0.674875 on 1 procs for 290 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50386570984 -3.50402131835 -3.50402131835 Force two-norm initial, final = 0.0361375 1.32642e-07 Force max component initial, final = 0.029547 8.61398e-08 Final line search alpha, max atom move = 1 8.61398e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56508 | 0.56508 | 0.56508 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 3.64 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.05 Other | | 0.08483 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 671792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671792 -3.5024812 -3.5024812 110.77258 -31.712724 19.979095 344.05136 -3.5024812 0 671800 -3.5025728 -3.5025728 -9.3840131 32.339111 -46.064347 -14.426802 -3.5025728 0 671900 -3.5025943 -3.5025943 -0.24964119 0.017538401 -0.15611868 -0.6103433 -3.5025943 0 672000 -3.5025943 -3.5025943 0.060670841 0.063720013 0.066895733 0.051396777 -3.5025943 0 672100 -3.5025943 -3.5025943 -0.0015451082 -0.005599213 -0.0030441281 0.0040080165 -3.5025943 0 672147 -3.5025943 -3.5025943 4.5075727e-05 0.00088819114 -0.00059381869 -0.00015914527 -3.5025943 0 Loop time of 0.8065 on 1 procs for 355 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50248123686 -3.50259433887 -3.50259433887 Force two-norm initial, final = 0.0308332 1.9502e-07 Force max component initial, final = 0.0253795 6.55457e-08 Final line search alpha, max atom move = 0.5 3.27728e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67985 | 0.67985 | 0.67985 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 3.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.05 Other | | 0.09589 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 672147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672147 -3.5013699 -3.5013699 88.031991 -26.93617 15.641405 275.39074 -3.5013699 0 672200 -3.5014439 -3.5014439 0.68689521 2.5025815 1.0869176 -1.5288135 -3.5014439 0 672300 -3.5014441 -3.5014441 -0.40000915 -0.4074074 -0.46150596 -0.33111408 -3.5014441 0 672400 -3.5014441 -3.5014441 0.0015421254 0.00021622448 0.0012119145 0.0031982373 -3.5014441 0 672426 -3.5014441 -3.5014441 0.0003691627 8.8349039e-05 0.00014734008 0.00087179896 -3.5014441 0 Loop time of 0.679347 on 1 procs for 279 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 = -3.50136987271 -3.5014440861 -3.5014440861 Force two-norm initial, final = 0.0246954 6.85165e-08 Force max component initial, final = 0.0203219 6.43324e-08 Final line search alpha, max atom move = 1 6.43324e-08 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56826 | 0.56826 | 0.56826 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035884 | 0.035884 | 0.035884 | 0.0 | 5.28 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.05 Other | | 0.07476 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 672426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672426 -3.5005264 -3.5005264 66.556837 -21.070808 11.479701 209.26162 -3.5005264 0 672500 -3.5005698 -3.5005698 0.11438218 0.50193865 0.17533305 -0.33412517 -3.5005698 0 672600 -3.5005698 -3.5005698 -0.0096335608 -0.0064228392 -0.0047354509 -0.017742392 -3.5005698 0 672700 -3.5005698 -3.5005698 -7.5456048e-05 -0.00012119145 -0.00012087144 1.5694748e-05 -3.5005698 0 672781 -3.5005698 -3.5005698 -1.2623659e-09 -7.4465906e-07 5.47075e-07 1.9379697e-07 -3.5005698 0 Loop time of 0.830677 on 1 procs for 355 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50052642151 -3.50056979229 -3.50056979229 Force two-norm initial, final = 0.0187293 1.32264e-10 Force max component initial, final = 0.0154466 5.49808e-11 Final line search alpha, max atom move = 0.5 2.74904e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68917 | 0.68917 | 0.68917 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046962 | 0.046962 | 0.046962 | 0.0 | 5.65 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.05 Other | | 0.09403 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 672781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672781 -3.4999462 -3.4999462 44.416044 -17.766396 7.7981717 143.21636 -3.4999462 0 672800 -3.4999659 -3.4999659 -0.92187199 -4.5316627 -0.26182465 2.0278714 -3.4999659 0 672900 -3.4999669 -3.4999669 -0.19502407 -0.045149189 -0.32081335 -0.21910968 -3.4999669 0 672954 -3.4999669 -3.4999669 0.0002079521 0.00069504696 -0.00098236762 0.00091117696 -3.4999669 0 Loop time of 0.420226 on 1 procs for 173 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49994624285 -3.49996692097 -3.49996692097 Force two-norm initial, final = 0.0128322 1.92426e-07 Force max component initial, final = 0.0105739 7.25403e-08 Final line search alpha, max atom move = 0.5 3.62701e-08 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34143 | 0.34143 | 0.34143 | 0.0 | 81.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 3.70 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.05 Other | | 0.06297 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 672954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672954 -3.4996239 -3.4996239 27.165788 -5.8601095 5.3011769 82.056296 -3.4996239 0 673000 -3.4996305 -3.4996305 0.28982044 0.30374478 0.96429752 -0.39858097 -3.4996305 0 673100 -3.4996305 -3.4996305 -0.016220884 -0.022198658 -0.0044761695 -0.021987825 -3.4996305 0 673184 -3.4996305 -3.4996305 1.2112154e-05 -5.3895927e-05 2.9193999e-05 6.1038391e-05 -3.4996305 0 Loop time of 0.460885 on 1 procs for 230 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49962386251 -3.49963051934 -3.49963051934 Force two-norm initial, final = 0.00726526 7.10073e-09 Force max component initial, final = 0.00605932 4.5073e-09 Final line search alpha, max atom move = 1 4.5073e-09 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38367 | 0.38367 | 0.38367 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 4.22 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.05 Other | | 0.05744 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 673184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673184 -3.4995563 -3.4995563 4.7491595 -2.2451103 0.66632721 15.826262 -3.4995563 0 673200 -3.4995566 -3.4995566 0.11173217 -0.29981896 0.049515641 0.58549981 -3.4995566 0 673300 -3.4995566 -3.4995566 0.003088554 0.0012335031 0.0023941228 0.005638036 -3.4995566 0 673400 -3.4995566 -3.4995566 1.412748e-05 -6.4087709e-06 -3.4135092e-06 5.2204721e-05 -3.4995566 0 673500 -3.4995566 -3.4995566 1.5259912e-09 -9.1877621e-10 3.7178387e-10 5.1249659e-09 -3.4995566 0 673559 -3.4995566 -3.4995566 -5.9615015e-10 -1.6194891e-09 -6.1813349e-10 4.4917214e-10 -3.4995566 0 Loop time of 1.12734 on 1 procs for 375 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4995563349 -3.49955663355 -3.49955663355 Force two-norm initial, final = 0.00146061 2.17493e-13 Force max component initial, final = 0.00116878 1.19603e-13 Final line search alpha, max atom move = 1 1.19603e-13 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94706 | 0.94706 | 0.94706 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043839 | 0.043839 | 0.043839 | 0.0 | 3.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.04 Other | | 0.1359 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 673559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673559 -3.4997442 -3.4997442 -12.540713 6.2048593 -1.5761847 -42.250814 -3.4997442 0 673600 -3.4997461 -3.4997461 -1.5614856 -1.4009059 -1.2389297 -2.0446213 -3.4997461 0 673700 -3.4997461 -3.4997461 -0.028217212 -0.033671042 -0.14445718 0.093476581 -3.4997461 0 673800 -3.4997461 -3.4997461 0.00096635758 -0.00022846036 0.0015347264 0.0015928067 -3.4997461 0 673869 -3.4997461 -3.4997461 0.00024822563 0.00032720785 0.00021622791 0.00020124113 -3.4997461 0 Loop time of 0.876838 on 1 procs for 310 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49974417069 -3.4997460942 -3.4997460942 Force two-norm initial, final = 0.00379957 3.83991e-08 Force max component initial, final = 0.0031203 2.41636e-08 Final line search alpha, max atom move = 1 2.41636e-08 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7576 | 0.7576 | 0.7576 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024614 | 0.024614 | 0.024614 | 0.0 | 2.81 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.04 Other | | 0.09418 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 673869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673869 -3.5001875 -3.5001875 -32.028929 11.737884 -5.6427834 -102.18189 -3.5001875 0 673900 -3.5001984 -3.5001984 6.9940098 9.0559956 4.1209889 7.8050448 -3.5001984 0 674000 -3.5001987 -3.5001987 -0.014207123 -0.07281284 0.057396896 -0.027205424 -3.5001987 0 674100 -3.5001987 -3.5001987 0.023403096 0.036852909 0.011562214 0.021794164 -3.5001987 0 674200 -3.5001987 -3.5001987 0.00024529438 -7.4385974e-05 -0.000569673 0.0013799421 -3.5001987 0 674208 -3.5001987 -3.5001987 -0.00024882334 -0.00042102771 -0.00016388866 -0.00016155365 -3.5001987 0 Loop time of 0.693511 on 1 procs for 339 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 = -3.50018746363 -3.5001986958 -3.5001986958 Force two-norm initial, final = 0.00912463 4.30392e-08 Force max component initial, final = 0.00754596 3.10881e-08 Final line search alpha, max atom move = 1 3.10881e-08 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58168 | 0.58168 | 0.58168 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 5.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.05 Other | | 0.07668 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 674208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674208 -3.5008902 -3.5008902 -50.363667 16.864759 -8.3822293 -159.57353 -3.5008902 0 674300 -3.5009182 -3.5009182 0.24354112 -0.049878721 0.66686846 0.11363361 -3.5009182 0 674400 -3.5009182 -3.5009182 0.0044977333 0.00069995632 0.0035776691 0.0092155746 -3.5009182 0 674500 -3.5009182 -3.5009182 0.00020403187 0.00059601682 0.00037753091 -0.00036145212 -3.5009182 0 674564 -3.5009182 -3.5009182 -2.3395892e-07 -3.4148328e-07 6.5487307e-07 -1.0152665e-06 -3.5009182 0 Loop time of 0.67468 on 1 procs for 356 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50089023778 -3.50091820193 -3.50091820193 Force two-norm initial, final = 0.0142523 1.32793e-09 Force max component initial, final = 0.0117828 2.42713e-10 Final line search alpha, max atom move = 0.5 1.21356e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56781 | 0.56781 | 0.56781 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 4.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.07917 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 674564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674564 -3.5018585 -3.5018585 -69.098279 20.071886 -12.101717 -215.26501 -3.5018585 0 674600 -3.5019098 -3.5019098 4.0755517 5.8057836 -4.7024006 11.123272 -3.5019098 0 674700 -3.5019105 -3.5019105 0.11755664 0.31220827 -0.16358129 0.20404293 -3.5019105 0 674800 -3.5019105 -3.5019105 0.00053503243 -0.00028927953 0.00064998207 0.0012443948 -3.5019105 0 674900 -3.5019105 -3.5019105 2.298629e-05 6.2332584e-06 3.2282785e-05 3.0442827e-05 -3.5019105 0 674919 -3.5019105 -3.5019105 5.2922493e-10 -3.6275554e-07 1.1946034e-07 2.4488288e-07 -3.5019105 0 Loop time of 0.791248 on 1 procs for 355 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50185854986 -3.50191052286 -3.50191052286 Force two-norm initial, final = 0.0192388 4.06506e-10 Force max component initial, final = 0.0158921 8.23372e-11 Final line search alpha, max atom move = 0.5 4.11686e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68374 | 0.68374 | 0.68374 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027734 | 0.027734 | 0.027734 | 0.0 | 3.51 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.05 Other | | 0.07925 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 674919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674919 -3.5030976 -3.5030976 -87.311172 24.368377 -16.360086 -269.94181 -3.5030976 0 675000 -3.5031804 -3.5031804 2.0970859 1.3452029 3.6755519 1.2705027 -3.5031804 0 675100 -3.5031805 -3.5031805 -0.015062473 -0.0056971329 -0.029374019 -0.010116267 -3.5031805 0 675200 -3.5031805 -3.5031805 0.00010586906 0.00010913778 0.00014547679 6.2992619e-05 -3.5031805 0 675219 -3.5031805 -3.5031805 6.3647878e-05 4.7033796e-05 0.00010650326 3.7406582e-05 -3.5031805 0 Loop time of 0.559565 on 1 procs for 300 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 = -3.50309761598 -3.50318046481 -3.50318046481 Force two-norm initial, final = 0.0241264 1.26323e-08 Force max component initial, final = 0.0199234 7.85834e-09 Final line search alpha, max atom move = 1 7.85834e-09 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46956 | 0.46956 | 0.46956 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023359 | 0.023359 | 0.023359 | 0.0 | 4.17 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.05 Other | | 0.06626 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 675219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675219 -3.5046078 -3.5046078 -104.22362 25.88014 -18.658486 -319.89253 -3.5046078 0 675300 -3.5047268 -3.5047268 -2.6368491 -2.3190547 -1.3970756 -4.194417 -3.5047268 0 675400 -3.5047268 -3.5047268 -0.1019392 -0.13679522 -0.17892334 0.0099009485 -3.5047268 0 675500 -3.5047268 -3.5047268 -0.011421624 0.00064805475 -0.0073076615 -0.027605266 -3.5047268 0 675536 -3.5047268 -3.5047268 -0.0024627722 -0.0017141147 0.00071174879 -0.0063859507 -3.5047268 0 Loop time of 0.607816 on 1 procs for 317 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 = -3.50460783358 -3.50472682097 -3.50472682097 Force two-norm initial, final = 0.0286285 5.02366e-07 Force max component initial, final = 0.0236024 4.71177e-07 Final line search alpha, max atom move = 1 4.71177e-07 Iterations, force evaluations = 317 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50963 | 0.50963 | 0.50963 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 4.15 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.06 Other | | 0.07251 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 675536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675536 -3.5063772 -3.5063772 -117.8656 27.676043 -21.088029 -360.18481 -3.5063772 0 675600 -3.5065323 -3.5065323 1.1486898 4.3644081 2.1042009 -3.0225397 -3.5065323 0 675700 -3.5065326 -3.5065326 0.33800608 0.42221038 1.1778756 -0.58606775 -3.5065326 0 675800 -3.5065326 -3.5065326 0.03515336 0.091741231 0.07069162 -0.056972771 -3.5065326 0 675900 -3.5065326 -3.5065326 -0.016469718 -0.024382176 -0.025643206 0.00061622805 -3.5065326 0 676000 -3.5065326 -3.5065326 0.00062847238 0.00025115944 0.00020593998 0.0014283177 -3.5065326 0 676021 -3.5065326 -3.5065326 5.8566618e-05 2.5371712e-06 -5.9449821e-06 0.00017910766 -3.5065326 0 Loop time of 0.904599 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5063772288 -3.50653259694 -3.50653259694 Force two-norm initial, final = 0.032383 1.37476e-08 Force max component initial, final = 0.026565 1.32102e-08 Final line search alpha, max atom move = 1 1.32102e-08 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75977 | 0.75977 | 0.75977 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037482 | 0.037482 | 0.037482 | 0.0 | 4.14 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.1067 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 676021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676021 -3.5083654 -3.5083654 -130.47736 25.563619 -21.68383 -395.31186 -3.5083654 0 676100 -3.5085538 -3.5085538 0.82553066 -0.1187742 -0.39785237 2.9932186 -3.5085538 0 676200 -3.5085539 -3.5085539 -0.14002079 -0.10394872 -0.12371122 -0.19240242 -3.5085539 0 676300 -3.5085539 -3.5085539 0.0010521633 0.0037835683 0.0041327136 -0.004759792 -3.5085539 0 676312 -3.5085539 -3.5085539 -0.0022565178 -0.0023761992 -0.0022939924 -0.0020993619 -3.5085539 0 Loop time of 0.841189 on 1 procs for 291 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 = -3.5083653911 -3.50855385361 -3.50855385361 Force two-norm initial, final = 0.0355249 3.52852e-07 Force max component initial, final = 0.0291431 1.75079e-07 Final line search alpha, max atom move = 1 1.75079e-07 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71028 | 0.71028 | 0.71028 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050794 | 0.050794 | 0.050794 | 0.0 | 6.04 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.04 Other | | 0.07969 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 676312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676312 -3.5104899 -3.5104899 -132.60969 23.496885 -20.443207 -400.88274 -3.5104899 0 676400 -3.5106927 -3.5106927 3.4616435 5.1574785 3.58573 1.641722 -3.5106927 0 676500 -3.5106928 -3.5106928 -0.15527601 0.67734347 -0.28460317 -0.85856833 -3.5106928 0 676600 -3.5106928 -3.5106928 -0.0061153735 -0.008406162 -0.004183399 -0.0057565595 -3.5106928 0 676667 -3.5106928 -3.5106928 -6.5045268e-06 -0.00012299411 0.00019947309 -9.5992561e-05 -3.5106928 0 Loop time of 0.772664 on 1 procs for 355 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51048988646 -3.51069283182 -3.51069283182 Force two-norm initial, final = 0.0363407 9.96211e-08 Force max component initial, final = 0.02954 2.06445e-08 Final line search alpha, max atom move = 0.5 1.03222e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63608 | 0.63608 | 0.63608 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044158 | 0.044158 | 0.044158 | 0.0 | 5.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.05 Other | | 0.09195 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 676667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676667 -3.5125912 -3.5125912 -128.39713 15.683895 -16.08295 -384.79233 -3.5125912 0 676700 -3.512773 -3.512773 -0.64041659 9.7841748 -0.22002968 -11.485395 -3.512773 0 676800 -3.5127795 -3.5127795 1.5869084 2.0232386 1.8963404 0.84114641 -3.5127795 0 676900 -3.5127795 -3.5127795 -0.034855986 -0.023240234 -0.022334064 -0.058993661 -3.5127795 0 677000 -3.5127795 -3.5127795 0.0048029883 0.001043142 0.00033907573 0.013026747 -3.5127795 0 677060 -3.5127795 -3.5127795 -8.6773412e-05 -0.00016452921 0.00043121644 -0.00052700747 -3.5127795 0 Loop time of 0.736776 on 1 procs for 393 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51259118974 -3.51277947077 -3.51277947077 Force two-norm initial, final = 0.0349618 9.05611e-08 Force max component initial, final = 0.028341 3.88185e-08 Final line search alpha, max atom move = 0.5 1.94093e-08 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61803 | 0.61803 | 0.61803 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031136 | 0.031136 | 0.031136 | 0.0 | 4.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.0871 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 677060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677060 -3.5144172 -3.5144172 -113.26596 2.624327 -12.07293 -330.34927 -3.5144172 0 677100 -3.5145508 -3.5145508 -3.5890217 0.047904082 -0.77273045 -10.042239 -3.5145508 0 677200 -3.5145529 -3.5145529 -1.5542689 -1.7804858 -2.4163683 -0.46595247 -3.5145529 0 677300 -3.5145529 -3.5145529 -0.14239649 -0.2102779 -0.21444356 -0.0024680126 -3.5145529 0 677400 -3.5145529 -3.5145529 -0.0072556551 -0.01441858 -0.010604684 0.0032562981 -3.5145529 0 677500 -3.5145529 -3.5145529 -6.6421231e-05 -5.3816012e-05 -0.00012350996 -2.1937718e-05 -3.5145529 0 677593 -3.5145529 -3.5145529 9.4144866e-07 1.0394659e-07 1.3872883e-06 1.3331112e-06 -3.5145529 0 Loop time of 1.27813 on 1 procs for 533 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 = -3.51441719266 -3.51455293177 -3.51455293177 Force two-norm initial, final = 0.0299572 2.39233e-10 Force max component initial, final = 0.0243206 1.02101e-10 Final line search alpha, max atom move = 1 1.02101e-10 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053857 | 0.053857 | 0.053857 | 0.0 | 4.21 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.15 Other | | 0.1591 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 677593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677593 -3.5156449 -3.5156449 -73.065204 -7.3505726 1.0992914 -212.94433 -3.5156449 0 677600 -3.5156913 -3.5156913 15.908198 7.6964637 11.239292 28.788839 -3.5156913 0 677700 -3.5157014 -3.5157014 1.3399043 0.89854575 1.3629483 1.7582189 -3.5157014 0 677800 -3.5157014 -3.5157014 0.0059685059 0.0079006556 0.012176794 -0.0021719316 -3.5157014 0 677900 -3.5157014 -3.5157014 4.5620253e-07 -4.6600341e-06 2.885692e-05 -2.2828279e-05 -3.5157014 0 677951 -3.5157014 -3.5157014 8.3209459e-08 7.4252894e-08 9.0145793e-08 8.5229689e-08 -3.5157014 0 Loop time of 0.783347 on 1 procs for 358 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51564487809 -3.51570139178 -3.51570139178 Force two-norm initial, final = 0.0194617 9.78159e-11 Force max component initial, final = 0.0156715 2.17974e-11 Final line search alpha, max atom move = 0.5 1.08987e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66069 | 0.66069 | 0.66069 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 3.66 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.05 Other | | 0.09349 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 677951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677951 -3.51598 -3.51598 -19.335426 -21.864311 16.931031 -53.072997 -3.51598 0 678000 -3.5159834 -3.5159834 1.1686884 1.7214794 0.63323759 1.1513481 -3.5159834 0 678100 -3.5159834 -3.5159834 0.0021289857 0.0019314303 -0.00743558 0.011891107 -3.5159834 0 678200 -3.5159834 -3.5159834 -1.0711722e-06 -4.0110023e-06 -6.6913878e-06 7.4888736e-06 -3.5159834 0 678300 -3.5159834 -3.5159834 -3.1789417e-07 -6.1850943e-07 -1.6552087e-07 -1.6965219e-07 -3.5159834 0 678315 -3.5159834 -3.5159834 3.7732082e-11 -1.1220828e-09 -1.0292343e-09 2.2645133e-09 -3.5159834 0 Loop time of 0.783096 on 1 procs for 364 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5159800295 -3.5159834478 -3.5159834478 Force two-norm initial, final = 0.00527097 2.11302e-12 Force max component initial, final = 0.003905 4.48096e-13 Final line search alpha, max atom move = 0.5 2.24048e-13 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.647 | 0.647 | 0.647 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02891 | 0.02891 | 0.02891 | 0.0 | 3.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.05 Other | | 0.1067 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 678315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678315 -3.5153509 -3.5153509 38.965405 -37.883014 33.705594 121.07363 -3.5153509 0 678400 -3.5153683 -3.5153683 0.032364018 0.25253219 -0.0069340755 -0.14850606 -3.5153683 0 678500 -3.5153683 -3.5153683 0.015275176 0.0075742141 0.022905647 0.015345668 -3.5153683 0 678600 -3.5153683 -3.5153683 7.1942577e-05 0.0012920769 -0.0022672775 0.0011910283 -3.5153683 0 678700 -3.5153683 -3.5153683 8.2935008e-05 0.00014210468 0.00032059556 -0.00021389521 -3.5153683 0 678800 -3.5153683 -3.5153683 1.0657898e-07 -5.4667922e-08 4.7426107e-08 3.2697876e-07 -3.5153683 0 678875 -3.5153683 -3.5153683 -1.5676294e-09 4.5081667e-09 -4.3795441e-09 -4.8315107e-09 -3.5153683 0 Loop time of 1.2165 on 1 procs for 560 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 = -3.51535088913 -3.51536827822 -3.51536827822 Force two-norm initial, final = 0.0117522 8.87723e-13 Force max component initial, final = 0.00890785 3.55459e-13 Final line search alpha, max atom move = 1 3.55459e-13 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04543 | 0.04543 | 0.04543 | 0.0 | 3.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1316 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 678875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678875 -3.5139757 -3.5139757 92.31654 -43.394984 47.878796 272.46581 -3.5139757 0 678900 -3.5140537 -3.5140537 5.0887299 9.9187969 -0.69489151 6.0422843 -3.5140537 0 679000 -3.5140567 -3.5140567 1.0088686 0.82240502 0.94878465 1.2554162 -3.5140567 0 679100 -3.5140567 -3.5140567 0.10780892 0.045494117 0.033986937 0.2439457 -3.5140567 0 679200 -3.5140567 -3.5140567 -0.003379659 -0.012256751 -0.0066731614 0.0087909353 -3.5140567 0 679213 -3.5140567 -3.5140567 -0.00054128725 0.00084135367 0.001816497 -0.0042817124 -3.5140567 0 Loop time of 0.746767 on 1 procs for 338 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51397573515 -3.51405670266 -3.51405670266 Force two-norm initial, final = 0.0253653 5.69251e-07 Force max component initial, final = 0.0200486 3.15037e-07 Final line search alpha, max atom move = 1 3.15037e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63773 | 0.63773 | 0.63773 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 3.39 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.05 Other | | 0.08322 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 679213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679213 -3.5122097 -3.5122097 124.80018 -47.405435 52.86365 368.94234 -3.5122097 0 679300 -3.5123502 -3.5123502 0.11594719 2.7573122 -1.1829385 -1.2265322 -3.5123502 0 679400 -3.5123502 -3.5123502 0.0048357534 0.026618885 -0.024069054 0.011957429 -3.5123502 0 679500 -3.5123502 -3.5123502 0.00023109956 0.00012202631 0.0004910395 8.0232879e-05 -3.5123502 0 679568 -3.5123502 -3.5123502 -1.0995073e-06 1.0076917e-05 -1.4934536e-06 -1.1881986e-05 -3.5123502 0 Loop time of 0.672176 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51220970947 -3.5123502076 -3.5123502076 Force two-norm initial, final = 0.0339581 1.95692e-09 Force max component initial, final = 0.0271546 8.74467e-10 Final line search alpha, max atom move = 0.5 4.37233e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56389 | 0.56389 | 0.56389 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 4.16 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.07981 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 679568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679568 -3.5103608 -3.5103608 132.75156 -52.780686 52.293521 398.74184 -3.5103608 0 679600 -3.5105187 -3.5105187 -0.11911486 -4.9330726 -14.376547 18.952275 -3.5105187 0 679700 -3.5105233 -3.5105233 -0.032140393 -1.9551074 -0.47585344 2.3345397 -3.5105233 0 679800 -3.5105233 -3.5105233 -0.0298505 -0.041620045 -0.022061685 -0.025869769 -3.5105233 0 679900 -3.5105233 -3.5105233 -0.00015645908 -0.0011535802 0.0012002861 -0.00051608313 -3.5105233 0 680000 -3.5105233 -3.5105233 -9.4531995e-08 -3.0550429e-07 7.3099572e-08 -5.1191272e-08 -3.5105233 0 680036 -3.5105233 -3.5105233 2.0171539e-08 2.1286971e-08 1.6574022e-08 2.2653623e-08 -3.5105233 0 Loop time of 0.890154 on 1 procs for 468 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51036083668 -3.51052330451 -3.51052330451 Force two-norm initial, final = 0.0367055 1.18161e-11 Force max component initial, final = 0.0293581 2.83076e-12 Final line search alpha, max atom move = 0.5 1.41538e-12 Iterations, force evaluations = 468 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74602 | 0.74602 | 0.74602 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036719 | 0.036719 | 0.036719 | 0.0 | 4.12 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.1068 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 680036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680036 -3.5086133 -3.5086133 133.52408 -45.005809 48.229368 397.34867 -3.5086133 0 680100 -3.5087672 -3.5087672 -9.6685586 -8.0418874 -0.18312114 -20.780667 -3.5087672 0 680200 -3.5087681 -3.5087681 -0.30072533 0.4679436 -1.0419139 -0.32820565 -3.5087681 0 680300 -3.5087681 -3.5087681 -0.033684058 -0.18092006 0.02514815 0.054719733 -3.5087681 0 680400 -3.5087681 -3.5087681 -0.00053537162 -0.00033658829 5.2991266e-05 -0.0013225178 -3.5087681 0 680409 -3.5087681 -3.5087681 -6.2023325e-06 -5.5107287e-06 3.2019719e-05 -4.5115988e-05 -3.5087681 0 Loop time of 0.725463 on 1 procs for 373 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50861325214 -3.50876812326 -3.50876812326 Force two-norm initial, final = 0.036164 7.556e-08 Force max component initial, final = 0.0292667 1.52268e-08 Final line search alpha, max atom move = 0.5 7.61339e-09 Iterations, force evaluations = 373 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61782 | 0.61782 | 0.61782 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 3.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.06 Other | | 0.07887 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 680409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680409 -3.5070727 -3.5070727 117.5192 -43.329602 41.590264 354.29692 -3.5070727 0 680500 -3.5071977 -3.5071977 0.33309834 0.19092204 0.59029917 0.2180738 -3.5071977 0 680600 -3.5071978 -3.5071978 0.020542463 0.085781195 -0.0093013625 -0.014852442 -3.5071978 0 680700 -3.5071978 -3.5071978 0.00037388143 -2.415838e-05 -0.00074988165 0.0018956843 -3.5071978 0 680771 -3.5071978 -3.5071978 8.7571722e-07 -7.9508163e-06 -2.8466972e-06 1.3424665e-05 -3.5071978 0 Loop time of 0.875928 on 1 procs for 362 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50707269776 -3.5071977745 -3.5071977745 Force two-norm initial, final = 0.0322936 2.31157e-09 Force max component initial, final = 0.026106 9.89152e-10 Final line search alpha, max atom move = 0.5 4.94576e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73137 | 0.73137 | 0.73137 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 4.61 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.05 Other | | 0.1037 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 680771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680771 -3.5057795 -3.5057795 99.773287 -36.448684 33.957029 301.81152 -3.5057795 0 680800 -3.5058667 -3.5058667 -14.277468 -4.4511518 7.2072519 -45.588504 -3.5058667 0 680900 -3.5058704 -3.5058704 -0.43183732 -1.0778902 -0.33170501 0.1140833 -3.5058704 0 681000 -3.5058704 -3.5058704 0.018461353 0.022955195 0.039624334 -0.0071954703 -3.5058704 0 681100 -3.5058704 -3.5058704 -9.1587946e-05 -0.00011702127 7.29357e-05 -0.00023067826 -3.5058704 0 681126 -3.5058704 -3.5058704 -1.8910829e-07 1.1176885e-05 -7.8281664e-06 -3.9160432e-06 -3.5058704 0 Loop time of 0.699032 on 1 procs for 355 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50577954739 -3.50587038629 -3.50587038629 Force two-norm initial, final = 0.0274076 3.21643e-09 Force max component initial, final = 0.0222466 8.65823e-10 Final line search alpha, max atom move = 0.5 4.32912e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59145 | 0.59145 | 0.59145 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 4.28 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.05 Other | | 0.07718 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 681126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681126 -3.5047544 -3.5047544 79.369082 -29.281152 26.658971 240.72943 -3.5047544 0 681200 -3.5048127 -3.5048127 -1.5140047 -1.9832793 -0.81553253 -1.7432022 -3.5048127 0 681295 -3.5048127 -3.5048127 0.0033308212 0.011872777 -0.0033875131 0.0015071997 -3.5048127 0 Loop time of 0.305505 on 1 procs for 169 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 = -3.50475438638 -3.50481270515 -3.50481270515 Force two-norm initial, final = 0.0218164 9.45887e-07 Force max component initial, final = 0.0177498 8.75674e-07 Final line search alpha, max atom move = 1 8.75674e-07 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25735 | 0.25735 | 0.25735 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012683 | 0.012683 | 0.012683 | 0.0 | 4.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.06 Other | | 0.03527 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 681295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681295 -3.5040009 -3.5040009 57.872817 -22.374075 19.114972 176.87755 -3.5040009 0 681300 -3.5040236 -3.5040236 -4.2553623 -2.0984046 14.323828 -24.991511 -3.5040236 0 681400 -3.5040329 -3.5040329 0.16170954 0.29257797 0.37205837 -0.17950772 -3.5040329 0 681500 -3.5040329 -3.5040329 -0.0055150833 0.01234721 -0.0094415773 -0.019450883 -3.5040329 0 681600 -3.5040329 -3.5040329 -0.00019564161 -0.00013837628 -0.0001488642 -0.00029968437 -3.5040329 0 681700 -3.5040329 -3.5040329 -2.5930013e-06 -1.0439147e-06 -4.4095496e-06 -2.3255396e-06 -3.5040329 0 681735 -3.5040329 -3.5040329 -4.3668764e-08 -8.6482446e-08 -5.628655e-08 1.1762702e-08 -3.5040329 0 Loop time of 0.907381 on 1 procs for 440 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50400091925 -3.50403286787 -3.50403286787 Force two-norm initial, final = 0.0160026 3.58425e-11 Force max component initial, final = 0.0130451 7.60901e-12 Final line search alpha, max atom move = 0.5 3.80451e-12 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76834 | 0.76834 | 0.76834 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 3.87 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.1033 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 681735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681735 -3.5035231 -3.5035231 37.043422 -16.716151 12.183127 115.66329 -3.5035231 0 681800 -3.5035363 -3.5035363 -0.12149758 0.30377579 -0.62346706 -0.044801476 -3.5035363 0 681900 -3.5035364 -3.5035364 -0.093127609 -0.036524992 -0.13477753 -0.10808031 -3.5035364 0 682000 -3.5035364 -3.5035364 -0.00068755479 -0.0010619791 0.00098922595 -0.0019899112 -3.5035364 0 682019 -3.5035364 -3.5035364 0.0010285111 0.0017362697 -0.00012823655 0.0014775001 -3.5035364 0 Loop time of 0.606626 on 1 procs for 284 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50352314216 -3.50353635723 -3.50353635723 Force two-norm initial, final = 0.0103762 1.96602e-07 Force max component initial, final = 0.00853207 1.28097e-07 Final line search alpha, max atom move = 1 1.28097e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51633 | 0.51633 | 0.51633 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 3.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.06 Other | | 0.06713 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 682019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682019 -3.5033178 -3.5033178 16.242394 -4.7151386 4.3322615 49.110058 -3.5033178 0 682100 -3.5033203 -3.5033203 -0.023180786 0.062575157 0.082891593 -0.21500911 -3.5033203 0 682200 -3.5033203 -3.5033203 -0.029671828 -0.0076735751 -0.0090716832 -0.072270226 -3.5033203 0 682246 -3.5033203 -3.5033203 -0.00035547159 -0.00090391437 -0.00061373169 0.0004512313 -3.5033203 0 Loop time of 0.439677 on 1 procs for 227 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 = -3.50331778179 -3.50332031382 -3.50332031382 Force two-norm initial, final = 0.00440996 1.38393e-07 Force max component initial, final = 0.00362313 6.6691e-08 Final line search alpha, max atom move = 1 6.6691e-08 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36915 | 0.36915 | 0.36915 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 4.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.06 Other | | 0.05208 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 682246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682246 -3.5033835 -3.5033835 -6.7597082 1.0152689 -4.4236138 -16.87078 -3.5033835 0 682300 -3.5033837 -3.5033837 -0.0074485352 -0.028718377 -0.023732722 0.030105494 -3.5033837 0 682400 -3.5033837 -3.5033837 0.00073840695 0.00068066842 0.00088927282 0.0006452796 -3.5033837 0 682500 -3.5033837 -3.5033837 -1.5624749e-06 -2.9059034e-06 -1.5362514e-06 -2.4526992e-07 -3.5033837 0 682600 -3.5033837 -3.5033837 3.5168054e-09 -7.7473055e-09 8.5877704e-09 9.7099514e-09 -3.5033837 0 682601 -3.5033837 -3.5033837 -4.4020535e-08 -6.0870434e-08 -3.7382521e-08 -3.3808651e-08 -3.5033837 0 Loop time of 0.844585 on 1 procs for 355 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50338345154 -3.50338368643 -3.50338368643 Force two-norm initial, final = 0.00146928 5.9017e-12 Force max component initial, final = 0.00124472 4.49091e-12 Final line search alpha, max atom move = 1 4.49091e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6629 | 0.6629 | 0.6629 | 0.0 | 78.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044599 | 0.044599 | 0.044599 | 0.0 | 5.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.04 Other | | 0.1366 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 682601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682601 -3.5037218 -3.5037218 -23.859842 10.982944 -8.2245365 -74.337935 -3.5037218 0 682700 -3.5037278 -3.5037278 0.10552948 0.17502175 0.10226089 0.039305796 -3.5037278 0 682800 -3.5037278 -3.5037278 0.0010362563 0.00014281226 0.0013169031 0.0016490536 -3.5037278 0 682900 -3.5037278 -3.5037278 4.3025938e-07 -1.0372072e-06 3.6719863e-07 1.9607867e-06 -3.5037278 0 682956 -3.5037278 -3.5037278 -3.1291971e-09 -2.5890302e-08 3.2900299e-08 -1.6397588e-08 -3.5037278 0 Loop time of 0.75595 on 1 procs for 355 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50372180337 -3.50372776496 -3.50372776496 Force two-norm initial, final = 0.00671251 2.55258e-11 Force max component initial, final = 0.00548453 6.02895e-12 Final line search alpha, max atom move = 0.5 3.01447e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62996 | 0.62996 | 0.62996 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043881 | 0.043881 | 0.043881 | 0.0 | 5.80 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.05 Other | | 0.08164 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 682956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682956 -3.5043328 -3.5043328 -44.583424 17.472874 -14.544055 -136.67909 -3.5043328 0 683000 -3.5043523 -3.5043523 -4.6241785 -11.092936 6.6750208 -9.4546206 -3.5043523 0 683100 -3.5043525 -3.5043525 0.17516172 0.27589839 0.10921313 0.14037363 -3.5043525 0 683200 -3.5043525 -3.5043525 -6.7166531e-06 8.9744626e-06 -0.00024780183 0.00021867741 -3.5043525 0 683300 -3.5043525 -3.5043525 -1.9872841e-05 -1.9512314e-05 8.1452104e-06 -4.8251421e-05 -3.5043525 0 683400 -3.5043525 -3.5043525 -6.350792e-08 1.6527748e-07 -1.9658777e-07 -1.5921347e-07 -3.5043525 0 683465 -3.5043525 -3.5043525 -1.8908605e-09 -9.5477235e-09 -2.3395379e-09 6.21468e-09 -3.5043525 0 Loop time of 1.01337 on 1 procs for 509 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5043327516 -3.50435254783 -3.50435254783 Force two-norm initial, final = 0.0122342 8.72782e-13 Force max component initial, final = 0.0100831 7.0423e-13 Final line search alpha, max atom move = 1 7.0423e-13 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83183 | 0.83183 | 0.83183 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059332 | 0.059332 | 0.059332 | 0.0 | 5.85 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.1215 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 683465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683465 -3.505217 -3.505217 -61.882551 23.362986 -20.216249 -188.79439 -3.505217 0 683500 -3.5052565 -3.5052565 -13.599846 -18.362702 -12.729423 -9.7074133 -3.5052565 0 683600 -3.5052572 -3.5052572 0.075408225 0.0080356301 -0.089968024 0.30815707 -3.5052572 0 683700 -3.5052572 -3.5052572 -0.00091437133 -0.0010416099 -0.00064357232 -0.0010579318 -3.5052572 0 683800 -3.5052572 -3.5052572 3.6741683e-05 3.5742123e-05 3.1711981e-05 4.2770944e-05 -3.5052572 0 683820 -3.5052572 -3.5052572 -3.7931243e-08 4.6333444e-07 -1.2516149e-06 6.7448674e-07 -3.5052572 0 Loop time of 0.653368 on 1 procs for 355 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50521700654 -3.50525720425 -3.50525720425 Force two-norm initial, final = 0.0170565 2.83025e-10 Force max component initial, final = 0.0139256 9.23014e-11 Final line search alpha, max atom move = 0.5 4.61507e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.548 | 0.548 | 0.548 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 4.32 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.06 Other | | 0.07666 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 683820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683820 -3.5063711 -3.5063711 -80.036808 27.269567 -26.524282 -240.85571 -3.5063711 0 683900 -3.5064381 -3.5064381 -1.5739861 -1.9902236 -1.0193251 -1.7124098 -3.5064381 0 684000 -3.5064381 -3.5064381 -0.00053675602 -0.00048723904 -0.0024117108 0.0012886818 -3.5064381 0 684060 -3.5064381 -3.5064381 -8.5348823e-05 -0.00010915531 -0.00012171742 -2.517374e-05 -3.5064381 0 Loop time of 0.434713 on 1 procs for 240 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50637108564 -3.50643811358 -3.50643811358 Force two-norm initial, final = 0.0217889 2.86117e-08 Force max component initial, final = 0.0177617 8.97369e-09 Final line search alpha, max atom move = 1 8.97369e-09 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36478 | 0.36478 | 0.36478 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 4.22 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.06 Other | | 0.05125 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 684060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684060 -3.5077833 -3.5077833 -93.364496 35.581979 -30.516176 -285.15929 -3.5077833 0 684100 -3.5078783 -3.5078783 -3.4218422 -17.086313 -8.5030089 15.323795 -3.5078783 0 684200 -3.5078798 -3.5078798 0.2541017 0.99373506 -0.57454094 0.34311097 -3.5078798 0 684300 -3.5078798 -3.5078798 0.0023548163 0.0039633941 0.0022263398 0.000874715 -3.5078798 0 684306 -3.5078798 -3.5078798 0.00034832853 0.0014485562 -0.0013066385 0.00090306782 -3.5078798 0 Loop time of 0.500366 on 1 procs for 246 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 = -3.50778326574 -3.50787979065 -3.50787979065 Force two-norm initial, final = 0.0259068 1.70145e-07 Force max component initial, final = 0.0210229 1.0675e-07 Final line search alpha, max atom move = 1 1.0675e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41744 | 0.41744 | 0.41744 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 4.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.06 Other | | 0.0617 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 684306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684306 -3.5094176 -3.5094176 -106.66055 38.895785 -36.456488 -322.42096 -3.5094176 0 684400 -3.509543 -3.509543 0.48749092 0.43662145 0.43653608 0.58931524 -3.509543 0 684500 -3.5095431 -3.5095431 -0.0026399091 -0.00075991893 0.00056080841 -0.0077206167 -3.5095431 0 684593 -3.5095431 -3.5095431 -2.9564322e-05 -3.7508344e-05 -2.5339969e-05 -2.5844654e-05 -3.5095431 0 Loop time of 0.527481 on 1 procs for 287 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 = -3.50941760969 -3.50954305996 -3.50954305996 Force two-norm initial, final = 0.0293348 4.20667e-09 Force max component initial, final = 0.0237621 2.76306e-09 Final line search alpha, max atom move = 1 2.76306e-09 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44146 | 0.44146 | 0.44146 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 4.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.06 Other | | 0.06286 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 684593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684593 -3.5112046 -3.5112046 -116.68206 39.491673 -43.063309 -346.47454 -3.5112046 0 684600 -3.5113188 -3.5113188 30.150438 -7.8080437 -93.512477 191.77183 -3.5113188 0 684700 -3.5113499 -3.5113499 -1.1689518 -2.1276399 -1.8699441 0.49072878 -3.5113499 0 684800 -3.5113499 -3.5113499 -0.22303313 -0.1402713 -0.35235275 -0.17647535 -3.5113499 0 684900 -3.5113499 -3.5113499 -0.010003074 -0.0044645948 -0.016170828 -0.0093737985 -3.5113499 0 685000 -3.5113499 -3.5113499 0.00032714497 0.00043933859 0.00039466026 0.00014743607 -3.5113499 0 685100 -3.5113499 -3.5113499 1.5733531e-07 -1.5939715e-08 -5.7872191e-08 5.4581784e-07 -3.5113499 0 685103 -3.5113499 -3.5113499 2.4137675e-07 9.7488133e-08 1.5091483e-07 4.757273e-07 -3.5113499 0 Loop time of 0.974805 on 1 procs for 510 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 = -3.51120455117 -3.51134993289 -3.51134993289 Force two-norm initial, final = 0.0315156 3.78025e-11 Force max component initial, final = 0.0255254 3.50494e-11 Final line search alpha, max atom move = 1 3.50494e-11 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81438 | 0.81438 | 0.81438 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040808 | 0.040808 | 0.040808 | 0.0 | 4.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.1189 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 685103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685103 -3.5130115 -3.5130115 -113.38399 41.649393 -44.853595 -336.94776 -3.5130115 0 685200 -3.5131531 -3.5131531 1.490092 -0.56307957 2.9346469 2.0987087 -3.5131531 0 685300 -3.5131532 -3.5131532 0.12919926 0.021866867 0.33749003 0.028240879 -3.5131532 0 685400 -3.5131532 -3.5131532 0.0022442543 0.0029058777 0.0088935416 -0.0050666565 -3.5131532 0 685500 -3.5131532 -3.5131532 -0.0015252106 -0.00071930242 -0.0036190102 -0.00023731918 -3.5131532 0 685600 -3.5131532 -3.5131532 0.00010268855 0.00014028641 7.0464543e-05 9.7314681e-05 -3.5131532 0 685675 -3.5131532 -3.5131532 -5.3049353e-08 1.041188e-05 -4.2635903e-06 -6.3074381e-06 -3.5131532 0 Loop time of 1.18635 on 1 procs for 572 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51301154708 -3.51315317752 -3.51315317752 Force two-norm initial, final = 0.0308961 1.12113e-09 Force max component initial, final = 0.0248137 7.6636e-10 Final line search alpha, max atom move = 1 7.6636e-10 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043874 | 0.043874 | 0.043874 | 0.0 | 3.70 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.1392 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 685675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685675 -3.5146147 -3.5146147 -101.27358 38.063199 -45.741827 -296.14212 -3.5146147 0 685700 -3.5147178 -3.5147178 6.3936729 -0.66255703 6.6247572 13.218819 -3.5147178 0 685800 -3.5147226 -3.5147226 -0.42723728 0.38159529 -0.5173729 -1.1459342 -3.5147226 0 685900 -3.5147226 -3.5147226 0.00053816387 -0.00085201026 0.00056673292 0.001899769 -3.5147226 0 685956 -3.5147226 -3.5147226 -0.0011176755 -0.0015299549 -0.00056798246 -0.001255089 -3.5147226 0 Loop time of 0.569533 on 1 procs for 281 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 = -3.51461472463 -3.51472263919 -3.51472263919 Force two-norm initial, final = 0.027192 1.57211e-07 Force max component initial, final = 0.0218005 1.12574e-07 Final line search alpha, max atom move = 1 1.12574e-07 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47674 | 0.47674 | 0.47674 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 4.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.06 Other | | 0.06867 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 685956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685956 -3.5157129 -3.5157129 -66.696441 35.171258 -39.694027 -195.56655 -3.5157129 0 686000 -3.5157604 -3.5157604 -8.5006272 -4.2610114 -14.151311 -7.0895586 -3.5157604 0 686100 -3.5157606 -3.5157606 -0.40013987 -0.11696737 -0.73463635 -0.34881589 -3.5157606 0 686200 -3.5157606 -3.5157606 0.00015656029 0.00070687041 4.788322e-05 -0.00028507277 -3.5157606 0 686300 -3.5157606 -3.5157606 -1.0363535e-05 -1.6615554e-05 -3.124973e-05 1.677468e-05 -3.5157606 0 686356 -3.5157606 -3.5157606 6.950559e-06 8.748658e-06 7.2670708e-06 4.8359482e-06 -3.5157606 0 Loop time of 0.839459 on 1 procs for 400 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51571290894 -3.51576058578 -3.51576058578 Force two-norm initial, final = 0.0182811 9.14043e-10 Force max component initial, final = 0.014392 6.43608e-10 Final line search alpha, max atom move = 1 6.43608e-10 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69792 | 0.69792 | 0.69792 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035993 | 0.035993 | 0.035993 | 0.0 | 4.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.105 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 686356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686356 -3.5159876 -3.5159876 -13.427714 29.728755 -25.857683 -44.154213 -3.5159876 0 686400 -3.5159902 -3.5159902 -0.00036010806 0.21487948 0.49129703 -0.70725684 -3.5159902 0 686500 -3.5159902 -3.5159902 -0.012762483 -0.0060578159 -0.01400303 -0.018226604 -3.5159902 0 686600 -3.5159902 -3.5159902 -1.4308156e-06 1.8093518e-06 -9.9938043e-06 3.8920056e-06 -3.5159902 0 686700 -3.5159902 -3.5159902 1.7418633e-08 8.4580668e-09 2.4672164e-08 1.9125669e-08 -3.5159902 0 686766 -3.5159902 -3.5159902 -1.2050542e-09 -1.0625252e-09 -1.5254909e-09 -1.0271465e-09 -3.5159902 0 Loop time of 0.847968 on 1 procs for 410 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 = -3.51598760956 -3.51599021952 -3.51599021952 Force two-norm initial, final = 0.0050139 2.69093e-13 Force max component initial, final = 0.00324872 1.12242e-13 Final line search alpha, max atom move = 1 1.12242e-13 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70632 | 0.70632 | 0.70632 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 4.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.1054 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 686766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686766 -3.5152832 -3.5152832 47.476822 17.285346 -10.057871 135.20299 -3.5152832 0 686800 -3.5153037 -3.5153037 3.1157853 -11.262644 8.2535104 12.35649 -3.5153037 0 686900 -3.515304 -3.515304 -0.01200309 -0.026392913 -0.0024628995 -0.0071534589 -3.515304 0 687000 -3.515304 -3.515304 -0.00026388607 -0.00051261553 0.00019411085 -0.00047315354 -3.515304 0 687100 -3.515304 -3.515304 2.8884223e-07 -8.1143025e-07 2.5527582e-06 -8.7480122e-07 -3.515304 0 687200 -3.515304 -3.515304 3.1796888e-08 2.5915566e-08 -7.1531213e-08 1.4100631e-07 -3.515304 0 687300 -3.515304 -3.515304 6.3743992e-10 6.6472865e-10 5.6408176e-10 6.8350933e-10 -3.515304 0 687308 -3.515304 -3.515304 4.9169841e-10 -2.8200243e-10 2.0188121e-09 -2.6171448e-10 -3.515304 0 Loop time of 1.03273 on 1 procs for 542 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 = -3.51528323553 -3.51530397379 -3.51530397379 Force two-norm initial, final = 0.0124568 1.58955e-13 Force max component initial, final = 0.00994738 1.48553e-13 Final line search alpha, max atom move = 1 1.48553e-13 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86066 | 0.86066 | 0.86066 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044483 | 0.044483 | 0.044483 | 0.0 | 4.31 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.1268 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 687308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687308 -3.5137382 -3.5137382 105.4801 5.0524582 6.6796003 304.70825 -3.5137382 0 687400 -3.5138377 -3.5138377 2.4260191 1.1664571 0.77854815 5.3330522 -3.5138377 0 687500 -3.5138379 -3.5138379 0.092473213 -0.063888606 0.15701638 0.18429187 -3.5138379 0 687600 -3.5138379 -3.5138379 0.0077163871 0.004248655 0.020072001 -0.0011714946 -3.5138379 0 687700 -3.5138379 -3.5138379 -0.0002113489 -0.00145498 -0.00029096827 0.0011119015 -3.5138379 0 687800 -3.5138379 -3.5138379 -1.0255609e-05 5.729353e-06 -1.2132522e-05 -2.436366e-05 -3.5138379 0 687900 -3.5138379 -3.5138379 2.2517906e-07 3.1987765e-07 2.0385347e-07 1.5180607e-07 -3.5138379 0 688000 -3.5138379 -3.5138379 2.1341911e-09 1.2197697e-09 6.8040059e-09 -1.6212024e-09 -3.5138379 0 688002 -3.5138379 -3.5138379 -4.8179409e-09 -2.3610464e-09 -1.0954592e-08 -1.1381844e-09 -3.5138379 0 Loop time of 1.30021 on 1 procs for 694 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5137381573 -3.51383788989 -3.51383788989 Force two-norm initial, final = 0.0278419 8.75122e-13 Force max component initial, final = 0.0224215 8.06291e-13 Final line search alpha, max atom move = 1 8.06291e-13 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055907 | 0.055907 | 0.055907 | 0.0 | 4.30 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.1583 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 688002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688002 -3.5117025 -3.5117025 143.18602 -13.359188 18.518795 424.39845 -3.5117025 0 688100 -3.5118861 -3.5118861 -0.46791462 1.3312254 -1.0663125 -1.6686567 -3.5118861 0 688200 -3.5118861 -3.5118861 -0.061725823 -0.10933642 0.062399814 -0.13824086 -3.5118861 0 688269 -3.5118861 -3.5118861 0.0003211106 7.3337492e-05 -0.007061719 0.0079517133 -3.5118861 0 Loop time of 0.530886 on 1 procs for 267 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 = -3.51170253728 -3.51188613518 -3.51188613518 Force two-norm initial, final = 0.0386603 8.76434e-07 Force max component initial, final = 0.0312378 5.85238e-07 Final line search alpha, max atom move = 1 5.85238e-07 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44272 | 0.44272 | 0.44272 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 4.21 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.06 Other | | 0.06543 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 688269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688269 -3.5095183 -3.5095183 161.79295 -20.327439 25.130329 480.57597 -3.5095183 0 688300 -3.5097401 -3.5097401 17.21581 26.081732 51.416394 -25.850697 -3.5097401 0 688400 -3.5097464 -3.5097464 -0.040239399 1.3529866 -1.3564181 -0.11728666 -3.5097464 0 688500 -3.5097464 -3.5097464 0.079434296 0.12594207 0.062632182 0.049728633 -3.5097464 0 688600 -3.5097464 -3.5097464 0.0010579968 -0.0015368756 0.0026684855 0.0020423805 -3.5097464 0 688625 -3.5097464 -3.5097464 1.1357001e-05 6.8989474e-06 -5.8687782e-06 3.3040832e-05 -3.5097464 0 Loop time of 0.63806 on 1 procs for 356 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50951832668 -3.50974642908 -3.50974642908 Force two-norm initial, final = 0.0436576 1.27373e-07 Force max component initial, final = 0.0353868 2.71813e-08 Final line search alpha, max atom move = 0.5 1.35906e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53501 | 0.53501 | 0.53501 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026956 | 0.026956 | 0.026956 | 0.0 | 4.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.06 Other | | 0.07561 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 688625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688625 -3.5074124 -3.5074124 159.69091 -30.272671 26.658438 482.68697 -3.5074124 0 688700 -3.507639 -3.507639 -0.18784531 -2.6140557 0.39749325 1.6530265 -3.507639 0 688800 -3.5076391 -3.5076391 -0.0056853372 -0.014180244 0.02187796 -0.024753728 -3.5076391 0 688900 -3.5076391 -3.5076391 0.00022536497 -0.00045436677 0.00036332529 0.00076713638 -3.5076391 0 688980 -3.5076391 -3.5076391 -1.029609e-07 4.0955021e-06 -2.6053059e-06 -1.7990789e-06 -3.5076391 0 Loop time of 0.651758 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50741238736 -3.50763909952 -3.50763909952 Force two-norm initial, final = 0.0437648 1.40291e-09 Force max component initial, final = 0.0355586 3.05203e-10 Final line search alpha, max atom move = 0.5 1.52602e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54476 | 0.54476 | 0.54476 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 4.19 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.06 Other | | 0.07921 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 688980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688980 -3.5085829 -3.5085829 -65.535713 -14.225562 15.937976 -198.31955 -3.5085829 0 689000 -3.5086257 -3.5086257 -22.869718 -6.3363012 -31.618095 -30.654757 -3.5086257 0 689100 -3.5086285 -3.5086285 -0.014539254 -0.10640921 0.053472734 0.0093187189 -3.5086285 0 689200 -3.5086285 -3.5086285 0.0047711359 0.010724363 0.0043621145 -0.00077306962 -3.5086285 0 689300 -3.5086285 -3.5086285 -5.4101372e-05 7.4394262e-06 -5.7954835e-05 -0.00011178871 -3.5086285 0 689336 -3.5086285 -3.5086285 1.2985944e-08 2.1320942e-07 -3.548463e-08 -1.3876696e-07 -3.5086285 0 Loop time of 0.623087 on 1 procs for 356 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50858286881 -3.50862848622 -3.50862848622 Force two-norm initial, final = 0.0179513 2.12834e-10 Force max component initial, final = 0.0146167 4.97661e-11 Final line search alpha, max atom move = 0.5 2.48831e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52359 | 0.52359 | 0.52359 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 4.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.06 Other | | 0.07278 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 689336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689336 -3.5065234 -3.5065234 145.70349 -38.177537 32.726161 442.56186 -3.5065234 0 689400 -3.5067138 -3.5067138 -5.1101362 -0.010403898 -7.7442305 -7.5757742 -3.5067138 0 689500 -3.5067139 -3.5067139 -0.095405945 -0.10001836 -0.12451256 -0.061686919 -3.5067139 0 689600 -3.5067139 -3.5067139 -0.00013423075 8.4225362e-05 -0.00076214249 0.00027522489 -3.5067139 0 689691 -3.5067139 -3.5067139 -2.2800727e-07 4.666036e-06 -2.1527017e-06 -3.1973561e-06 -3.5067139 0 Loop time of 0.665858 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5065234482 -3.50671393476 -3.50671393476 Force two-norm initial, final = 0.0400654 4.3355e-09 Force max component initial, final = 0.0326107 9.79228e-10 Final line search alpha, max atom move = 0.5 4.89614e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5568 | 0.5568 | 0.5568 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 4.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.06 Other | | 0.08032 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 689691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689691 -3.5048667 -3.5048667 128.02621 -38.153713 28.153548 394.07879 -3.5048667 0 689700 -3.5049912 -3.5049912 26.981175 5.8617673 44.274059 30.807699 -3.5049912 0 689800 -3.5050184 -3.5050184 1.1591354 0.9246611 1.7971014 0.75564374 -3.5050184 0 689900 -3.5050184 -3.5050184 0.0076993447 0.0017050961 0.0054835191 0.015909419 -3.5050184 0 690000 -3.5050184 -3.5050184 7.0866077e-05 6.2860931e-05 -1.8782432e-05 0.00016851973 -3.5050184 0 690032 -3.5050184 -3.5050184 9.7577816e-05 6.3593475e-05 -7.687135e-06 0.00023682711 -3.5050184 0 Loop time of 0.64427 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50486671603 -3.50501844913 -3.50501844913 Force two-norm initial, final = 0.0356607 2.25359e-08 Force max component initial, final = 0.0290511 1.74582e-08 Final line search alpha, max atom move = 1 1.74582e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53716 | 0.53716 | 0.53716 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027816 | 0.027816 | 0.027816 | 0.0 | 4.32 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.05 Other | | 0.07885 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 690032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690032 -3.5034708 -3.5034708 110.27329 -31.90134 24.121139 338.60007 -3.5034708 0 690100 -3.5035824 -3.5035824 4.1161878 0.49779601 6.3158753 5.5348922 -3.5035824 0 690200 -3.5035825 -3.5035825 0.044454603 0.044598826 -0.0087839701 0.097548954 -3.5035825 0 690300 -3.5035825 -3.5035825 8.537916e-05 6.2991531e-05 0.00017215363 2.0992322e-05 -3.5035825 0 690387 -3.5035825 -3.5035825 9.2275587e-08 -2.3642742e-06 -1.0621706e-06 3.7032715e-06 -3.5035825 0 Loop time of 0.619437 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50347078502 -3.50358250156 -3.50358250156 Force two-norm initial, final = 0.0304948 6.1943e-10 Force max component initial, final = 0.0249712 2.73107e-10 Final line search alpha, max atom move = 0.5 1.36553e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52001 | 0.52001 | 0.52001 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 4.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.06 Other | | 0.07263 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 690387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690387 -3.5023471 -3.5023471 89.087666 -28.108594 19.058442 276.31315 -3.5023471 0 690400 -3.5024117 -3.5024117 -32.867814 -40.919357 -59.802114 2.1180272 -3.5024117 0 690500 -3.5024214 -3.5024214 -0.017943563 -0.056759993 0.17517468 -0.17224538 -3.5024214 0 690600 -3.5024214 -3.5024214 0.0011274429 0.0009440909 0.0067207524 -0.0042825147 -3.5024214 0 690700 -3.5024214 -3.5024214 0.00016826547 0.00032031214 0.00022190107 -3.7416801e-05 -3.5024214 0 690745 -3.5024214 -3.5024214 -3.6125161e-06 -3.626421e-06 -3.6177742e-06 -3.5933531e-06 -3.5024214 0 Loop time of 0.641646 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50234706596 -3.5024214494 -3.5024214494 Force two-norm initial, final = 0.0247932 7.35292e-10 Force max component initial, final = 0.0203849 2.67626e-10 Final line search alpha, max atom move = 0.5 1.33813e-10 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 4.32 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.06 Other | | 0.07538 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 690745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690745 -3.501494 -3.501494 66.513689 -23.143376 13.906412 208.77803 -3.501494 0 690800 -3.5015374 -3.5015374 0.5992072 -0.093651122 2.4033247 -0.51205199 -3.5015374 0 690900 -3.5015374 -3.5015374 0.0093332359 -0.038280705 0.02356478 0.042715633 -3.5015374 0 691000 -3.5015374 -3.5015374 0.00027585629 0.0001924624 0.00052229949 0.000112807 -3.5015374 0 691100 -3.5015374 -3.5015374 -2.050465e-08 -1.6822091e-08 -3.3091906e-08 -1.1599953e-08 -3.5015374 0 691122 -3.5015374 -3.5015374 -2.1497842e-07 -9.0883886e-07 -6.6358341e-07 9.27487e-07 -3.5015374 0 Loop time of 0.678916 on 1 procs for 377 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 = -3.50149401895 -3.50153741802 -3.50153741802 Force two-norm initial, final = 0.0187413 1.09604e-10 Force max component initial, final = 0.0154071 6.84449e-11 Final line search alpha, max atom move = 1 6.84449e-11 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56768 | 0.56768 | 0.56768 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 4.37 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.08102 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 691122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691122 -3.5009065 -3.5009065 44.687275 -18.451764 9.5131391 143.00045 -3.5009065 0 691200 -3.5009272 -3.5009272 0.14221095 -0.088565791 0.033378153 0.48182048 -3.5009272 0 691300 -3.5009272 -3.5009272 -0.00042534657 -0.030786637 -0.0071141632 0.03662476 -3.5009272 0 691400 -3.5009272 -3.5009272 -0.0013837684 -0.00077706823 -0.0088059639 0.005431727 -3.5009272 0 691477 -3.5009272 -3.5009272 2.3164292e-06 -3.9330406e-05 7.8714415e-05 -3.2434721e-05 -3.5009272 0 Loop time of 0.60678 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50090646876 -3.50092720947 -3.50092720947 Force two-norm initial, final = 0.0128466 2.61173e-08 Force max component initial, final = 0.0105553 5.81098e-09 Final line search alpha, max atom move = 0.5 2.90549e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50961 | 0.50961 | 0.50961 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 4.29 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.06 Other | | 0.07068 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 691477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691477 -3.5005815 -3.5005815 26.853006 -6.5460215 5.9866753 81.118365 -3.5005815 0 691500 -3.5005878 -3.5005878 -0.76287536 0.29025381 -4.8748103 2.2959304 -3.5005878 0 691600 -3.5005881 -3.5005881 -0.039478481 -0.0072777943 -0.053945952 -0.057211696 -3.5005881 0 691700 -3.5005881 -3.5005881 -0.00011908812 -0.00014020067 2.9442523e-06 -0.00022000794 -3.5005881 0 691800 -3.5005881 -3.5005881 -1.8554354e-07 -3.1294537e-07 -1.0844022e-07 -1.3524503e-07 -3.5005881 0 691900 -3.5005881 -3.5005881 4.5005322e-10 1.9600154e-09 6.5390676e-10 -1.2637625e-09 -3.5005881 0 691911 -3.5005881 -3.5005881 2.6065536e-09 -2.7041007e-10 3.670053e-09 4.4200179e-09 -3.5005881 0 Loop time of 0.798048 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 = -3.50058146676 -3.50058806122 -3.50058806122 Force two-norm initial, final = 0.00721652 4.58657e-13 Force max component initial, final = 0.00598854 3.26307e-13 Final line search alpha, max atom move = 1 3.26307e-13 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66801 | 0.66801 | 0.66801 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033665 | 0.033665 | 0.033665 | 0.0 | 4.22 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.09574 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 691911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691911 -3.5005151 -3.5005151 4.2335349 -3.2801839 0.77658253 15.204206 -3.5005151 0 692000 -3.5005154 -3.5005154 0.13512775 0.12744979 0.15082866 0.12710481 -3.5005154 0 692100 -3.5005154 -3.5005154 0.0017807993 -0.00097227024 -0.0074360924 0.01375076 -3.5005154 0 692200 -3.5005154 -3.5005154 -0.0034324978 -0.0076399464 -0.0043162285 0.0016586814 -3.5005154 0 692267 -3.5005154 -3.5005154 1.2848998e-05 -3.733781e-05 -5.9712613e-05 0.00013559742 -3.5005154 0 Loop time of 0.69622 on 1 procs for 356 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5005151364 -3.50051541489 -3.50051541489 Force two-norm initial, final = 0.00141977 8.90827e-08 Force max component initial, final = 0.00112255 1.59285e-08 Final line search alpha, max atom move = 0.5 7.96427e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 4.20 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.08367 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 692267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692267 -3.5007093 -3.5007093 -12.522666 7.5247701 -2.0813878 -43.011379 -3.5007093 0 692300 -3.5007113 -3.5007113 0.36971492 1.9907129 2.3560091 -3.2375772 -3.5007113 0 692400 -3.5007113 -3.5007113 -0.098349823 -0.15001367 -0.13542366 -0.0096121417 -3.5007113 0 692484 -3.5007113 -3.5007113 -0.00013314507 0.0018438409 0.0011648829 -0.003408159 -3.5007113 0 Loop time of 0.411011 on 1 procs for 217 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 = -3.50070928387 -3.50071128458 -3.50071128458 Force two-norm initial, final = 0.00388674 3.1434e-07 Force max component initial, final = 0.00317565 2.51635e-07 Final line search alpha, max atom move = 1 2.51635e-07 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34403 | 0.34403 | 0.34403 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 4.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.06 Other | | 0.04925 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 692484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692484 -3.501163 -3.501163 -32.588884 12.346816 -6.908286 -103.20518 -3.501163 0 692500 -3.5011736 -3.5011736 18.0563 12.543598 24.825218 16.800084 -3.5011736 0 692600 -3.5011745 -3.5011745 -0.04338093 0.0047591715 -0.17532425 0.040422283 -3.5011745 0 692700 -3.5011745 -3.5011745 -0.0001382724 2.5203989e-05 -0.0001531617 -0.00028685949 -3.5011745 0 692794 -3.5011745 -3.5011745 2.0148932e-07 1.2600495e-06 5.9286793e-07 -1.2484495e-06 -3.5011745 0 Loop time of 0.551422 on 1 procs for 310 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 = -3.50116298981 -3.50117449572 -3.50117449572 Force two-norm initial, final = 0.00923925 1.41109e-10 Force max component initial, final = 0.00761957 9.30163e-11 Final line search alpha, max atom move = 1 9.30163e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46438 | 0.46438 | 0.46438 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 4.17 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.05 Other | | 0.06367 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 692794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692794 -3.5018799 -3.5018799 -51.446374 17.167369 -10.805942 -160.70055 -3.5018799 0 692800 -3.5019006 -3.5019006 8.6400101 90.426665 -45.973332 -18.533302 -3.5019006 0 692900 -3.5019083 -3.5019083 0.34647849 0.20649357 0.17519615 0.65774575 -3.5019083 0 693000 -3.5019083 -3.5019083 0.0091685627 0.0049997367 0.021614781 0.00089117016 -3.5019083 0 693100 -3.5019083 -3.5019083 0.00028067281 0.00084095997 -0.00017429635 0.0001753548 -3.5019083 0 693149 -3.5019083 -3.5019083 1.5658644e-07 -9.2457509e-06 -3.667009e-06 1.3382519e-05 -3.5019083 0 Loop time of 0.678862 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50187986011 -3.50190834185 -3.50190834185 Force two-norm initial, final = 0.0143871 4.19981e-09 Force max component initial, final = 0.011863 9.87906e-10 Final line search alpha, max atom move = 0.5 4.93953e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56696 | 0.56696 | 0.56696 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 4.26 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.07 Other | | 0.08245 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 693149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693149 -3.5028649 -3.5028649 -70.605253 21.58078 -15.690574 -217.70596 -3.5028649 0 693200 -3.5029177 -3.5029177 -0.43032292 -0.60974065 1.802678 -2.4839062 -3.5029177 0 693300 -3.5029178 -3.5029178 -0.0017753328 -0.016636608 0.0026184431 0.0086921665 -3.5029178 0 693400 -3.5029178 -3.5029178 -5.6394663e-07 -1.330264e-06 2.8475058e-06 -3.2090817e-06 -3.5029178 0 693500 -3.5029178 -3.5029178 -1.0897641e-08 -5.819696e-10 -1.7561909e-08 -1.4549044e-08 -3.5029178 0 693590 -3.5029178 -3.5029178 -4.9316093e-10 -4.9927269e-10 -8.7738261e-10 -1.0282751e-10 -3.5029178 0 Loop time of 0.831646 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50286493419 -3.50291778841 -3.50291778841 Force two-norm initial, final = 0.0194693 1.12913e-13 Force max component initial, final = 0.0160681 6.47413e-14 Final line search alpha, max atom move = 1 6.47413e-14 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69651 | 0.69651 | 0.69651 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0348 | 0.0348 | 0.0348 | 0.0 | 4.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.09976 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 693590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693590 -3.5041211 -3.5041211 -88.294063 25.159581 -19.242073 -270.7997 -3.5041211 0 693600 -3.5041918 -3.5041918 -6.3898283 72.117943 -72.235348 -19.05208 -3.5041918 0 693700 -3.5042047 -3.5042047 -1.2437257 -1.582511 -1.7712477 -0.37741852 -3.5042047 0 693800 -3.5042047 -3.5042047 -0.013040554 -0.013830373 0.0052779633 -0.03056925 -3.5042047 0 693900 -3.5042047 -3.5042047 -0.00011423405 -0.00010626179 -8.3992355e-05 -0.00015244801 -3.5042047 0 693945 -3.5042047 -3.5042047 4.8882421e-08 -7.2284194e-06 5.9214352e-06 1.4536314e-06 -3.5042047 0 Loop time of 0.661708 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50412107201 -3.5042046742 -3.5042046742 Force two-norm initial, final = 0.0242443 9.42127e-10 Force max component initial, final = 0.0199816 5.33169e-10 Final line search alpha, max atom move = 0.5 2.66584e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 4.28 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.06 Other | | 0.07873 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 693945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693945 -3.5056447 -3.5056447 -102.85493 29.382036 -21.970258 -315.97657 -3.5056447 0 694000 -3.5057614 -3.5057614 12.690402 1.8931434 26.704338 9.4737249 -3.5057614 0 694100 -3.5057621 -3.5057621 0.63884527 1.0637075 0.70773192 0.14509643 -3.5057621 0 694200 -3.5057621 -3.5057621 0.039103537 0.049514468 0.058032871 0.0097632715 -3.5057621 0 694300 -3.5057621 -3.5057621 2.0255465e-07 1.8569858e-05 -1.6170624e-05 -1.7915709e-06 -3.5057621 0 694301 -3.5057621 -3.5057621 2.0255465e-07 1.8569858e-05 -1.6170624e-05 -1.7915709e-06 -3.5057621 0 Loop time of 0.671744 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50564467841 -3.50576207132 -3.50576207132 Force two-norm initial, final = 0.0284198 8.90578e-08 Force max component initial, final = 0.0233074 1.65384e-08 Final line search alpha, max atom move = 0.5 8.26919e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56226 | 0.56226 | 0.56226 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 4.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.08054 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 694301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694301 -3.5074103 -3.5074103 -116.55216 30.601655 -24.960506 -355.29764 -3.5074103 0 694400 -3.5075621 -3.5075621 0.27037606 2.3157068 -0.52598612 -0.97859249 -3.5075621 0 694500 -3.5075622 -3.5075622 -0.0076859485 -0.05532502 0.030528144 0.0017390311 -3.5075622 0 694600 -3.5075622 -3.5075622 -0.0027253442 -0.012727545 -0.023807447 0.028358959 -3.5075622 0 694656 -3.5075622 -3.5075622 2.5777436e-05 0.00033630986 0.00071216673 -0.00097114428 -3.5075622 0 Loop time of 0.669918 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50741029021 -3.50756217062 -3.50756217062 Force two-norm initial, final = 0.0320354 1.90375e-07 Force max component initial, final = 0.026198 7.161e-08 Final line search alpha, max atom move = 0.5 3.5805e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5621 | 0.5621 | 0.5621 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028018 | 0.028018 | 0.028018 | 0.0 | 4.18 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.05 Other | | 0.07936 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 694656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694656 -3.5093684 -3.5093684 -126.2084 29.573329 -27.923369 -380.27516 -3.5093684 0 694700 -3.5095447 -3.5095447 8.6319016 7.51268 8.0033376 10.379687 -3.5095447 0 694800 -3.5095468 -3.5095468 -0.50228457 -0.18077251 -0.93395349 -0.39212771 -3.5095468 0 694900 -3.5095468 -3.5095468 0.0010835096 -0.0010401091 0.0048361576 -0.00054551966 -3.5095468 0 695000 -3.5095468 -3.5095468 2.7874908e-05 0.00015647333 -0.00025900022 0.00018615162 -3.5095468 0 695100 -3.5095468 -3.5095468 6.4160596e-06 1.0635179e-05 3.3578887e-06 5.2551113e-06 -3.5095468 0 695200 -3.5095468 -3.5095468 -1.5123365e-08 1.8075508e-07 -1.4740351e-07 -7.8721658e-08 -3.5095468 0 695300 -3.5095468 -3.5095468 -3.4503807e-08 -9.4353235e-09 -6.0522319e-08 -3.3553778e-08 -3.5095468 0 695302 -3.5095468 -3.5095468 4.2865348e-09 -2.9259498e-09 1.1016045e-08 4.7695092e-09 -3.5095468 0 Loop time of 1.24068 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50936843863 -3.50954682462 -3.50954682462 Force two-norm initial, final = 0.0344195 1.26903e-12 Force max component initial, final = 0.0280279 8.11617e-13 Final line search alpha, max atom move = 1 8.11617e-13 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051983 | 0.051983 | 0.051983 | 0.0 | 4.19 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.1491 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 695302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695302 -3.5114108 -3.5114108 -127.11433 27.340627 -25.733129 -382.9505 -3.5114108 0 695400 -3.5115956 -3.5115956 0.054523491 -0.45709017 0.3678648 0.25279585 -3.5115956 0 695500 -3.5115956 -3.5115956 0.00010645537 0.00029287849 0.00039683968 -0.00037035205 -3.5115956 0 695600 -3.5115956 -3.5115956 6.7380947e-06 1.022563e-05 -3.3044324e-05 4.3032978e-05 -3.5115956 0 695657 -3.5115956 -3.5115956 -4.5924752e-10 -1.4143004e-08 3.2495189e-08 -1.9729927e-08 -3.5115956 0 Loop time of 0.642971 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51141076438 -3.51159559741 -3.51159559741 Force two-norm initial, final = 0.0347906 9.76813e-12 Force max component initial, final = 0.0282124 2.39306e-12 Final line search alpha, max atom move = 0.5 1.19653e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54007 | 0.54007 | 0.54007 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 4.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.06 Other | | 0.07542 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 695657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695657 -3.5133492 -3.5133492 -118.4542 21.413801 -24.042287 -352.73412 -3.5133492 0 695700 -3.5135056 -3.5135056 -3.8125412 0.095662934 -12.073177 0.53989094 -3.5135056 0 695800 -3.5135071 -3.5135071 -0.42628018 -0.4777646 0.68232212 -1.4833981 -3.5135071 0 695900 -3.5135071 -3.5135071 -0.0022211605 0.0013986792 -0.0030472005 -0.0050149603 -3.5135071 0 696000 -3.5135071 -3.5135071 -0.00053608017 -0.00041509322 -0.0011679907 -2.5156558e-05 -3.5135071 0 696013 -3.5135071 -3.5135071 4.3058741e-06 6.0802934e-06 2.2709017e-06 4.5664271e-06 -3.5135071 0 Loop time of 0.685817 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51334922592 -3.51350709807 -3.51350709807 Force two-norm initial, final = 0.0321488 1.05452e-08 Force max component initial, final = 0.0259749 1.95327e-09 Final line search alpha, max atom move = 0.5 9.76635e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57428 | 0.57428 | 0.57428 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 4.18 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Other | | 0.08235 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 696013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696013 -3.5149013 -3.5149013 -95.337419 9.6597546 -17.442798 -278.22922 -3.5149013 0 696100 -3.5149974 -3.5149974 4.3143844 2.8798208 6.1544276 3.9089048 -3.5149974 0 696200 -3.5149975 -3.5149975 0.097345468 0.15837222 -0.013026892 0.14669108 -3.5149975 0 696300 -3.5149975 -3.5149975 0.0060388047 0.013071461 -0.015750582 0.020795536 -3.5149975 0 696369 -3.5149975 -3.5149975 -1.4927818e-06 2.4574329e-06 -8.7242693e-06 1.788491e-06 -3.5149975 0 Loop time of 0.691603 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51490132754 -3.51499752559 -3.51499752559 Force two-norm initial, final = 0.0253299 6.02433e-08 Force max component initial, final = 0.0204804 9.5791e-09 Final line search alpha, max atom move = 0.5 4.78955e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57881 | 0.57881 | 0.57881 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029019 | 0.029019 | 0.029019 | 0.0 | 4.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.06 Other | | 0.08327 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 696369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696369 -3.5157369 -3.5157369 -49.780679 -0.49259953 -4.4442252 -144.40521 -3.5157369 0 696400 -3.5157618 -3.5157618 -2.2479487 3.2004722 -4.4631017 -5.4812168 -3.5157618 0 696500 -3.5157625 -3.5157625 0.044242401 0.13322941 0.11397791 -0.11448012 -3.5157625 0 696600 -3.5157625 -3.5157625 0.00012574508 -0.00057665304 7.4000433e-05 0.00087988786 -3.5157625 0 696659 -3.5157625 -3.5157625 -4.3042901e-06 7.5135651e-06 -1.1661869e-05 -8.7645664e-06 -3.5157625 0 Loop time of 0.56094 on 1 procs for 290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51573692657 -3.51576248139 -3.51576248139 Force two-norm initial, final = 0.0132023 1.46115e-09 Force max component initial, final = 0.0106265 8.58059e-10 Final line search alpha, max atom move = 1 8.58059e-10 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46854 | 0.46854 | 0.46854 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 4.22 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.06 Other | | 0.06835 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 696659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696659 -3.5156229 -3.5156229 9.6330721 -11.419834 12.48256 27.836491 -3.5156229 0 696700 -3.5156238 -3.5156238 0.66166531 2.1775444 0.88021743 -1.0727659 -3.5156238 0 696800 -3.5156238 -3.5156238 -0.049751896 -0.018277656 -0.057423929 -0.073554103 -3.5156238 0 696900 -3.5156238 -3.5156238 -3.7673535e-05 -0.00025774801 -0.00029034248 0.00043506989 -3.5156238 0 697000 -3.5156238 -3.5156238 5.8533271e-06 2.9950409e-06 8.1538647e-06 6.4110758e-06 -3.5156238 0 697100 -3.5156238 -3.5156238 -5.1052713e-07 -7.3662922e-07 -2.8763995e-07 -5.0731221e-07 -3.5156238 0 697200 -3.5156238 -3.5156238 3.7085466e-08 -3.7450578e-08 1.7074818e-08 1.3163216e-07 -3.5156238 0 697300 -3.5156238 -3.5156238 -6.8711742e-10 -7.2567791e-10 -3.4544501e-10 -9.9022934e-10 -3.5156238 0 697304 -3.5156238 -3.5156238 -1.2157004e-09 -1.8028534e-09 -4.262952e-10 -1.4179527e-09 -3.5156238 0 Loop time of 1.19432 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 = -3.51562291292 -3.51562382721 -3.51562382721 Force two-norm initial, final = 0.0028184 2.14376e-13 Force max component initial, final = 0.00204813 1.32657e-13 Final line search alpha, max atom move = 1 1.32657e-13 Iterations, force evaluations = 645 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 4.24 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.06 Other | | 0.142 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 697304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697304 -3.5145922 -3.5145922 66.277971 -28.033988 28.011766 198.85613 -3.5145922 0 697400 -3.5146368 -3.5146368 -0.25644498 -1.7645408 -0.048050318 1.0432561 -3.5146368 0 697500 -3.5146369 -3.5146369 0.056965763 0.049929451 0.079358987 0.041608852 -3.5146369 0 697600 -3.5146369 -3.5146369 -0.0043794305 -0.010829574 -0.01556315 0.013254432 -3.5146369 0 697677 -3.5146369 -3.5146369 -3.1291137e-06 9.9978338e-05 -0.00011382248 4.4567984e-06 -3.5146369 0 Loop time of 0.733985 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51459217807 -3.51463686203 -3.51463686203 Force two-norm initial, final = 0.0184711 3.31766e-08 Force max component initial, final = 0.0146316 8.37602e-09 Final line search alpha, max atom move = 0.5 4.18801e-09 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6131 | 0.6131 | 0.6131 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030767 | 0.030767 | 0.030767 | 0.0 | 4.19 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.06 Other | | 0.08961 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 697677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697677 -3.5129394 -3.5129394 113.99676 -34.908491 39.647713 337.25107 -3.5129394 0 697700 -3.5130514 -3.5130514 -1.2501636 -1.8052253 -2.5349676 0.58970225 -3.5130514 0 697800 -3.5130584 -3.5130584 0.32790718 0.32025811 0.26374558 0.39971785 -3.5130584 0 697900 -3.5130584 -3.5130584 -0.0010346857 -0.0011626543 -0.0011719502 -0.00076945274 -3.5130584 0 698000 -3.5130584 -3.5130584 4.7215547e-06 5.839928e-06 7.5547687e-06 7.6996733e-07 -3.5130584 0 698032 -3.5130584 -3.5130584 2.4840542e-09 -3.249993e-07 5.5678169e-07 -2.2433022e-07 -3.5130584 0 Loop time of 0.753318 on 1 procs for 355 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51293941495 -3.51305838277 -3.51305838277 Force two-norm initial, final = 0.0309386 1.484e-10 Force max component initial, final = 0.0248193 4.09851e-11 Final line search alpha, max atom move = 0.5 2.04925e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63961 | 0.63961 | 0.63961 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 3.84 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.08427 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 698032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698032 -3.5110217 -3.5110217 138.68241 -38.569896 45.458429 409.15869 -3.5110217 0 698100 -3.5111918 -3.5111918 1.440642 1.2509113 1.5803948 1.49062 -3.5111918 0 698200 -3.5111919 -3.5111919 0.098063898 0.14357416 0.096129175 0.054488362 -3.5111919 0 698300 -3.5111919 -3.5111919 -0.0026335986 -0.0037741954 -0.0015274606 -0.0025991398 -3.5111919 0 698388 -3.5111919 -3.5111919 1.8009235e-07 4.9124623e-07 6.5175723e-08 -1.6144897e-08 -3.5111919 0 Loop time of 0.658964 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51102173637 -3.51119188286 -3.51119188286 Force two-norm initial, final = 0.0374486 1.98354e-09 Force max component initial, final = 0.0301207 4.47647e-10 Final line search alpha, max atom move = 0.5 2.23824e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55286 | 0.55286 | 0.55286 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027485 | 0.027485 | 0.027485 | 0.0 | 4.17 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.07815 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 698388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698388 -3.509104 -3.509104 140.21084 -46.768208 43.780142 423.6206 -3.509104 0 698400 -3.5092601 -3.5092601 25.409988 19.915934 31.215248 25.098781 -3.5092601 0 698500 -3.5092845 -3.5092845 0.21422306 0.26758175 0.052355057 0.32273236 -3.5092845 0 698600 -3.5092845 -3.5092845 0.0010559268 0.0025602255 0.0014082254 -0.0008006705 -3.5092845 0 698700 -3.5092845 -3.5092845 6.9001497e-05 -1.8043254e-05 0.00012065007 0.00010439768 -3.5092845 0 698744 -3.5092845 -3.5092845 -5.3621806e-09 -7.8139735e-08 1.4398906e-07 -8.1935868e-08 -3.5092845 0 Loop time of 0.651918 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50910396361 -3.5092845156 -3.5092845156 Force two-norm initial, final = 0.0387591 9.5253e-10 Force max component initial, final = 0.0311975 2.09061e-10 Final line search alpha, max atom move = 0.5 1.0453e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5471 | 0.5471 | 0.5471 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 4.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.05 Other | | 0.07703 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 698744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698744 -3.5073377 -3.5073377 135.69429 -41.946977 40.136081 408.89375 -3.5073377 0 698800 -3.5075004 -3.5075004 -0.29382763 -0.50054271 -2.2999454 1.9190052 -3.5075004 0 698900 -3.5075005 -3.5075005 -0.10991102 -0.30774261 0.16431874 -0.1863092 -3.5075005 0 699000 -3.5075005 -3.5075005 -0.0026720504 0.0083484092 9.4145036e-05 -0.016458705 -3.5075005 0 699100 -3.5075005 -3.5075005 0.0011985776 0.0050710422 0.00085277456 -0.0023280841 -3.5075005 0 699200 -3.5075005 -3.5075005 3.9115647e-05 1.5044599e-05 8.0317073e-05 2.1985268e-05 -3.5075005 0 699300 -3.5075005 -3.5075005 1.1168176e-06 1.2539644e-06 2.0736769e-06 2.2811425e-08 -3.5075005 0 699393 -3.5075005 -3.5075005 -3.8246294e-08 2.5814623e-08 -5.9980776e-08 -8.0572728e-08 -3.5075005 0 Loop time of 1.25776 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50733770868 -3.50750052113 -3.50750052113 Force two-norm initial, final = 0.0370896 7.88596e-12 Force max component initial, final = 0.0301253 5.93598e-12 Final line search alpha, max atom move = 1 5.93598e-12 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052949 | 0.052949 | 0.052949 | 0.0 | 4.21 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.1524 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 699393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699393 -3.5058007 -3.5058007 118.53362 -39.609077 34.676092 360.53384 -3.5058007 0 699400 -3.5058974 -3.5058974 -89.696401 -89.16559 -201.99193 22.068321 -3.5058974 0 699500 -3.5059288 -3.5059288 -0.1116088 -0.52088 -0.28673006 0.47278365 -3.5059288 0 699600 -3.5059289 -3.5059289 -0.052514361 -0.019937153 -0.13215126 -0.0054546746 -3.5059289 0 699700 -3.5059289 -3.5059289 -0.0015895962 -0.0019730655 -0.0023747902 -0.0004209329 -3.5059289 0 699748 -3.5059289 -3.5059289 2.9834266e-06 -0.00020764996 0.00023806962 -2.1469378e-05 -3.5059289 0 Loop time of 0.686844 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50580072303 -3.50592885036 -3.50592885036 Force two-norm initial, final = 0.0327069 4.99946e-08 Force max component initial, final = 0.0265732 1.75526e-08 Final line search alpha, max atom move = 0.5 8.77631e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57439 | 0.57439 | 0.57439 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028988 | 0.028988 | 0.028988 | 0.0 | 4.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.06 Other | | 0.08292 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 699748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699748 -3.504522 -3.504522 99.582122 -33.614095 28.262353 304.09811 -3.504522 0 699800 -3.5046132 -3.5046132 0.83726938 -0.71236098 4.2930685 -1.0688993 -3.5046132 0 699900 -3.5046133 -3.5046133 0.0068826389 0.1000881 -0.084356847 0.004916666 -3.5046133 0 699906 -3.5046133 -3.5046133 -0.007960156 -0.012603261 -0.0021341036 -0.0091431032 -3.5046133 0 Loop time of 0.285552 on 1 procs for 158 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 = -3.50452195552 -3.50461334813 -3.50461334813 Force two-norm initial, final = 0.0274945 1.68125e-06 Force max component initial, final = 0.0224218 9.29606e-07 Final line search alpha, max atom move = 1 9.29606e-07 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23952 | 0.23952 | 0.23952 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012133 | 0.012133 | 0.012133 | 0.0 | 4.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.06 Other | | 0.03368 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 699906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699906 -3.5035135 -3.5035135 78.680847 -27.169875 22.208932 241.00348 -3.5035135 0 700000 -3.5035715 -3.5035715 0.080634582 0.54056443 0.20487846 -0.50353915 -3.5035715 0 700100 -3.5035716 -3.5035716 -0.0069871691 -0.005848118 -0.0083222153 -0.0067911739 -3.5035716 0 700200 -3.5035716 -3.5035716 8.1411257e-06 -3.2043704e-05 3.981013e-05 1.6656951e-05 -3.5035716 0 700300 -3.5035716 -3.5035716 8.7145611e-08 2.836154e-07 6.3199104e-07 -6.5416961e-07 -3.5035716 0 700387 -3.5035716 -3.5035716 -5.9718851e-10 8.048201e-10 9.3343332e-10 -3.5298189e-09 -3.5035716 0 Loop time of 0.8475 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 = -3.5035135016 -3.50357155955 -3.50357155955 Force two-norm initial, final = 0.02175 4.18782e-13 Force max component initial, final = 0.0177754 2.60342e-13 Final line search alpha, max atom move = 1 2.60342e-13 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71224 | 0.71224 | 0.71224 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 4.26 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.09859 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 700387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700387 -3.5027764 -3.5027764 57.057887 -22.312799 15.876609 177.60985 -3.5027764 0 700400 -3.502804 -3.502804 -11.434434 -9.265709 -19.254162 -5.7834305 -3.502804 0 700500 -3.5028079 -3.5028079 -0.18244562 1.0808042 0.36224936 -1.9903904 -3.5028079 0 700600 -3.5028079 -3.5028079 0.0094979711 0.017914388 0.0037107063 0.0068688192 -3.5028079 0 700700 -3.5028079 -3.5028079 0.00017593298 0.0003663468 -0.00016497203 0.00032642417 -3.5028079 0 700743 -3.5028079 -3.5028079 -3.2481523e-07 1.5628173e-06 -5.4617369e-06 2.9244738e-06 -3.5028079 0 Loop time of 0.643843 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50277642655 -3.50280789974 -3.50280789974 Force two-norm initial, final = 0.0159772 6.15409e-09 Force max component initial, final = 0.0131031 1.14795e-09 Final line search alpha, max atom move = 0.5 5.73976e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5403 | 0.5403 | 0.5403 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 4.25 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.06 Other | | 0.07565 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 700743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700743 -3.5023102 -3.5023102 36.777043 -13.505263 10.732848 113.10355 -3.5023102 0 700800 -3.5023231 -3.5023231 0.62694559 0.76278645 0.32476636 0.79328394 -3.5023231 0 700900 -3.5023231 -3.5023231 0.0043976482 0.0016270032 -0.0043018741 0.015867815 -3.5023231 0 700925 -3.5023231 -3.5023231 0.00038056162 -0.0022405895 -0.0014236436 0.004805918 -3.5023231 0 Loop time of 0.348214 on 1 procs for 182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50231022619 -3.50232310919 -3.50232310919 Force two-norm initial, final = 0.0101428 6.10444e-07 Force max component initial, final = 0.00834579 3.54623e-07 Final line search alpha, max atom move = 1 3.54623e-07 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29133 | 0.29133 | 0.29133 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 4.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.06 Other | | 0.04206 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 700925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700925 -3.502111 -3.502111 17.000366 -3.2000751 5.2444099 48.956763 -3.502111 0 701000 -3.5021134 -3.5021134 0.01315496 0.018129756 -0.20416153 0.22549666 -3.5021134 0 701100 -3.5021134 -3.5021134 -0.00062994164 -0.00014058168 -0.00071945525 -0.001029788 -3.5021134 0 701200 -3.5021134 -3.5021134 3.8479458e-06 5.8610517e-06 2.5244817e-06 3.1583038e-06 -3.5021134 0 701228 -3.5021134 -3.5021134 -4.5553133e-08 -4.9486844e-08 -2.7248458e-07 1.8531203e-07 -3.5021134 0 Loop time of 0.567766 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50211095311 -3.5021134065 -3.5021134065 Force two-norm initial, final = 0.0043735 4.1179e-11 Force max component initial, final = 0.00361292 2.011e-11 Final line search alpha, max atom move = 1 2.011e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47416 | 0.47416 | 0.47416 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024257 | 0.024257 | 0.024257 | 0.0 | 4.27 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.07 Other | | 0.06888 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 701228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701228 -3.5021782 -3.5021782 -5.7457633 0.29167139 -1.6481533 -15.880808 -3.5021782 0 701300 -3.5021784 -3.5021784 -0.018752305 0.0039817489 -0.048808184 -0.011430481 -3.5021784 0 701400 -3.5021784 -3.5021784 -1.4784417e-06 6.3988952e-07 2.9066189e-06 -7.9818334e-06 -3.5021784 0 701500 -3.5021784 -3.5021784 5.9863844e-10 -1.0276501e-09 8.1282194e-10 2.0107435e-09 -3.5021784 0 701501 -3.5021784 -3.5021784 -5.1233381e-10 4.1845805e-10 -2.8324151e-10 -1.672218e-09 -3.5021784 0 Loop time of 0.525329 on 1 procs for 273 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50217817171 -3.50217840236 -3.50217840236 Force two-norm initial, final = 0.00137863 1.93659e-13 Force max component initial, final = 0.00117204 1.23414e-13 Final line search alpha, max atom move = 1 1.23414e-13 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43836 | 0.43836 | 0.43836 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 4.24 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Other | | 0.06429 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 701501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701501 -3.5025119 -3.5025119 -23.330322 10.627281 -6.5298392 -74.088408 -3.5025119 0 701600 -3.5025179 -3.5025179 -0.32846629 -0.56063691 -0.1934471 -0.23131485 -3.5025179 0 701700 -3.5025179 -3.5025179 -0.00024547632 0.0037735634 -0.0014888837 -0.0030211087 -3.5025179 0 701800 -3.5025179 -3.5025179 2.9232425e-05 2.4718309e-05 3.1452234e-05 3.1526732e-05 -3.5025179 0 701900 -3.5025179 -3.5025179 2.8705993e-07 2.746967e-07 2.7425421e-07 3.1222889e-07 -3.5025179 0 702000 -3.5025179 -3.5025179 8.9841692e-10 -7.5075818e-10 -2.6511933e-10 3.7111283e-09 -3.5025179 0 702017 -3.5025179 -3.5025179 1.0369776e-09 -9.692677e-11 7.5952276e-10 2.4483368e-09 -3.5025179 0 Loop time of 0.973935 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 = -3.50251191379 -3.50251786452 -3.50251786452 Force two-norm initial, final = 0.0066804 2.21335e-13 Force max component initial, final = 0.0054678 1.8069e-13 Final line search alpha, max atom move = 1 1.8069e-13 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81255 | 0.81255 | 0.81255 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041338 | 0.041338 | 0.041338 | 0.0 | 4.24 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.1193 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 702017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702017 -3.5031141 -3.5031141 -43.860392 16.200354 -13.047936 -134.73359 -3.5031141 0 702100 -3.5031337 -3.5031337 0.030766986 -0.2131466 0.67789041 -0.37244285 -3.5031337 0 702200 -3.5031337 -3.5031337 -0.00043228271 -0.00034463726 0.00053949128 -0.0014917022 -3.5031337 0 702300 -3.5031337 -3.5031337 -7.4136845e-07 4.7328716e-06 3.7477077e-06 -1.0704685e-05 -3.5031337 0 702400 -3.5031337 -3.5031337 5.8037341e-09 -4.1211652e-09 -1.9481056e-08 4.1013423e-08 -3.5031337 0 702498 -3.5031337 -3.5031337 1.0121938e-09 2.3144784e-09 1.3583787e-10 5.8626506e-10 -3.5031337 0 Loop time of 0.943459 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 = -3.50311406322 -3.50313370204 -3.50313370204 Force two-norm initial, final = 0.0120793 2.14467e-13 Force max component initial, final = 0.00994265 1.70767e-13 Final line search alpha, max atom move = 1 1.70767e-13 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78618 | 0.78618 | 0.78618 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 4.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.1165 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 702498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702498 -3.5039863 -3.5039863 -62.231649 21.729773 -17.163608 -191.26111 -3.5039863 0 702500 -3.503994 -3.503994 -105.23646 -189.54613 -149.13365 22.970412 -3.503994 0 702600 -3.504027 -3.504027 0.14308863 -0.30624085 0.51145055 0.22405617 -3.504027 0 702700 -3.504027 -3.504027 0.014920643 -0.025801739 0.022609902 0.047953765 -3.504027 0 702792 -3.504027 -3.504027 0.0002104989 0.0028118435 0.00039439877 -0.0025747455 -3.504027 0 Loop time of 0.537929 on 1 procs for 294 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5039863206 -3.50402697168 -3.50402697168 Force two-norm initial, final = 0.017163 2.9727e-07 Force max component initial, final = 0.0141119 2.07414e-07 Final line search alpha, max atom move = 1 2.07414e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45063 | 0.45063 | 0.45063 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 4.23 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.06 Other | | 0.06417 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 702792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702792 -3.5051302 -3.5051302 -79.808947 25.677512 -22.21468 -242.88967 -3.5051302 0 702800 -3.5051859 -3.5051859 -18.944428 -32.11731 -4.5642591 -20.151716 -3.5051859 0 702900 -3.5051977 -3.5051977 0.18012226 0.20934925 0.063174306 0.26784323 -3.5051977 0 703000 -3.5051977 -3.5051977 0.018137964 0.018922241 0.019853027 0.015638623 -3.5051977 0 703100 -3.5051977 -3.5051977 0.00077546612 0.00090568791 -0.00092319221 0.0023439027 -3.5051977 0 703200 -3.5051977 -3.5051977 -5.8031682e-06 -5.5782542e-06 -8.8143047e-06 -3.0169456e-06 -3.5051977 0 703300 -3.5051977 -3.5051977 -3.9177068e-08 -7.6249518e-08 2.9419961e-08 -7.0701645e-08 -3.5051977 0 703400 -3.5051977 -3.5051977 -1.6891905e-09 -2.0938695e-09 -2.5345293e-09 -4.3917258e-10 -3.5051977 0 703403 -3.5051977 -3.5051977 7.8103804e-10 1.9258117e-09 1.5987123e-09 -1.1814099e-09 -3.5051977 0 Loop time of 1.10037 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50513021033 -3.50519767741 -3.50519767741 Force two-norm initial, final = 0.0218703 2.16529e-13 Force max component initial, final = 0.0179171 1.42014e-13 Final line search alpha, max atom move = 1 1.42014e-13 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92124 | 0.92124 | 0.92124 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046686 | 0.046686 | 0.046686 | 0.0 | 4.24 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.06 Other | | 0.1316 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 703403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703403 -3.5065381 -3.5065381 -94.828456 31.752253 -26.491171 -289.74645 -3.5065381 0 703500 -3.5066369 -3.5066369 -0.30389271 0.19073485 -0.34624468 -0.75616829 -3.5066369 0 703600 -3.5066369 -3.5066369 -0.015411083 -0.019114719 -0.026950638 -0.00016789359 -3.5066369 0 703700 -3.5066369 -3.5066369 -0.00057700371 -0.0034560953 -0.00074083139 0.0024659155 -3.5066369 0 703758 -3.5066369 -3.5066369 1.734363e-06 3.639364e-05 -7.8919019e-06 -2.3298649e-05 -3.5066369 0 Loop time of 0.666082 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50653805435 -3.50663687555 -3.50663687555 Force two-norm initial, final = 0.0261816 1.52553e-08 Force max component initial, final = 0.0213675 2.83332e-09 Final line search alpha, max atom move = 0.5 1.41666e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55618 | 0.55618 | 0.55618 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 4.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.06 Other | | 0.08095 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 703758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703758 -3.5081848 -3.5081848 -107.74831 35.19614 -30.132614 -328.30846 -3.5081848 0 703800 -3.508313 -3.508313 -10.251729 -15.254702 -19.949182 4.448697 -3.508313 0 703900 -3.5083148 -3.5083148 0.42976035 -0.11441053 -0.070033857 1.4737255 -3.5083148 0 704000 -3.5083148 -3.5083148 0.1524182 0.075418924 0.091997949 0.28983772 -3.5083148 0 704100 -3.5083148 -3.5083148 0.048213836 0.049457841 0.046631756 0.048551912 -3.5083148 0 704200 -3.5083148 -3.5083148 0.0034739789 0.0079744391 -0.00010058145 0.0025480791 -3.5083148 0 704300 -3.5083148 -3.5083148 2.5991378e-05 4.1684034e-05 9.0361195e-06 2.7253982e-05 -3.5083148 0 704400 -3.5083148 -3.5083148 1.664584e-07 3.1042551e-07 -3.3191833e-09 1.9226888e-07 -3.5083148 0 704482 -3.5083148 -3.5083148 3.8665756e-09 4.540227e-09 -1.0977111e-09 8.1572109e-09 -3.5083148 0 Loop time of 1.3804 on 1 procs for 724 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 = -3.50818483815 -3.50831476755 -3.50831476755 Force two-norm initial, final = 0.029764 9.25517e-13 Force max component initial, final = 0.0242029 6.0137e-13 Final line search alpha, max atom move = 1 6.0137e-13 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061991 | 0.061991 | 0.061991 | 0.0 | 4.49 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.1661 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 704482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704482 -3.5100152 -3.5100152 -119.05213 35.895104 -33.843852 -359.20763 -3.5100152 0 704500 -3.5101583 -3.5101583 -21.050432 -96.419467 35.102877 -1.8347054 -3.5101583 0 704600 -3.5101707 -3.5101707 -0.097675635 0.14459852 -0.41554555 -0.022079869 -3.5101707 0 704700 -3.5101707 -3.5101707 -0.00042355611 -0.00072302453 -0.0003331042 -0.0002145396 -3.5101707 0 704800 -3.5101707 -3.5101707 -7.5793223e-06 -8.5514053e-07 -9.8505359e-06 -1.203229e-05 -3.5101707 0 704875 -3.5101707 -3.5101707 3.3260636e-07 1.6585631e-07 7.0669275e-07 1.2527001e-07 -3.5101707 0 Loop time of 0.727195 on 1 procs for 393 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 = -3.51001516484 -3.51017070252 -3.51017070252 Force two-norm initial, final = 0.0325089 5.47847e-11 Force max component initial, final = 0.0264707 5.20591e-11 Final line search alpha, max atom move = 1 5.20591e-11 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60993 | 0.60993 | 0.60993 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030522 | 0.030522 | 0.030522 | 0.0 | 4.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.0862 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 704875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704875 -3.5119226 -3.5119226 -121.56059 34.497489 -37.949494 -361.22977 -3.5119226 0 704900 -3.5120766 -3.5120766 7.6688802 -9.3547782 3.0886506 29.272768 -3.5120766 0 705000 -3.5120841 -3.5120841 -0.53084808 -0.98475417 -0.73534808 0.12755802 -3.5120841 0 705100 -3.5120841 -3.5120841 0.0019010314 0.0033621409 0.0014514026 0.0008895508 -3.5120841 0 705200 -3.5120841 -3.5120841 2.3617631e-05 -2.7617491e-05 -0.0001050802 0.00020355058 -3.5120841 0 705231 -3.5120841 -3.5120841 -7.6616445e-09 -3.8485848e-09 -2.2788407e-08 3.6520583e-09 -3.5120841 0 Loop time of 0.658012 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51192258378 -3.51208407362 -3.51208407362 Force two-norm initial, final = 0.0328704 3.77753e-10 Force max component initial, final = 0.0266087 8.56613e-11 Final line search alpha, max atom move = 0.5 4.28307e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54987 | 0.54987 | 0.54987 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 4.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.06 Other | | 0.07977 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 705231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705231 -3.5137167 -3.5137167 -111.26687 32.354576 -37.226425 -328.92875 -3.5137167 0 705300 -3.5138526 -3.5138526 1.1592512 1.6471251 2.0240026 -0.1933742 -3.5138526 0 705400 -3.5138527 -3.5138527 -0.4767612 -0.59375948 -0.55494333 -0.28158078 -3.5138527 0 705500 -3.5138527 -3.5138527 0.015951331 0.014552516 0.010930494 0.022370982 -3.5138527 0 705600 -3.5138527 -3.5138527 -0.00092701996 -0.00076092753 -0.0013658992 -0.0006542331 -3.5138527 0 705700 -3.5138527 -3.5138527 -2.922777e-05 -2.6161401e-05 -0.00010096453 3.944262e-05 -3.5138527 0 705800 -3.5138527 -3.5138527 -6.2645548e-06 -3.8098683e-06 1.5371596e-06 -1.6520956e-05 -3.5138527 0 705900 -3.5138527 -3.5138527 -1.8883205e-06 1.953532e-07 -3.5003862e-07 -5.5102761e-06 -3.5138527 0 706000 -3.5138527 -3.5138527 -1.1727596e-08 -1.0821594e-07 -1.432947e-08 8.7362621e-08 -3.5138527 0 706100 -3.5138527 -3.5138527 1.2064842e-10 -1.5249022e-09 2.5837466e-09 -6.9689918e-10 -3.5138527 0 706107 -3.5138527 -3.5138527 2.5052664e-09 -2.7262901e-09 8.1608071e-09 2.0812821e-09 -3.5138527 0 Loop time of 1.67949 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51371666902 -3.51385271832 -3.51385271832 Force two-norm initial, final = 0.0301032 7.62942e-13 Force max component initial, final = 0.0242194 6.00717e-13 Final line search alpha, max atom move = 1 6.00717e-13 Iterations, force evaluations = 876 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4001 | 1.4001 | 1.4001 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071639 | 0.071639 | 0.071639 | 0.0 | 4.27 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.06 Other | | 0.2065 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 706107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706107 -3.5151171 -3.5151171 -84.500224 26.96377 -31.43818 -249.02626 -3.5151171 0 706200 -3.5151953 -3.5151953 -0.60514603 -0.80210073 0.25812451 -1.2714619 -3.5151953 0 706300 -3.5151953 -3.5151953 -0.014084964 -0.02531879 -0.014254113 -0.0026819884 -3.5151953 0 706400 -3.5151953 -3.5151953 -1.4260643e-05 2.1050176e-05 -3.0034383e-05 -3.3797724e-05 -3.5151953 0 706443 -3.5151953 -3.5151953 1.5398782e-05 7.3600237e-05 -3.0915282e-05 3.5113925e-06 -3.5151953 0 Loop time of 0.680959 on 1 procs for 336 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 = -3.51511708727 -3.51519532252 -3.51519532252 Force two-norm initial, final = 0.0229503 6.02393e-09 Force max component initial, final = 0.0183294 5.41513e-09 Final line search alpha, max atom move = 1 5.41513e-09 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57314 | 0.57314 | 0.57314 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 4.03 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.07985 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 706443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706443 -3.5157937 -3.5157937 -39.76711 18.253028 -19.915898 -117.63846 -3.5157937 0 706500 -3.5158107 -3.5158107 3.8996377 4.4023515 2.868059 4.4285027 -3.5158107 0 706600 -3.5158107 -3.5158107 0.047220702 0.025830934 -0.039376031 0.1552072 -3.5158107 0 706700 -3.5158107 -3.5158107 -0.0065105599 -0.0069042257 -0.01951367 0.0068862157 -3.5158107 0 706800 -3.5158107 -3.5158107 5.8174199e-07 1.9552556e-06 -5.3379459e-07 3.2376494e-07 -3.5158107 0 Loop time of 0.609083 on 1 procs for 357 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51579372973 -3.51581069728 -3.51581069728 Force two-norm initial, final = 0.0109377 7.91144e-09 Force max component initial, final = 0.00865642 1.79134e-09 Final line search alpha, max atom move = 0.5 8.95672e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51159 | 0.51159 | 0.51159 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 4.24 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.06 Other | | 0.0712 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 706800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706800 -3.515517 -3.515517 19.656765 7.3555336 -4.3415889 55.956352 -3.515517 0 706900 -3.5155206 -3.5155206 -0.27830963 -0.089990848 -0.18415836 -0.56077967 -3.5155206 0 707000 -3.5155206 -3.5155206 0.020391014 0.016080431 0.015386424 0.029706188 -3.5155206 0 707100 -3.5155206 -3.5155206 -0.00035831472 -0.00041457978 -0.00028468432 -0.00037568006 -3.5155206 0 707168 -3.5155206 -3.5155206 2.1471261e-06 -9.4538533e-07 3.8875114e-06 3.4992522e-06 -3.5155206 0 Loop time of 0.693082 on 1 procs for 368 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51551699921 -3.515520617 -3.515520617 Force two-norm initial, final = 0.00515225 6.27428e-10 Force max component initial, final = 0.00411706 2.86046e-10 Final line search alpha, max atom move = 0.5 1.43023e-10 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57847 | 0.57847 | 0.57847 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029415 | 0.029415 | 0.029415 | 0.0 | 4.24 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.08469 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 707168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707168 -3.5143247 -3.5143247 80.443813 -3.8161697 12.544932 232.60268 -3.5143247 0 707200 -3.514383 -3.514383 -2.8056199 -28.460067 -1.9737749 22.016982 -3.514383 0 707300 -3.5143841 -3.5143841 -0.013877384 -0.078416904 -0.039932899 0.076717652 -3.5143841 0 707400 -3.5143841 -3.5143841 -0.002505423 -0.0050436012 -0.0021555684 -0.00031709939 -3.5143841 0 707500 -3.5143841 -3.5143841 -1.3244743e-05 -9.7016626e-06 -7.2041646e-05 4.200908e-05 -3.5143841 0 707584 -3.5143841 -3.5143841 1.0886824e-07 1.8683709e-07 2.2331404e-08 1.1743622e-07 -3.5143841 0 Loop time of 0.707213 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.5143247013 -3.51438414097 -3.51438414097 Force two-norm initial, final = 0.021275 3.56205e-11 Force max component initial, final = 0.017115 1.37518e-11 Final line search alpha, max atom move = 0.5 6.87589e-12 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59418 | 0.59418 | 0.59418 | 0.0 | 84.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030067 | 0.030067 | 0.030067 | 0.0 | 4.25 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.06 Other | | 0.08244 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 707584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707584 -3.5125158 -3.5125158 125.06109 -19.761781 25.230341 369.7147 -3.5125158 0 707600 -3.5126467 -3.5126467 21.86335 25.900507 18.032182 21.657361 -3.5126467 0 707700 -3.5126578 -3.5126578 0.070774511 -0.046788822 0.38988026 -0.13076791 -3.5126578 0 707800 -3.5126578 -3.5126578 6.0176181e-06 7.4506636e-05 0.00063466799 -0.00069112177 -3.5126578 0 707900 -3.5126578 -3.5126578 -1.3643441e-05 8.6121643e-06 -1.324743e-05 -3.6295057e-05 -3.5126578 0 707940 -3.5126578 -3.5126578 -3.7155529e-08 -2.0137285e-08 -8.232224e-08 -9.0070626e-09 -3.5126578 0 Loop time of 0.597637 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51251576729 -3.51265783276 -3.51265783276 Force two-norm initial, final = 0.0337561 7.00828e-11 Force max component initial, final = 0.0272098 1.53604e-11 Final line search alpha, max atom move = 0.5 7.68019e-12 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50294 | 0.50294 | 0.50294 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 4.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.06 Other | | 0.069 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 707940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707940 -3.5104517 -3.5104517 149.7234 -26.525663 31.69269 444.00317 -3.5104517 0 708000 -3.5106471 -3.5106471 -12.730592 -14.629691 -18.89938 -4.6627035 -3.5106471 0 708100 -3.5106496 -3.5106496 -3.2594498 -3.2541146 -3.1131532 -3.4110817 -3.5106496 0 708200 -3.5106498 -3.5106498 -0.61247078 -0.59028585 -0.43152118 -0.8156053 -3.5106498 0 708300 -3.5106498 -3.5106498 -0.0055024789 -0.052556379 0.30150163 -0.26545269 -3.5106498 0 708400 -3.5106498 -3.5106498 -0.00056034011 -0.0014621662 -0.00030780586 8.8951697e-05 -3.5106498 0 708500 -3.5106498 -3.5106498 -2.7405359e-05 -3.2231987e-05 -1.2342335e-06 -4.8749857e-05 -3.5106498 0 708590 -3.5106498 -3.5106498 1.149995e-07 6.6964517e-07 -8.1739687e-08 -2.4290698e-07 -3.5106498 0 Loop time of 1.1103 on 1 procs for 650 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 = -3.5104516544 -3.51064977853 -3.51064977853 Force two-norm initial, final = 0.0404568 7.11726e-11 Force max component initial, final = 0.0326886 4.93284e-11 Final line search alpha, max atom move = 1 4.93284e-11 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93322 | 0.93322 | 0.93322 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046809 | 0.046809 | 0.046809 | 0.0 | 4.22 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.1295 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 708590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708590 -3.5083984 -3.5083984 153.63922 -34.31013 33.56163 461.66616 -3.5083984 0 708600 -3.5085724 -3.5085724 -76.16822 -121.14233 -27.813147 -79.549189 -3.5085724 0 708700 -3.5086085 -3.5086085 0.32844942 0.89059501 -0.49292086 0.58767411 -3.5086085 0 708800 -3.5086085 -3.5086085 -0.066177508 -0.086902417 -0.21037234 0.098742235 -3.5086085 0 708900 -3.5086085 -3.5086085 -0.0025391503 -0.0038573693 -0.0031121601 -0.00064792152 -3.5086085 0 709000 -3.5086085 -3.5086085 -2.1548987e-05 -7.3449777e-05 1.1533156e-05 -2.7303409e-06 -3.5086085 0 709022 -3.5086085 -3.5086085 -2.9659165e-06 -5.3925158e-06 -8.0980763e-07 -2.6954262e-06 -3.5086085 0 Loop time of 0.73508 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50839844711 -3.50860850788 -3.50860850788 Force two-norm initial, final = 0.0419718 8.51621e-10 Force max component initial, final = 0.0340033 3.97404e-10 Final line search alpha, max atom move = 0.5 1.98702e-10 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61931 | 0.61931 | 0.61931 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 4.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.06 Other | | 0.08439 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 709022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709022 -3.5096306 -3.5096306 -71.144372 -14.926234 14.116722 -212.6236 -3.5096306 0 709100 -3.5096835 -3.5096835 -0.7501081 -2.0337186 -0.78117662 0.5645709 -3.5096835 0 709200 -3.5096835 -3.5096835 0.066903645 0.0016351744 0.10768533 0.091390431 -3.5096835 0 709300 -3.5096835 -3.5096835 -0.00092449747 -0.0040412266 -0.00062364863 0.0018913829 -3.5096835 0 709400 -3.5096835 -3.5096835 6.7353933e-06 -6.78866e-06 1.3991581e-05 1.3003259e-05 -3.5096835 0 709500 -3.5096835 -3.5096835 1.3900516e-06 7.7813093e-07 1.6887712e-06 1.7032526e-06 -3.5096835 0 709600 -3.5096835 -3.5096835 -2.8347746e-09 -1.1228573e-08 -5.0407434e-09 7.7649923e-09 -3.5096835 0 709639 -3.5096835 -3.5096835 1.3020724e-09 2.8547346e-10 1.5125994e-09 2.1081444e-09 -3.5096835 0 Loop time of 1.09886 on 1 procs for 617 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 = -3.50963062797 -3.50968352264 -3.50968352264 Force two-norm initial, final = 0.0192539 2.7511e-13 Force max component initial, final = 0.0156675 1.55346e-13 Final line search alpha, max atom move = 1 1.55346e-13 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92147 | 0.92147 | 0.92147 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 4.27 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.1296 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 709639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709639 -3.5076235 -3.5076235 139.51781 -44.64722 38.576001 424.62465 -3.5076235 0 709700 -3.5078027 -3.5078027 3.719845 2.3710511 2.9607816 5.8277023 -3.5078027 0 709800 -3.507803 -3.507803 0.003583177 0.06579781 0.16607302 -0.2211213 -3.507803 0 709900 -3.507803 -3.507803 -0.017082984 -0.042062318 0.008852584 -0.018039217 -3.507803 0 709951 -3.507803 -3.507803 -0.0032760454 -0.0092868642 0.010245539 -0.010786811 -3.507803 0 Loop time of 0.553232 on 1 procs for 312 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 = -3.50762354371 -3.50780298533 -3.50780298533 Force two-norm initial, final = 0.0386977 1.39003e-06 Force max component initial, final = 0.0312817 7.94617e-07 Final line search alpha, max atom move = 1 7.94617e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46377 | 0.46377 | 0.46377 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 4.28 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.07 Other | | 0.06536 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 709951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709951 -3.5059673 -3.5059673 127.27735 -40.317776 34.32623 387.8236 -3.5059673 0 710000 -3.5061146 -3.5061146 -4.4034965 -21.302361 -1.7451133 9.8369845 -3.5061146 0 710100 -3.5061151 -3.5061151 -0.13364945 -0.19551634 -0.14208737 -0.063344625 -3.5061151 0 710200 -3.5061151 -3.5061151 -0.00347456 -0.0051276754 -0.0030799166 -0.0022160881 -3.5061151 0 710300 -3.5061151 -3.5061151 -7.813867e-06 -1.7265946e-05 -1.2614004e-05 6.4383485e-06 -3.5061151 0 710400 -3.5061151 -3.5061151 2.2794731e-06 -1.8311083e-06 3.4021606e-06 5.2673669e-06 -3.5061151 0 710500 -3.5061151 -3.5061151 8.7591764e-08 -1.5594557e-07 3.6982972e-07 4.8891139e-08 -3.5061151 0 710502 -3.5061151 -3.5061151 -1.3436359e-07 1.3030649e-07 -4.2125607e-07 -1.1214119e-07 -3.5061151 0 Loop time of 1.04187 on 1 procs for 551 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 = -3.5059672797 -3.5061151128 -3.5061151128 Force two-norm initial, final = 0.0351877 3.50821e-11 Force max component initial, final = 0.0285827 3.10572e-11 Final line search alpha, max atom move = 1 3.10572e-11 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87418 | 0.87418 | 0.87418 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04436 | 0.04436 | 0.04436 | 0.0 | 4.26 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.1225 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 710502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710502 -3.5045624 -3.5045624 109.97069 -34.33958 29.158429 335.09322 -3.5045624 0 710600 -3.5046726 -3.5046726 0.53300642 0.28870892 1.4224723 -0.11216195 -3.5046726 0 710700 -3.5046727 -3.5046727 0.029039976 0.099253155 -0.02438916 0.012255932 -3.5046727 0 710800 -3.5046727 -3.5046727 0.00016179785 0.00010178928 0.00025696634 0.00012663793 -3.5046727 0 710867 -3.5046727 -3.5046727 -8.6059124e-07 -8.9004229e-07 -7.2991946e-07 -9.6181199e-07 -3.5046727 0 Loop time of 0.614793 on 1 procs for 365 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50456243883 -3.50467266431 -3.50467266431 Force two-norm initial, final = 0.0302798 1.4412e-09 Force max component initial, final = 0.0247061 3.40405e-10 Final line search alpha, max atom move = 0.5 1.70202e-10 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51752 | 0.51752 | 0.51752 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 4.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.06 Other | | 0.0708 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 710867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710867 -3.5034265 -3.5034265 88.558616 -30.077808 22.783043 272.97061 -3.5034265 0 710900 -3.5034986 -3.5034986 -5.1839326 -37.225857 0.073959518 21.600099 -3.5034986 0 711000 -3.5035003 -3.5035003 -0.045906283 -0.077835707 -0.15794304 0.098059893 -3.5035003 0 711100 -3.5035003 -3.5035003 -0.015998058 -0.018844259 -0.026644807 -0.0025051088 -3.5035003 0 711200 -3.5035003 -3.5035003 -0.0005577977 -0.0020459012 -0.0027448865 0.0031173946 -3.5035003 0 711300 -3.5035003 -3.5035003 9.2751676e-05 0.00016374552 0.00019279398 -7.8284475e-05 -3.5035003 0 711348 -3.5035003 -3.5035003 -7.7439942e-07 2.3436617e-06 9.1825229e-06 -1.3849383e-05 -3.5035003 0 Loop time of 1.13405 on 1 procs for 481 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50342645706 -3.50350031363 -3.50350031363 Force two-norm initial, final = 0.0246201 2.02522e-09 Force max component initial, final = 0.0201328 1.02145e-09 Final line search alpha, max atom move = 1 1.02145e-09 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96525 | 0.96525 | 0.96525 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038532 | 0.038532 | 0.038532 | 0.0 | 3.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.05 Other | | 0.1296 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 711348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711348 -3.5025622 -3.5025622 68.049804 -23.703413 17.587673 210.26515 -3.5025622 0 711400 -3.5026057 -3.5026057 -1.1500376 -2.9098964 -6.850029 6.3098127 -3.5026057 0 711500 -3.5026058 -3.5026058 -0.10382636 -0.19511633 -0.20162703 0.085264282 -3.5026058 0 711600 -3.5026058 -3.5026058 -0.0088198726 -0.0098360582 -0.0081130031 -0.0085105565 -3.5026058 0 711700 -3.5026058 -3.5026058 7.3798124e-05 -8.8450813e-05 -5.232607e-05 0.00036217126 -3.5026058 0 711800 -3.5026058 -3.5026058 2.339581e-05 -8.3731916e-05 8.4815464e-05 6.9103881e-05 -3.5026058 0 711900 -3.5026058 -3.5026058 9.566844e-06 9.3144931e-06 8.9982018e-06 1.0387837e-05 -3.5026058 0 712000 -3.5026058 -3.5026058 2.1799578e-07 1.8353433e-07 -1.4297776e-07 6.1343078e-07 -3.5026058 0 712100 -3.5026058 -3.5026058 1.0765942e-09 -9.6078868e-09 1.3069543e-08 -2.3187347e-10 -3.5026058 0 712182 -3.5026058 -3.5026058 -1.7062905e-09 -2.3885304e-09 -2.1510255e-09 -5.7931555e-10 -3.5026058 0 Loop time of 1.47885 on 1 procs for 834 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 = -3.50256215669 -3.50260584405 -3.50260584405 Force two-norm initial, final = 0.0188822 2.48658e-13 Force max component initial, final = 0.0155125 1.76261e-13 Final line search alpha, max atom move = 1 1.76261e-13 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062999 | 0.062999 | 0.062999 | 0.0 | 4.26 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1748 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 712182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712182 -3.5019673 -3.5019673 46.130252 -18.274873 12.292367 144.37326 -3.5019673 0 712200 -3.5019869 -3.5019869 10.790234 8.7245532 12.815889 10.830259 -3.5019869 0 712300 -3.5019882 -3.5019882 0.021077347 -0.059951422 -0.081283707 0.20446717 -3.5019882 0 712400 -3.5019882 -3.5019882 1.7305783e-05 -0.00034741504 0.00024192066 0.00015741173 -3.5019882 0 712500 -3.5019882 -3.5019882 4.0531581e-07 -2.922333e-07 2.0870299e-06 -5.7884916e-07 -3.5019882 0 712537 -3.5019882 -3.5019882 2.1314511e-08 -3.8053978e-07 7.9507255e-07 -3.5058924e-07 -3.5019882 0 Loop time of 0.61084 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50196728767 -3.50198821218 -3.50198821218 Force two-norm initial, final = 0.0129626 1.47525e-10 Force max component initial, final = 0.0106537 5.8679e-11 Final line search alpha, max atom move = 0.5 2.93395e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51339 | 0.51339 | 0.51339 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 4.25 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.06 Other | | 0.07102 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 712537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712537 -3.5016392 -3.5016392 26.176154 -7.6110139 6.5441754 79.595301 -3.5016392 0 712600 -3.5016457 -3.5016457 -0.55496145 -0.64167773 -0.45955576 -0.56365085 -3.5016457 0 712700 -3.5016457 -3.5016457 0.0026504932 -0.0045859969 -0.0097597149 0.022297191 -3.5016457 0 712800 -3.5016457 -3.5016457 -0.004059972 -0.0051053984 -0.0047846113 -0.0022899062 -3.5016457 0 712900 -3.5016457 -3.5016457 0.0012414871 0.003513979 -0.00056929889 0.00077978106 -3.5016457 0 712964 -3.5016457 -3.5016457 0.0003921665 0.00076430257 0.00016968883 0.0002425081 -3.5016457 0 Loop time of 0.721697 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 = -3.50163919847 -3.50164569712 -3.50164569712 Force two-norm initial, final = 0.00712912 6.15704e-08 Force max component initial, final = 0.00587449 5.64145e-08 Final line search alpha, max atom move = 1 5.64145e-08 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6066 | 0.6066 | 0.6066 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03068 | 0.03068 | 0.03068 | 0.0 | 4.25 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.08391 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 712964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712964 -3.5015746 -3.5015746 6.0187155 -1.0239724 2.223868 16.856251 -3.5015746 0 713000 -3.5015749 -3.5015749 0.048766634 0.14026085 0.18033313 -0.17429408 -3.5015749 0 713100 -3.5015749 -3.5015749 0.00070758461 7.1841154e-05 0.0065300232 -0.0044791106 -3.5015749 0 713137 -3.5015749 -3.5015749 -5.6484628e-07 1.1449354e-05 7.7921829e-07 -1.3923111e-05 -3.5015749 0 Loop time of 0.299692 on 1 procs for 173 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 = -3.50157457268 -3.50157486394 -3.50157486394 Force two-norm initial, final = 0.00150501 3.27558e-09 Force max component initial, final = 0.00124418 1.02768e-09 Final line search alpha, max atom move = 1 1.02768e-09 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25245 | 0.25245 | 0.25245 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 4.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.06 Other | | 0.03452 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 713137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713137 -3.5017747 -3.5017747 -14.813998 5.5916457 -4.0054926 -46.028146 -3.5017747 0 713200 -3.5017769 -3.5017769 -0.033780927 0.0036333673 0.032328438 -0.13730459 -3.5017769 0 713300 -3.5017769 -3.5017769 -0.00041924555 -0.0010241596 1.360154e-05 -0.00024717855 -3.5017769 0 713329 -3.5017769 -3.5017769 0.00027506814 0.00072861168 -8.7503291e-05 0.00018409602 -3.5017769 0 Loop time of 0.347207 on 1 procs for 192 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50177472943 -3.5017769011 -3.5017769011 Force two-norm initial, final = 0.004099 5.83841e-08 Force max component initial, final = 0.00339746 5.37777e-08 Final line search alpha, max atom move = 1 5.37777e-08 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29195 | 0.29195 | 0.29195 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 4.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.06 Other | | 0.04044 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 713329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713329 -3.5022395 -3.5022395 -33.173828 13.052986 -8.3980421 -104.17643 -3.5022395 0 713400 -3.5022513 -3.5022513 0.093755651 0.19460367 0.36330037 -0.27663709 -3.5022513 0 713500 -3.5022513 -3.5022513 -0.0036767435 -0.0038489542 -0.0045699661 -0.0026113103 -3.5022513 0 713600 -3.5022513 -3.5022513 9.8569377e-05 -0.00014527024 0.00014544253 0.00029553584 -3.5022513 0 713691 -3.5022513 -3.5022513 -1.7204296e-09 -2.4600214e-08 1.7108721e-08 2.3302043e-09 -3.5022513 0 Loop time of 0.650501 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50223947688 -3.50225125935 -3.50225125935 Force two-norm initial, final = 0.00935424 6.75999e-12 Force max component initial, final = 0.00768914 1.81547e-12 Final line search alpha, max atom move = 0.5 9.07735e-13 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 4.20 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.06 Other | | 0.0759 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 713691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713691 -3.5029718 -3.5029718 -53.345364 17.792821 -14.455354 -163.37356 -3.5029718 0 713700 -3.5029959 -3.5029959 11.482619 26.555168 27.855102 -19.962414 -3.5029959 0 713800 -3.503001 -3.503001 0.086576321 -0.002924715 0.049311023 0.21334265 -3.503001 0 713900 -3.503001 -3.503001 0.0023533855 0.00075307559 0.0026817592 0.0036253217 -3.503001 0 714000 -3.503001 -3.503001 2.035302e-05 -7.0114417e-06 3.9362839e-05 2.8707664e-05 -3.503001 0 714047 -3.503001 -3.503001 6.8678737e-08 -8.2920273e-07 1.031629e-06 3.609968e-09 -3.503001 0 Loop time of 0.610366 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50297181014 -3.50300099939 -3.50300099939 Force two-norm initial, final = 0.01463 1.96118e-09 Force max component initial, final = 0.012057 4.19045e-10 Final line search alpha, max atom move = 0.5 2.09522e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51505 | 0.51505 | 0.51505 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 4.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.06 Other | | 0.06955 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 714047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714047 -3.503974 -3.503974 -71.343598 22.850611 -18.225617 -218.65579 -3.503974 0 714100 -3.5040276 -3.5040276 -1.6054232 -6.6340457 -5.9859628 7.803739 -3.5040276 0 714200 -3.5040276 -3.5040276 -0.030325029 -0.055840595 -0.0087909489 -0.026343542 -3.5040276 0 714300 -3.5040276 -3.5040276 -6.5875559e-05 -0.0003040875 0.00018933277 -8.287195e-05 -3.5040276 0 714400 -3.5040276 -3.5040276 -4.729184e-08 -1.3196309e-06 -2.2973189e-07 1.4074873e-06 -3.5040276 0 714500 -3.5040276 -3.5040276 4.3917076e-09 1.714518e-09 5.0765675e-09 6.3840372e-09 -3.5040276 0 714524 -3.5040276 -3.5040276 4.7301147e-10 -2.148393e-10 1.9170655e-09 -2.8319182e-10 -3.5040276 0 Loop time of 0.846208 on 1 procs for 477 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 = -3.50397401594 -3.50402763361 -3.50402763361 Force two-norm initial, final = 0.0196043 1.56083e-13 Force max component initial, final = 0.0161337 1.41419e-13 Final line search alpha, max atom move = 1 1.41419e-13 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71287 | 0.71287 | 0.71287 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 4.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.09737 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 714524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714524 -3.5052477 -3.5052477 -87.705714 27.895789 -22.530349 -268.48258 -3.5052477 0 714600 -3.5053308 -3.5053308 0.55227865 1.3384766 0.14554797 0.17281141 -3.5053308 0 714700 -3.5053309 -3.5053309 0.048941872 0.16704179 -0.061713111 0.041496933 -3.5053309 0 714800 -3.5053309 -3.5053309 0.00070637973 0.0021048949 -0.0012331871 0.0012474314 -3.5053309 0 714880 -3.5053309 -3.5053309 1.3165946e-08 9.097555e-07 -3.9553353e-07 -4.7472413e-07 -3.5053309 0 Loop time of 0.626221 on 1 procs for 356 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50524772578 -3.50533088587 -3.50533088587 Force two-norm initial, final = 0.0241632 7.85005e-09 Force max component initial, final = 0.019805 1.43874e-09 Final line search alpha, max atom move = 0.5 7.19368e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52783 | 0.52783 | 0.52783 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 4.19 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.06 Other | | 0.07171 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 714880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714880 -3.5067791 -3.5067791 -102.34888 32.129774 -26.327505 -312.84892 -3.5067791 0 714900 -3.506888 -3.506888 -7.8171779 -34.718386 19.661465 -8.3946118 -3.506888 0 715000 -3.5068951 -3.5068951 -0.084371997 0.37774541 0.22559284 -0.85645423 -3.5068951 0 715100 -3.5068951 -3.5068951 -0.0051176867 -0.0032535343 -0.014793994 0.0026944687 -3.5068951 0 715200 -3.5068951 -3.5068951 0.00012270124 3.2430637e-05 0.00015331139 0.0001823617 -3.5068951 0 715235 -3.5068951 -3.5068951 -4.8600641e-07 6.6828614e-06 -1.1009038e-07 -8.0307903e-06 -3.5068951 0 Loop time of 0.66697 on 1 procs for 355 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50677905295 -3.50689511152 -3.50689511152 Force two-norm initial, final = 0.0282499 2.42515e-09 Force max component initial, final = 0.0230704 5.92228e-10 Final line search alpha, max atom move = 0.5 2.96114e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55997 | 0.55997 | 0.55997 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 4.14 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.06 Other | | 0.07888 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 715235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715235 -3.5085358 -3.5085358 -114.03946 34.393701 -29.2196 -347.29247 -3.5085358 0 715300 -3.5086827 -3.5086827 3.4443591 -3.7494408 5.9706659 8.1118523 -3.5086827 0 715400 -3.5086829 -3.5086829 0.10877836 -0.18462112 0.32491167 0.18604454 -3.5086829 0 715500 -3.5086829 -3.5086829 -0.023899208 -0.047366891 0.029470193 -0.053800925 -3.5086829 0 715590 -3.5086829 -3.5086829 2.5400701e-06 -0.00050708582 0.00032153111 0.00019317492 -3.5086829 0 Loop time of 0.62984 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50853579 -3.50868293183 -3.50868293183 Force two-norm initial, final = 0.031467 1.06407e-07 Force max component initial, final = 0.0256009 3.73614e-08 Final line search alpha, max atom move = 0.5 1.86807e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53035 | 0.53035 | 0.53035 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 4.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.06 Other | | 0.0727 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 715590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715590 -3.5104503 -3.5104503 -121.06766 34.756559 -31.026436 -366.93311 -3.5104503 0 715600 -3.510589 -3.510589 2.2123175 64.455231 -70.504083 12.685804 -3.510589 0 715700 -3.5106171 -3.5106171 1.9816424 1.5941158 1.6125694 2.7382421 -3.5106171 0 715800 -3.5106171 -3.5106171 8.3666574e-05 -0.00020635522 0.00049716178 -3.9806836e-05 -3.5106171 0 715804 -3.5106171 -3.5106171 -6.9177937e-05 2.720441e-05 -6.4796993e-05 -0.00016994123 -3.5106171 0 Loop time of 0.375018 on 1 procs for 214 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51045027332 -3.51061707992 -3.51061707992 Force two-norm initial, final = 0.0333373 4.52551e-08 Force max component initial, final = 0.0270376 1.25228e-08 Final line search alpha, max atom move = 0.5 6.26142e-09 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31599 | 0.31599 | 0.31599 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 4.18 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.06 Other | | 0.04307 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 715804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715804 -3.5123882 -3.5123882 -122.52224 30.830166 -36.073194 -362.3237 -3.5123882 0 715900 -3.5125521 -3.5125521 -0.48047002 0.81910158 0.382877 -2.6433886 -3.5125521 0 716000 -3.5125521 -3.5125521 -0.0032563471 0.011418354 -0.0005524717 -0.020634924 -3.5125521 0 716100 -3.5125521 -3.5125521 0.00015031321 0.00010004404 0.0001227406 0.00022815499 -3.5125521 0 716160 -3.5125521 -3.5125521 -2.5058108e-08 -2.2569328e-07 1.4379438e-07 6.7245834e-09 -3.5125521 0 Loop time of 0.633302 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51238815984 -3.51255214345 -3.51255214345 Force two-norm initial, final = 0.0329986 5.76629e-10 Force max component initial, final = 0.0266867 1.61967e-10 Final line search alpha, max atom move = 0.5 8.09837e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53286 | 0.53286 | 0.53286 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02669 | 0.02669 | 0.02669 | 0.0 | 4.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.06 Other | | 0.07327 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 716160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716160 -3.514128 -3.514128 -107.17002 26.321889 -31.520117 -316.31184 -3.514128 0 716200 -3.5142524 -3.5142524 6.9909732 6.8553722 5.9131005 8.204447 -3.5142524 0 716300 -3.5142539 -3.5142539 -0.37892462 -0.49071612 -0.056392991 -0.58966474 -3.5142539 0 716400 -3.5142539 -3.5142539 -0.003084489 -0.010184164 0.0069513484 -0.0060206512 -3.5142539 0 716500 -3.5142539 -3.5142539 -6.9103459e-05 -0.00031397834 0.00022036814 -0.00011370018 -3.5142539 0 716546 -3.5142539 -3.5142539 1.4254902e-06 -1.014598e-05 4.7185996e-06 9.703851e-06 -3.5142539 0 Loop time of 0.646202 on 1 procs for 386 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 = -3.51412795962 -3.51425394427 -3.51425394427 Force two-norm initial, final = 0.0289159 1.13911e-09 Force max component initial, final = 0.0232882 7.46621e-10 Final line search alpha, max atom move = 1 7.46621e-10 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54541 | 0.54541 | 0.54541 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027126 | 0.027126 | 0.027126 | 0.0 | 4.20 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.06 Other | | 0.07318 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 716546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716546 -3.5153643 -3.5153643 -73.681767 19.625148 -22.774864 -217.89559 -3.5153643 0 716600 -3.5154236 -3.5154236 -4.5257019 -8.8868089 -2.4598534 -2.2304435 -3.5154236 0 716700 -3.5154238 -3.5154238 -0.26419197 -0.083342631 -0.37477758 -0.33445569 -3.5154238 0 716800 -3.5154238 -3.5154238 -0.0014532982 -0.0031254773 6.386479e-05 -0.0012982821 -3.5154238 0 716900 -3.5154238 -3.5154238 -1.7526999e-08 -7.8909569e-06 5.7835783e-06 2.0547976e-06 -3.5154238 0 717000 -3.5154238 -3.5154238 -5.7933949e-08 7.0895401e-08 -4.6664425e-07 2.21947e-07 -3.5154238 0 717050 -3.5154238 -3.5154238 1.7228909e-08 1.5743654e-08 6.6762973e-08 -3.0819901e-08 -3.5154238 0 Loop time of 0.860872 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51536429404 -3.51542377379 -3.51542377379 Force two-norm initial, final = 0.020031 6.12222e-12 Force max component initial, final = 0.0160368 4.91281e-12 Final line search alpha, max atom move = 1 4.91281e-12 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72588 | 0.72588 | 0.72588 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036144 | 0.036144 | 0.036144 | 0.0 | 4.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.09819 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 717050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717050 -3.5157773 -3.5157773 -23.586949 8.4686135 -9.7590766 -69.470384 -3.5157773 0 717100 -3.5157831 -3.5157831 -1.2324255 -1.8972719 -1.6187224 -0.18128239 -3.5157831 0 717200 -3.5157832 -3.5157832 -0.064126485 -0.083941689 -0.10164022 -0.0067975477 -3.5157832 0 717300 -3.5157832 -3.5157832 -0.00071687722 -0.00098601924 -0.0017038004 0.00053918796 -3.5157832 0 717400 -3.5157832 -3.5157832 -7.1857772e-06 -1.0038754e-05 -2.9926932e-05 1.8408354e-05 -3.5157832 0 717407 -3.5157832 -3.5157832 -3.4202562e-07 -3.0176231e-07 -3.2753084e-07 -3.9678371e-07 -3.5157832 0 Loop time of 0.591522 on 1 procs for 357 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51577731882 -3.51578316835 -3.51578316835 Force two-norm initial, final = 0.00642825 1.60362e-09 Force max component initial, final = 0.00511175 3.35011e-10 Final line search alpha, max atom move = 0.5 1.67505e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49996 | 0.49996 | 0.49996 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 4.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.06 Other | | 0.06618 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 717407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717407 -3.5152161 -3.5152161 38.409776 -2.0334091 7.2598473 110.00289 -3.5152161 0 717500 -3.5152299 -3.5152299 -0.91450284 -1.1245515 -0.77875014 -0.84020689 -3.5152299 0 717600 -3.5152299 -3.5152299 0.00058762991 0.00021820635 0.0020862933 -0.0005416099 -3.5152299 0 717700 -3.5152299 -3.5152299 1.5948851e-06 -6.5978913e-06 1.8290605e-06 9.5534861e-06 -3.5152299 0 717763 -3.5152299 -3.5152299 -2.6575336e-08 -9.4486626e-09 -3.5842792e-08 -3.4434554e-08 -3.5152299 0 Loop time of 0.585677 on 1 procs for 356 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51521614284 -3.51522990959 -3.51522990959 Force two-norm initial, final = 0.0100621 6.36565e-11 Force max component initial, final = 0.00809364 1.50219e-11 Final line search alpha, max atom move = 0.5 7.51093e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49496 | 0.49496 | 0.49496 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 4.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.05 Other | | 0.06542 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 717763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717763 -3.5138204 -3.5138204 91.893826 -19.240622 22.014934 272.90717 -3.5138204 0 717800 -3.513901 -3.513901 5.5219698 23.143163 -11.085464 4.5082104 -3.513901 0 717900 -3.513902 -3.513902 0.15537913 0.0024737309 0.42579705 0.037866627 -3.513902 0 718000 -3.513902 -3.513902 0.0021812707 0.0047893898 -0.0037697837 0.0055242061 -3.513902 0 718100 -3.513902 -3.513902 -8.0764429e-05 -0.00018756907 -4.1140292e-05 -1.3583922e-05 -3.513902 0 718118 -3.513902 -3.513902 -3.8077402e-08 9.2066031e-07 5.7744812e-06 -6.8093737e-06 -3.513902 0 Loop time of 0.579456 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51382041023 -3.51390202054 -3.51390202054 Force two-norm initial, final = 0.025086 1.87964e-09 Force max component initial, final = 0.0200818 5.01033e-10 Final line search alpha, max atom move = 0.5 2.50516e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48993 | 0.48993 | 0.48993 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024317 | 0.024317 | 0.024317 | 0.0 | 4.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.06 Other | | 0.06479 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 718118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718118 -3.5119347 -3.5119347 131.92254 -28.570847 31.656834 392.68162 -3.5119347 0 718200 -3.5120927 -3.5120927 -0.84381211 -1.1694627 -0.28826886 -1.0737048 -3.5120927 0 718300 -3.5120927 -3.5120927 -0.0056248903 0.018933553 -0.016194848 -0.019613376 -3.5120927 0 718400 -3.5120927 -3.5120927 -0.00036843837 -0.00062956408 -0.00020136398 -0.00027438705 -3.5120927 0 718500 -3.5120927 -3.5120927 4.3867864e-07 1.954854e-06 -4.2040551e-07 -2.1841262e-07 -3.5120927 0 718529 -3.5120927 -3.5120927 -1.3115941e-06 -1.180712e-06 -1.1522261e-06 -1.6018441e-06 -3.5120927 0 Loop time of 0.667899 on 1 procs for 411 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51193473723 -3.51209270977 -3.51209270977 Force two-norm initial, final = 0.0358422 1.95132e-10 Force max component initial, final = 0.0289028 1.17893e-10 Final line search alpha, max atom move = 1 1.17893e-10 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56459 | 0.56459 | 0.56459 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 4.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.06 Other | | 0.07509 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 718529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718529 -3.509898 -3.509898 149.76708 -33.454962 37.742937 445.01325 -3.509898 0 718600 -3.5100956 -3.5100956 -0.44750352 -0.37083308 -0.76127544 -0.21040205 -3.5100956 0 718700 -3.5100957 -3.5100957 -0.0032684159 -0.005612211 0.00046310332 -0.0046561399 -3.5100957 0 718800 -3.5100957 -3.5100957 -0.00010607165 -0.00020670765 0.00011699746 -0.00022850475 -3.5100957 0 718900 -3.5100957 -3.5100957 2.596365e-07 -2.1310582e-07 1.0560336e-06 -6.4018262e-08 -3.5100957 0 718978 -3.5100957 -3.5100957 -1.1862467e-09 -1.339375e-09 1.6709247e-09 -3.8902897e-09 -3.5100957 0 Loop time of 0.740003 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50989804515 -3.5100957029 -3.5100957029 Force two-norm initial, final = 0.0405504 5.10761e-13 Force max component initial, final = 0.0327667 2.86427e-13 Final line search alpha, max atom move = 1 2.86427e-13 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62599 | 0.62599 | 0.62599 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030783 | 0.030783 | 0.030783 | 0.0 | 4.16 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.05 Other | | 0.08273 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 718978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718978 -3.5079314 -3.5079314 147.78549 -39.803247 37.174497 445.98521 -3.5079314 0 719000 -3.5081168 -3.5081168 13.213582 14.214684 5.3107553 20.115307 -3.5081168 0 719100 -3.5081272 -3.5081272 -1.1441409 -0.47556061 0.9180491 -3.8749112 -3.5081272 0 719200 -3.5081273 -3.5081273 -0.020470844 0.093659269 -0.098910613 -0.056161186 -3.5081273 0 719300 -3.5081273 -3.5081273 -0.033585436 -0.051907626 -0.018887603 -0.029961079 -3.5081273 0 719400 -3.5081273 -3.5081273 -0.00040103144 -0.00038701742 -0.00043667048 -0.00037940642 -3.5081273 0 719454 -3.5081273 -3.5081273 8.5639614e-07 -2.77455e-06 2.7639724e-06 2.579766e-06 -3.5081273 0 Loop time of 0.825975 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50793140374 -3.50812727365 -3.50812727365 Force two-norm initial, final = 0.0405698 8.20867e-10 Force max component initial, final = 0.0328523 2.04492e-10 Final line search alpha, max atom move = 0.5 1.02246e-10 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69636 | 0.69636 | 0.69636 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034076 | 0.034076 | 0.034076 | 0.0 | 4.13 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.06 Other | | 0.09495 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 719454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719454 -3.5061556 -3.5061556 138.22088 -37.924653 33.110186 419.47711 -3.5061556 0 719500 -3.5063232 -3.5063232 8.0046355 9.8028965 0.99251759 13.218492 -3.5063232 0 719600 -3.5063251 -3.5063251 0.54895845 0.3449264 0.21420147 1.0877475 -3.5063251 0 719700 -3.5063251 -3.5063251 0.0039307172 0.043857587 0.023030946 -0.055096382 -3.5063251 0 719800 -3.5063251 -3.5063251 0.00013104758 -0.0029651045 0.0021159326 0.0012423146 -3.5063251 0 719812 -3.5063251 -3.5063251 4.576184e-05 4.7335373e-05 5.3059933e-05 3.6890214e-05 -3.5063251 0 Loop time of 0.611336 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.50615563927 -3.50632511176 -3.50632511176 Force two-norm initial, final = 0.037901 2.99449e-08 Force max component initial, final = 0.0309131 6.73433e-09 Final line search alpha, max atom move = 0.5 3.36716e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51627 | 0.51627 | 0.51627 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 4.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.06905 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 719812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719812 -3.5046275 -3.5046275 119.88172 -34.933982 28.907036 365.6721 -3.5046275 0 719900 -3.5047577 -3.5047577 -2.6809779 -2.552935 -2.3869471 -3.1030517 -3.5047577 0 720000 -3.5047579 -3.5047579 -0.094550442 -0.081977176 -0.043608069 -0.15806608 -3.5047579 0 720100 -3.5047579 -3.5047579 -0.021362257 -0.013226083 -0.017665191 -0.033195496 -3.5047579 0 720200 -3.5047579 -3.5047579 7.8459223e-05 -8.342636e-06 -0.00017765095 0.00042137125 -3.5047579 0 720224 -3.5047579 -3.5047579 1.3133474e-05 2.7567334e-05 2.8875307e-05 -1.704222e-05 -3.5047579 0 Loop time of 0.69664 on 1 procs for 412 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50462747043 -3.50475789803 -3.50475789803 Force two-norm initial, final = 0.0330266 1.1902e-08 Force max component initial, final = 0.0269593 2.92266e-09 Final line search alpha, max atom move = 0.5 1.46133e-09 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58869 | 0.58869 | 0.58869 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029168 | 0.029168 | 0.029168 | 0.0 | 4.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.06 Other | | 0.07826 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 720224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720224 -3.5033649 -3.5033649 98.81046 -32.071613 23.489957 305.01304 -3.5033649 0 720300 -3.5034564 -3.5034564 -0.39676392 0.083760144 -1.274901 0.00084910337 -3.5034564 0 720400 -3.5034564 -3.5034564 -0.00062501746 -0.0043825731 0.0036718112 -0.0011642905 -3.5034564 0 720490 -3.5034564 -3.5034564 5.2113668e-06 -8.1666809e-05 5.7895052e-05 3.9405857e-05 -3.5034564 0 Loop time of 0.462644 on 1 procs for 266 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50336489351 -3.50345638268 -3.50345638268 Force two-norm initial, final = 0.0274949 9.49948e-09 Force max component initial, final = 0.0224957 6.02541e-09 Final line search alpha, max atom move = 0.5 3.01271e-09 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39032 | 0.39032 | 0.39032 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 4.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.06 Other | | 0.05272 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 720490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720490 -3.5023745 -3.5023745 77.509323 -25.953724 17.920888 240.5608 -3.5023745 0 720500 -3.502422 -3.502422 -36.382644 -69.477919 -12.580142 -27.089872 -3.502422 0 720600 -3.502432 -3.502432 0.23785038 0.28275899 -0.40283853 0.83363069 -3.502432 0 720700 -3.502432 -3.502432 -0.26766584 -0.35276342 -0.19841641 -0.25181768 -3.502432 0 720800 -3.502432 -3.502432 0.00089420297 0.0081405487 0.0010543747 -0.0065123145 -3.502432 0 720845 -3.502432 -3.502432 -2.788651e-06 0.00021307597 -0.00025203108 3.058916e-05 -3.502432 0 Loop time of 0.614956 on 1 procs for 355 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50237453527 -3.50243197631 -3.50243197631 Force two-norm initial, final = 0.0216374 3.93349e-08 Force max component initial, final = 0.0177479 1.85985e-08 Final line search alpha, max atom move = 0.5 9.29923e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51831 | 0.51831 | 0.51831 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 4.21 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.05 Other | | 0.07031 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 720845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720845 -3.5016527 -3.5016527 55.490722 -21.143913 12.852942 174.76314 -3.5016527 0 720900 -3.5016835 -3.5016835 2.0266299 4.298287 -0.32584912 2.1074517 -3.5016835 0 721000 -3.5016835 -3.5016835 0.017945121 0.010433325 0.030656051 0.012745989 -3.5016835 0 721100 -3.5016835 -3.5016835 9.8311064e-05 0.00020871699 -7.8564084e-05 0.00016478029 -3.5016835 0 721200 -3.5016835 -3.5016835 2.2458143e-07 2.1788168e-07 2.2061435e-07 2.3524827e-07 -3.5016835 0 721300 -3.5016835 -3.5016835 -2.2200384e-08 -1.9250643e-08 -1.2000703e-08 -3.5349807e-08 -3.5016835 0 721308 -3.5016835 -3.5016835 3.4153553e-09 3.8462154e-09 2.8638706e-10 6.1134634e-09 -3.5016835 0 Loop time of 0.793234 on 1 procs for 463 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 = -3.50165274265 -3.5016835256 -3.5016835256 Force two-norm initial, final = 0.0157168 5.95678e-13 Force max component initial, final = 0.0128968 4.51148e-13 Final line search alpha, max atom move = 1 4.51148e-13 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66831 | 0.66831 | 0.66831 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 4.21 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.06 Other | | 0.09093 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 721308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721308 -3.5011971 -3.5011971 36.154632 -12.69047 8.9803126 112.17405 -3.5011971 0 721400 -3.5012097 -3.5012097 -0.022093451 -0.3065296 -0.11667542 0.35692466 -3.5012097 0 721500 -3.5012097 -3.5012097 0.0025238542 0.003198958 0.0016426134 0.0027299911 -3.5012097 0 721600 -3.5012097 -3.5012097 1.7083248e-05 2.6265649e-05 5.7742879e-05 -3.2758786e-05 -3.5012097 0 721700 -3.5012097 -3.5012097 1.5540271e-07 -1.117395e-06 9.0112818e-07 6.8247489e-07 -3.5012097 0 721800 -3.5012097 -3.5012097 2.4115529e-10 3.7778665e-10 -1.7136437e-09 2.0593229e-09 -3.5012097 0 721828 -3.5012097 -3.5012097 -1.3282803e-09 -8.9449746e-10 -2.3017373e-09 -7.886063e-10 -3.5012097 0 Loop time of 0.910657 on 1 procs for 520 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50119714778 -3.50120974333 -3.50120974333 Force two-norm initial, final = 0.0100249 2.0183e-13 Force max component initial, final = 0.00827958 1.69911e-13 Final line search alpha, max atom move = 1 1.69911e-13 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76727 | 0.76727 | 0.76727 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038062 | 0.038062 | 0.038062 | 0.0 | 4.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.06 Other | | 0.1046 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 721828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721828 -3.5010042 -3.5010042 15.832234 -3.7241903 3.5878267 47.633066 -3.5010042 0 721900 -3.5010065 -3.5010065 0.10229052 0.16137625 0.1671323 -0.021636984 -3.5010065 0 722000 -3.5010065 -3.5010065 0.0056132838 0.015751405 0.01699152 -0.015903074 -3.5010065 0 722100 -3.5010065 -3.5010065 4.8969391e-05 0.00010328992 8.6310784e-05 -4.2692533e-05 -3.5010065 0 722136 -3.5010065 -3.5010065 -3.4521796e-05 -5.4597607e-05 -0.00012004395 7.1076173e-05 -3.5010065 0 Loop time of 0.500342 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50100415191 -3.50100648426 -3.50100648426 Force two-norm initial, final = 0.00425109 1.15463e-08 Force max component initial, final = 0.00351625 8.86203e-09 Final line search alpha, max atom move = 1 8.86203e-09 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42224 | 0.42224 | 0.42224 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 4.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Other | | 0.05667 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 722136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722136 -3.5010726 -3.5010726 -5.1103982 1.1847129 -0.59921898 -15.916689 -3.5010726 0 722200 -3.5010728 -3.5010728 0.0016200118 0.011896349 0.0075782719 -0.014614586 -3.5010728 0 722300 -3.5010728 -3.5010728 2.4672831e-06 1.3924797e-05 -4.171832e-05 3.5195372e-05 -3.5010728 0 722400 -3.5010728 -3.5010728 -6.2570743e-08 -9.9095337e-07 2.5357235e-06 -1.7324823e-06 -3.5010728 0 722500 -3.5010728 -3.5010728 2.2931747e-08 4.7222414e-08 -4.666176e-08 6.8234585e-08 -3.5010728 0 722514 -3.5010728 -3.5010728 1.421525e-08 1.8691724e-08 -8.7183023e-09 3.2672329e-08 -3.5010728 0 Loop time of 0.65937 on 1 procs for 378 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 = -3.50107260534 -3.50107284335 -3.50107284335 Force two-norm initial, final = 0.00138757 3.32901e-12 Force max component initial, final = 0.00117503 2.41199e-12 Final line search alpha, max atom move = 1 2.41199e-12 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55414 | 0.55414 | 0.55414 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027635 | 0.027635 | 0.027635 | 0.0 | 4.19 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.06 Other | | 0.0771 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 722514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722514 -3.501403 -3.501403 -23.229894 10.187238 -5.4656736 -74.411248 -3.501403 0 722600 -3.501409 -3.501409 0.26353719 0.14181338 0.12174147 0.52705671 -3.501409 0 722700 -3.501409 -3.501409 -0.00068482869 0.023014363 0.015048083 -0.040116931 -3.501409 0 722800 -3.501409 -3.501409 -5.9068721e-05 -1.6744838e-05 -0.00038957143 0.00022911011 -3.501409 0 722869 -3.501409 -3.501409 -5.8980052e-08 -5.0284292e-06 2.6968791e-06 2.15461e-06 -3.501409 0 Loop time of 0.572629 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50140303501 -3.5014090082 -3.5014090082 Force two-norm initial, final = 0.00668728 2.24354e-09 Force max component initial, final = 0.0054932 4.68841e-10 Final line search alpha, max atom move = 0.5 2.34421e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48318 | 0.48318 | 0.48318 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 4.26 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.06 Other | | 0.06466 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 722869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722869 -3.5019966 -3.5019966 -42.385428 15.844301 -9.7712746 -133.22931 -3.5019966 0 722900 -3.5020156 -3.5020156 8.38239 15.195651 14.503017 -4.551498 -3.5020156 0 723000 -3.5020161 -3.5020161 0.11541454 0.16000705 0.12457611 0.061660468 -3.5020161 0 723100 -3.5020161 -3.5020161 -0.0012719444 -0.00085793615 -0.00097014719 -0.0019877498 -3.5020161 0 723200 -3.5020161 -3.5020161 0.00010262568 -0.00012009943 -6.0480042e-05 0.0004884565 -3.5020161 0 723300 -3.5020161 -3.5020161 6.4300796e-06 -9.6188425e-07 1.3131819e-05 7.1203039e-06 -3.5020161 0 723400 -3.5020161 -3.5020161 2.4804332e-08 -5.3055109e-09 5.5819551e-08 2.3898955e-08 -3.5020161 0 723461 -3.5020161 -3.5020161 -6.6731527e-10 -3.6370168e-10 -2.6588089e-09 1.0205648e-09 -3.5020161 0 Loop time of 0.960374 on 1 procs for 592 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 = -3.50199663202 -3.50201605476 -3.50201605476 Force two-norm initial, final = 0.0119461 2.49191e-13 Force max component initial, final = 0.00983444 1.96235e-13 Final line search alpha, max atom move = 1 1.96235e-13 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80994 | 0.80994 | 0.80994 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040856 | 0.040856 | 0.040856 | 0.0 | 4.25 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.1088 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 723461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723461 -3.5028575 -3.5028575 -62.21452 20.063419 -15.3555 -191.35148 -3.5028575 0 723500 -3.5028975 -3.5028975 1.2994942 -1.491669 2.1126934 3.2774582 -3.5028975 0 723600 -3.5028979 -3.5028979 0.087616884 0.021337933 0.073636026 0.16787669 -3.5028979 0 723700 -3.5028979 -3.5028979 0.00015573155 9.9475866e-05 -0.000543484 0.00091120277 -3.5028979 0 723800 -3.5028979 -3.5028979 -8.6154902e-07 -6.8922343e-06 4.5826574e-07 3.8493215e-06 -3.5028979 0 723816 -3.5028979 -3.5028979 -3.9849624e-09 -1.7248691e-08 -8.9505886e-08 9.4799689e-08 -3.5028979 0 Loop time of 0.577504 on 1 procs for 355 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50285748001 -3.50289792542 -3.50289792542 Force two-norm initial, final = 0.0171237 1.04686e-10 Force max component initial, final = 0.0141226 2.53177e-11 Final line search alpha, max atom move = 0.5 1.26588e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48735 | 0.48735 | 0.48735 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 4.25 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.06 Other | | 0.0652 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 723816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723816 -3.5039893 -3.5039893 -79.489542 25.014112 -18.207812 -245.27493 -3.5039893 0 723900 -3.5040573 -3.5040573 0.16527625 0.69763689 -0.63724031 0.43543219 -3.5040573 0 724000 -3.5040574 -3.5040574 0.021873332 0.029045283 0.020957546 0.015617168 -3.5040574 0 724100 -3.5040574 -3.5040574 -1.6486103e-05 -4.6584907e-05 5.2315027e-05 -5.5188429e-05 -3.5040574 0 724180 -3.5040574 -3.5040574 -1.1263971e-06 -1.748625e-06 -1.3237509e-06 -3.0681554e-07 -3.5040574 0 Loop time of 0.585171 on 1 procs for 364 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 = -3.50398929203 -3.50405736211 -3.50405736211 Force two-norm initial, final = 0.0219794 2.64586e-10 Force max component initial, final = 0.0180983 1.28984e-10 Final line search alpha, max atom move = 1 1.28984e-10 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49399 | 0.49399 | 0.49399 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 4.22 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.06 Other | | 0.06609 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 724180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724180 -3.5053905 -3.5053905 -96.115843 27.921148 -22.827124 -293.44155 -3.5053905 0 724200 -3.5054844 -3.5054844 -8.6420601 -16.346537 3.5052047 -13.084848 -3.5054844 0 724300 -3.5054907 -3.5054907 0.47931525 1.9003233 -0.30412513 -0.15825241 -3.5054907 0 724383 -3.5054907 -3.5054907 -0.0044440455 -0.0039121351 -0.014931132 0.005511131 -3.5054907 0 Loop time of 0.347902 on 1 procs for 203 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 = -3.50539053638 -3.50549074865 -3.50549074865 Force two-norm initial, final = 0.0263886 1.50676e-06 Force max component initial, final = 0.021646 1.10107e-06 Final line search alpha, max atom move = 1 1.10107e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29619 | 0.29619 | 0.29619 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 4.05 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.06 Other | | 0.03737 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 724383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724383 -3.5070429 -3.5070429 -109.57941 31.72311 -25.530071 -334.93127 -3.5070429 0 724400 -3.5071645 -3.5071645 -19.669235 -4.7598131 2.4054667 -56.653359 -3.5071645 0 724500 -3.507177 -3.507177 -0.35991364 0.1798937 -0.088100036 -1.1715346 -3.507177 0 724600 -3.507177 -3.507177 -0.0040472494 0.00036955875 0.0035991073 -0.016110414 -3.507177 0 724700 -3.507177 -3.507177 -0.00025992709 -0.00034201139 1.229449e-05 -0.00045006436 -3.507177 0 724800 -3.507177 -3.507177 1.1550372e-07 1.1769618e-07 1.6421277e-07 6.4602226e-08 -3.507177 0 724871 -3.507177 -3.507177 -7.3095886e-10 -8.9542879e-10 -1.3448655e-09 4.7417751e-11 -3.507177 0 Loop time of 0.780255 on 1 procs for 488 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 = -3.50704288397 -3.50717704042 -3.50717704042 Force two-norm initial, final = 0.0302241 1.95741e-13 Force max component initial, final = 0.0246979 9.91361e-14 Final line search alpha, max atom move = 1 9.91361e-14 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65855 | 0.65855 | 0.65855 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03304 | 0.03304 | 0.03304 | 0.0 | 4.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.06 Other | | 0.088 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 724871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724871 -3.5089053 -3.5089053 -121.4791 31.88869 -27.57075 -368.75524 -3.5089053 0 724900 -3.509064 -3.509064 -7.8758134 -22.459645 -11.561612 10.393818 -3.509064 0 725000 -3.5090694 -3.5090694 -1.26177 -1.8889502 -0.73882049 -1.1575393 -3.5090694 0 725100 -3.5090694 -3.5090694 -0.0052746608 0.027011757 -0.039704782 -0.0031309577 -3.5090694 0 725200 -3.5090694 -3.5090694 -0.0001977118 0.0023351701 -0.002313653 -0.00061465243 -3.5090694 0 725226 -3.5090694 -3.5090694 4.4544728e-05 0.00022286398 7.0677875e-05 -0.00015990767 -3.5090694 0 Loop time of 0.567554 on 1 procs for 355 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5089053012 -3.50906942755 -3.50906942755 Force two-norm initial, final = 0.0332775 8.23788e-08 Force max component initial, final = 0.0271813 1.67089e-08 Final line search alpha, max atom move = 0.5 8.35446e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47933 | 0.47933 | 0.47933 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 4.24 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.06 Other | | 0.06373 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 725226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725226 -3.5108935 -3.5108935 -125.85617 30.290451 -29.623831 -378.23514 -3.5108935 0 725300 -3.5110714 -3.5110714 -2.0624536 -3.4116387 -1.1755246 -1.6001975 -3.5110714 0 725400 -3.5110715 -3.5110715 -0.2224344 -0.15774879 -0.32849715 -0.18105725 -3.5110715 0 725500 -3.5110715 -3.5110715 -0.0018287973 -0.0024713461 -0.0018020173 -0.0012130284 -3.5110715 0 725529 -3.5110715 -3.5110715 -0.0016358627 -0.0026455366 -0.00090864915 -0.0013534023 -3.5110715 0 Loop time of 0.4971 on 1 procs for 303 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 = -3.51089350823 -3.51107149945 -3.51107149945 Force two-norm initial, final = 0.0343265 2.34357e-07 Force max component initial, final = 0.027868 1.94812e-07 Final line search alpha, max atom move = 1 1.94812e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 4.23 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.06 Other | | 0.05676 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 725529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725529 -3.5128462 -3.5128462 -120.56837 27.081009 -29.585937 -359.20017 -3.5128462 0 725600 -3.5130085 -3.5130085 -3.6356657 -1.2842634 -1.4159237 -8.2068099 -3.5130085 0 725700 -3.5130096 -3.5130096 -1.1183519 -1.7525661 1.0878735 -2.6903629 -3.5130096 0 725800 -3.5130096 -3.5130096 -0.0452861 -0.087633515 -0.013753378 -0.034471407 -3.5130096 0 725900 -3.5130096 -3.5130096 0.01358108 0.0050668441 0.0096597045 0.026016692 -3.5130096 0 726000 -3.5130096 -3.5130096 -0.001256183 -0.0024040279 -0.0024783006 0.0011137793 -3.5130096 0 726017 -3.5130096 -3.5130096 -0.00035508813 -0.00010870623 4.0706248e-05 -0.00099726442 -3.5130096 0 Loop time of 0.801938 on 1 procs for 488 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51284618112 -3.51300961394 -3.51300961394 Force two-norm initial, final = 0.0327485 8.75526e-08 Force max component initial, final = 0.026454 7.34505e-08 Final line search alpha, max atom move = 1 7.34505e-08 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67474 | 0.67474 | 0.67474 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 4.30 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.09205 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 726017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726017 -3.5145113 -3.5145113 -102.33527 18.857133 -24.278449 -301.5845 -3.5145113 0 726100 -3.5146243 -3.5146243 -2.0882502 -0.38592871 -4.6716696 -1.2071522 -3.5146243 0 726200 -3.5146244 -3.5146244 -0.13461402 0.67338161 -0.21525291 -0.86197075 -3.5146244 0 726300 -3.5146244 -3.5146244 0.020753235 0.03136422 0.013797734 0.01709775 -3.5146244 0 726400 -3.5146244 -3.5146244 -0.00038588819 -0.00027641146 -0.00015646241 -0.00072479072 -3.5146244 0 726500 -3.5146244 -3.5146244 -2.8773514e-05 -6.8968435e-05 -2.6804329e-05 9.45222e-06 -3.5146244 0 726600 -3.5146244 -3.5146244 5.2226186e-07 -6.7375569e-07 4.5365931e-07 1.786882e-06 -3.5146244 0 726700 -3.5146244 -3.5146244 1.1820254e-07 1.0077457e-07 1.5648166e-07 9.7351384e-08 -3.5146244 0 726723 -3.5146244 -3.5146244 4.0304217e-11 -9.563985e-09 5.2915039e-09 4.3933937e-09 -3.5146244 0 Loop time of 1.16064 on 1 procs for 706 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51451128537 -3.51462436837 -3.51462436837 Force two-norm initial, final = 0.0274752 2.64209e-12 Force max component initial, final = 0.0222018 7.0375e-13 Final line search alpha, max atom move = 0.5 3.51875e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97705 | 0.97705 | 0.97705 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049665 | 0.049665 | 0.049665 | 0.0 | 4.28 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.133 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 726723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726723 -3.5155642 -3.5155642 -63.086133 9.1314986 -13.874268 -184.51563 -3.5155642 0 726800 -3.5156062 -3.5156062 -0.39974981 -0.47007115 -1.9639687 1.2347904 -3.5156062 0 726900 -3.5156063 -3.5156063 -0.023799277 -0.01610188 -0.032394634 -0.022901317 -3.5156063 0 727000 -3.5156063 -3.5156063 0.00027193848 0.001012327 0.00079759763 -0.00099410915 -3.5156063 0 727079 -3.5156063 -3.5156063 3.9634038e-07 1.2467916e-06 -4.3738447e-07 3.79614e-07 -3.5156063 0 Loop time of 0.579327 on 1 procs for 356 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51556415832 -3.51560625162 -3.51560625162 Force two-norm initial, final = 0.0168931 2.25218e-09 Force max component initial, final = 0.0135791 5.05322e-10 Final line search alpha, max atom move = 0.5 2.52661e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48849 | 0.48849 | 0.48849 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024769 | 0.024769 | 0.024769 | 0.0 | 4.28 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.06 Other | | 0.06564 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 727079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727079 -3.5157186 -3.5157186 -6.9529891 -1.0557437 1.7818 -21.585024 -3.5157186 0 727100 -3.5157192 -3.5157192 -0.11028596 -0.6365263 -0.57867129 0.88433972 -3.5157192 0 727200 -3.5157192 -3.5157192 -0.008250795 -0.0047745611 -0.06404766 0.044069836 -3.5157192 0 727300 -3.5157192 -3.5157192 -0.00069309588 -0.00077921976 -0.0024904533 0.0011903854 -3.5157192 0 727400 -3.5157192 -3.5157192 -0.00012995801 -0.00011923807 -0.00023960552 -3.1030444e-05 -3.5157192 0 727500 -3.5157192 -3.5157192 3.8229458e-06 4.6198066e-06 4.6146716e-06 2.2343592e-06 -3.5157192 0 727553 -3.5157192 -3.5157192 -1.51713e-07 -1.6235114e-07 -1.2573759e-07 -1.6705027e-07 -3.5157192 0 Loop time of 0.77569 on 1 procs for 474 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 = -3.51571861698 -3.51571918854 -3.51571918854 Force two-norm initial, final = 0.00199838 2.27128e-11 Force max component initial, final = 0.00158821 1.22915e-11 Final line search alpha, max atom move = 1 1.22915e-11 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65367 | 0.65367 | 0.65367 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032878 | 0.032878 | 0.032878 | 0.0 | 4.24 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.06 Other | | 0.08858 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 727553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727553 -3.514912 -3.514912 53.409652 -14.429055 17.910171 156.74784 -3.514912 0 727600 -3.5149396 -3.5149396 11.329609 17.567982 7.8796259 8.5412198 -3.5149396 0 727700 -3.5149398 -3.5149398 -0.22282947 -0.16417751 -0.27879975 -0.22551114 -3.5149398 0 727800 -3.5149398 -3.5149398 0.002186673 0.0034871422 -0.0017069881 0.0047798648 -3.5149398 0 727900 -3.5149398 -3.5149398 -9.1913284e-05 0.00016737229 -5.8198296e-05 -0.00038491385 -3.5149398 0 727917 -3.5149398 -3.5149398 1.0687565e-07 6.9603972e-07 -7.304464e-07 3.5503363e-07 -3.5149398 0 Loop time of 0.60581 on 1 procs for 364 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51491200345 -3.51493975168 -3.51493975168 Force two-norm initial, final = 0.0144327 2.26304e-09 Force max component initial, final = 0.0115331 4.295e-10 Final line search alpha, max atom move = 0.5 2.1475e-10 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50944 | 0.50944 | 0.50944 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 4.28 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.06 Other | | 0.06999 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 727917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727917 -3.5133706 -3.5133706 102.17696 -29.454916 30.876583 305.10921 -3.5133706 0 728000 -3.5134718 -3.5134718 0.029075835 -1.5980556 -0.41311832 2.0984014 -3.5134718 0 728100 -3.5134719 -3.5134719 0.0019775041 0.011045487 0.00019586584 -0.0053088408 -3.5134719 0 728200 -3.5134719 -3.5134719 -1.3467056e-05 -2.1611961e-05 -2.0712984e-05 1.9237763e-06 -3.5134719 0 728272 -3.5134719 -3.5134719 4.1669245e-09 -1.8966207e-08 3.1269731e-08 1.9724919e-10 -3.5134719 0 Loop time of 0.605717 on 1 procs for 355 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51337060481 -3.51347187265 -3.51347187265 Force two-norm initial, final = 0.028109 1.2289e-11 Force max component initial, final = 0.0224526 2.88176e-12 Final line search alpha, max atom move = 0.5 1.44088e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50914 | 0.50914 | 0.50914 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025734 | 0.025734 | 0.025734 | 0.0 | 4.25 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.07041 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 728272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728272 -3.5114571 -3.5114571 134.97921 -34.880084 38.887146 400.93055 -3.5114571 0 728300 -3.511617 -3.511617 -30.099008 -47.356739 -12.0774 -30.862886 -3.511617 0 728400 -3.511623 -3.511623 0.0011140724 0.0040325721 0.071599694 -0.072290049 -3.511623 0 728500 -3.511623 -3.511623 -0.0054266566 -0.0001945929 -0.0073061245 -0.0087792525 -3.511623 0 728600 -3.511623 -3.511623 -6.6570727e-06 -8.2366438e-06 -1.0951789e-05 -7.8278531e-07 -3.511623 0 728636 -3.511623 -3.511623 1.3037146e-09 -5.2405754e-09 7.5234419e-09 1.6282772e-09 -3.511623 0 Loop time of 0.576627 on 1 procs for 364 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51145713327 -3.51162298429 -3.51162298429 Force two-norm initial, final = 0.0367289 4.26322e-11 Force max component initial, final = 0.0295126 9.80234e-12 Final line search alpha, max atom move = 0.5 4.90117e-12 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48684 | 0.48684 | 0.48684 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 4.24 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.06 Other | | 0.0649 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 728636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728636 -3.509474 -3.509474 145.50386 -41.142521 41.785319 435.86878 -3.509474 0 728700 -3.509664 -3.509664 0.52165338 1.0327818 2.7847711 -2.2525928 -3.509664 0 728800 -3.5096641 -3.5096641 0.10097859 -0.089973259 0.19245113 0.2004579 -3.5096641 0 728900 -3.5096641 -3.5096641 0.0053054513 0.021505308 -0.0087544269 0.0031654724 -3.5096641 0 728991 -3.5096641 -3.5096641 3.2646614e-06 0.00023556289 0.00055010082 -0.00077586973 -3.5096641 0 Loop time of 0.561731 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50947395403 -3.50966412185 -3.50966412185 Force two-norm initial, final = 0.0398046 1.21888e-07 Force max component initial, final = 0.0320966 5.71303e-08 Final line search alpha, max atom move = 0.5 2.85651e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47449 | 0.47449 | 0.47449 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 4.23 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.06 Other | | 0.06309 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 728991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728991 -3.5107588 -3.5107588 -76.300411 -15.853931 11.822373 -224.86967 -3.5107588 0 729000 -3.5108085 -3.5108085 16.796401 41.874505 10.850842 -2.3361449 -3.5108085 0 729100 -3.5108186 -3.5108186 0.015760591 -0.34133072 -0.11864905 0.50726154 -3.5108186 0 729197 -3.5108186 -3.5108186 0.0088218314 0.0072086609 0.00661362 0.012643213 -3.5108186 0 Loop time of 0.340194 on 1 procs for 206 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 = -3.510758766 -3.51081861044 -3.51081861044 Force two-norm initial, final = 0.020392 1.34707e-06 Force max component initial, final = 0.016566 9.31442e-07 Final line search alpha, max atom move = 1 9.31442e-07 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28678 | 0.28678 | 0.28678 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01425 | 0.01425 | 0.01425 | 0.0 | 4.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.05 Other | | 0.03894 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 729197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729197 -3.5088166 -3.5088166 135.56552 -47.856069 46.469158 408.08346 -3.5088166 0 729200 -3.5089239 -3.5089239 53.25632 -42.826377 -126.30254 328.89788 -3.5089239 0 729300 -3.5089838 -3.5089838 0.87726058 0.31985422 1.3868399 0.92508757 -3.5089838 0 729400 -3.5089838 -3.5089838 0.0056938763 -0.016295749 -0.00094983561 0.034327213 -3.5089838 0 729500 -3.5089838 -3.5089838 -0.0031060805 -0.0037230747 -0.0020230512 -0.0035721157 -3.5089838 0 729552 -3.5089838 -3.5089838 5.14903e-06 -7.2195783e-05 1.6152879e-05 7.1489994e-05 -3.5089838 0 Loop time of 0.594263 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50881658297 -3.50898384411 -3.50898384411 Force two-norm initial, final = 0.0373494 2.52156e-08 Force max component initial, final = 0.0300556 5.32001e-09 Final line search alpha, max atom move = 0.5 2.66001e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50093 | 0.50093 | 0.50093 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 4.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.0678 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 729552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729552 -3.5071663 -3.5071663 125.67371 -43.567735 41.262018 379.32685 -3.5071663 0 729600 -3.5073088 -3.5073088 -12.669729 -8.5539963 -16.617351 -12.83784 -3.5073088 0 729700 -3.507309 -3.507309 -0.00047142225 0.0090934883 0.0019125853 -0.01242034 -3.507309 0 729800 -3.507309 -3.507309 0.00042284827 0.00018571094 0.00033321253 0.00074962135 -3.507309 0 729900 -3.507309 -3.507309 -2.6454843e-06 -4.2448025e-06 -2.4567449e-06 -1.2349053e-06 -3.507309 0 729907 -3.507309 -3.507309 8.3401119e-09 -2.4167247e-07 1.4679322e-07 1.1989959e-07 -3.507309 0 Loop time of 0.582023 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50716630928 -3.50730902525 -3.50730902525 Force two-norm initial, final = 0.0345469 8.93296e-11 Force max component initial, final = 0.027949 2.17201e-11 Final line search alpha, max atom move = 0.5 1.08601e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49091 | 0.49091 | 0.49091 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024755 | 0.024755 | 0.024755 | 0.0 | 4.25 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.06 Other | | 0.06591 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 729907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729907 -3.5057546 -3.5057546 109.05795 -37.878815 34.504463 330.5482 -3.5057546 0 730000 -3.5058628 -3.5058628 -0.82532407 -0.28714604 -1.4286018 -0.76022439 -3.5058628 0 730100 -3.5058628 -3.5058628 0.072710189 0.075941607 0.043936719 0.098252239 -3.5058628 0 730200 -3.5058628 -3.5058628 -0.0033454572 -0.0059069061 -0.00096564401 -0.0031638215 -3.5058628 0 730262 -3.5058628 -3.5058628 9.183011e-07 3.5676191e-05 -8.3112836e-06 -2.4610004e-05 -3.5058628 0 Loop time of 0.573554 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50575456535 -3.50586280663 -3.50586280663 Force two-norm initial, final = 0.0299921 1.80022e-08 Force max component initial, final = 0.0243642 3.61395e-09 Final line search alpha, max atom move = 0.5 1.80698e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48381 | 0.48381 | 0.48381 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 4.27 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.06 Other | | 0.06482 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 730262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730262 -3.5046077 -3.5046077 89.075641 -31.593407 27.806405 271.01393 -3.5046077 0 730300 -3.5046794 -3.5046794 -4.5109378 -0.37856984 -0.42609247 -12.728151 -3.5046794 0 730400 -3.504681 -3.504681 -1.4849229 -1.6116272 -1.5652168 -1.2779248 -3.504681 0 730500 -3.504681 -3.504681 -0.017803216 -0.034539533 -0.030827019 0.011956904 -3.504681 0 730600 -3.504681 -3.504681 0.00013951955 -0.0016859895 -0.0011278511 0.0032323992 -3.504681 0 730700 -3.504681 -3.504681 1.3909721e-05 1.1491349e-06 1.4763185e-05 2.5816841e-05 -3.504681 0 730800 -3.504681 -3.504681 9.1112885e-08 2.2598506e-07 2.0755624e-07 -1.6020264e-07 -3.504681 0 730900 -3.504681 -3.504681 4.5111068e-08 -5.36226e-08 9.8710281e-09 1.7908477e-07 -3.504681 0 731000 -3.504681 -3.504681 4.5778003e-09 3.5799279e-09 5.5748114e-09 4.5786617e-09 -3.504681 0 731009 -3.504681 -3.504681 -1.2847543e-09 -2.1258309e-10 -1.6252873e-09 -2.0163924e-09 -3.504681 0 Loop time of 1.20989 on 1 procs for 747 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 = -3.50460766099 -3.50468097131 -3.50468097131 Force two-norm initial, final = 0.0245367 2.81635e-13 Force max component initial, final = 0.0199828 1.48674e-13 Final line search alpha, max atom move = 1 1.48674e-13 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051488 | 0.051488 | 0.051488 | 0.0 | 4.26 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.05 Other | | 0.137 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 731009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731009 -3.5037315 -3.5037315 67.659692 -25.324632 20.758953 207.54476 -3.5037315 0 731100 -3.5037749 -3.5037749 -0.54345605 -0.32949041 -4.2195666 2.9186888 -3.5037749 0 731200 -3.503775 -3.503775 0.041988213 -0.019883809 0.027119403 0.11872904 -3.503775 0 731300 -3.503775 -3.503775 0.011886828 0.011312949 0.016723413 0.0076241219 -3.503775 0 731400 -3.503775 -3.503775 -3.4890619e-05 2.655856e-05 -6.9367349e-06 -0.00012429368 -3.503775 0 731500 -3.503775 -3.503775 -6.9770531e-07 -4.0116024e-07 -5.3123183e-07 -1.1607239e-06 -3.503775 0 731562 -3.503775 -3.503775 -4.6484689e-09 -3.7024825e-09 -9.7702725e-09 -4.7265173e-10 -3.503775 0 Loop time of 0.927452 on 1 procs for 553 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 = -3.50373151599 -3.50377495717 -3.50377495717 Force two-norm initial, final = 0.0187555 1.53507e-12 Force max component initial, final = 0.0153074 7.20748e-13 Final line search alpha, max atom move = 1 7.20748e-13 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78172 | 0.78172 | 0.78172 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039096 | 0.039096 | 0.039096 | 0.0 | 4.22 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.106 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 731562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731562 -3.5031285 -3.5031285 47.205942 -19.134811 14.859068 145.89357 -3.5031285 0 731600 -3.5031493 -3.5031493 0.97725533 -3.4987444 -0.72926988 7.1597803 -3.5031493 0 731700 -3.5031496 -3.5031496 0.033834002 -0.096309883 -0.041036295 0.23884818 -3.5031496 0 731800 -3.5031496 -3.5031496 -2.0915823e-05 -0.00021687277 -0.00014829577 0.00030242107 -3.5031496 0 731900 -3.5031496 -3.5031496 -3.381581e-06 -5.5748979e-06 -1.0305283e-05 5.7354378e-06 -3.5031496 0 731917 -3.5031496 -3.5031496 4.9690163e-09 -1.5707543e-06 3.8373127e-07 1.2019301e-06 -3.5031496 0 Loop time of 0.588595 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50312851078 -3.50314960637 -3.50314960637 Force two-norm initial, final = 0.0130983 3.78646e-10 Force max component initial, final = 0.0107627 1.15897e-10 Final line search alpha, max atom move = 0.5 5.79485e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49551 | 0.49551 | 0.49551 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 4.30 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.06 Other | | 0.0673 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 731917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731917 -3.5027971 -3.5027971 26.285371 -8.0864272 7.7824637 79.160075 -3.5027971 0 732000 -3.5028035 -3.5028035 -0.10650029 0.25433106 -0.65698823 0.08315629 -3.5028035 0 732100 -3.5028035 -3.5028035 -0.0028004612 -0.0064178731 -0.0095796985 0.0075961879 -3.5028035 0 732126 -3.5028035 -3.5028035 -0.001600667 -0.0011950578 -0.0023356806 -0.0012712625 -3.5028035 0 Loop time of 0.338937 on 1 procs for 209 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 = -3.50279707334 -3.50280354229 -3.50280354229 Force two-norm initial, final = 0.00711508 2.60369e-07 Force max component initial, final = 0.00584065 1.72347e-07 Final line search alpha, max atom move = 1 1.72347e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28637 | 0.28637 | 0.28637 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 4.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.06 Other | | 0.03809 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 732126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732126 -3.5027344 -3.5027344 5.4815109 -2.1168336 2.3857662 16.1756 -3.5027344 0 732200 -3.5027347 -3.5027347 0.012359586 0.015510359 -0.019275952 0.04084435 -3.5027347 0 732257 -3.5027347 -3.5027347 0.00060194138 0.00034609167 0.00066177577 0.0007979567 -3.5027347 0 Loop time of 0.2159 on 1 procs for 131 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 = -3.50273440226 -3.50273467247 -3.50273467247 Force two-norm initial, final = 0.00145618 1.22693e-07 Force max component initial, final = 0.00119359 5.88808e-08 Final line search alpha, max atom move = 1 5.88808e-08 Iterations, force evaluations = 131 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18261 | 0.18261 | 0.18261 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091438 | 0.0091438 | 0.0091438 | 0.0 | 4.24 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.05 Other | | 0.02398 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 732257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732257 -3.5029408 -3.5029408 -15.580266 5.2661067 -4.7573681 -47.249536 -3.5029408 0 732300 -3.5029431 -3.5029431 -0.29387617 0.42282392 -0.75659447 -0.54785797 -3.5029431 0 732400 -3.5029431 -3.5029431 0.00074720103 0.00057018992 0.0022758111 -0.00060439794 -3.5029431 0 732413 -3.5029431 -3.5029431 0.0003567911 0.00058319208 0.0003539861 0.00013319514 -3.5029431 0 Loop time of 0.253466 on 1 procs for 156 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50294081869 -3.50294310904 -3.50294310904 Force two-norm initial, final = 0.00420678 1.47205e-07 Force max component initial, final = 0.00348658 4.30315e-08 Final line search alpha, max atom move = 0.5 2.15158e-08 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21458 | 0.21458 | 0.21458 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 4.22 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.06 Other | | 0.02799 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 732413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732413 -3.503418 -3.503418 -33.427928 15.511984 -10.598632 -105.19713 -3.503418 0 732500 -3.5034301 -3.5034301 -0.45458367 -0.63644093 -0.067277128 -0.66003296 -3.5034301 0 732600 -3.5034301 -3.5034301 0.00088605314 0.0013605396 0.00065976327 0.00063785652 -3.5034301 0 732700 -3.5034301 -3.5034301 -8.2375677e-06 -1.5156849e-05 -1.1770594e-05 2.2147403e-06 -3.5034301 0 732776 -3.5034301 -3.5034301 1.0119391e-08 2.4538961e-08 -5.2513345e-09 1.1070547e-08 -3.5034301 0 Loop time of 0.610399 on 1 procs for 363 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50341801294 -3.50343006273 -3.50343006273 Force two-norm initial, final = 0.00948954 2.58816e-11 Force max component initial, final = 0.00776214 4.72776e-12 Final line search alpha, max atom move = 0.5 2.36388e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51559 | 0.51559 | 0.51559 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 4.20 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.06871 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 732776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732776 -3.504166 -3.504166 -54.489465 19.360469 -16.389237 -166.43963 -3.504166 0 732800 -3.5041948 -3.5041948 -4.5722947 5.0484501 -16.393374 -2.3719603 -3.5041948 0 732900 -3.5041959 -3.5041959 -0.049448294 -0.10247431 -0.028369358 -0.017501216 -3.5041959 0 733000 -3.5041959 -3.5041959 -0.0010603513 -0.0010689549 -0.00056955367 -0.0015425452 -3.5041959 0 733100 -3.5041959 -3.5041959 -1.2503935e-05 -2.1876317e-05 -3.3730029e-06 -1.2262486e-05 -3.5041959 0 733131 -3.5041959 -3.5041959 -8.4867625e-09 -3.7750216e-07 7.321082e-07 -3.8006633e-07 -3.5041959 0 Loop time of 0.584424 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50416601264 -3.5041959145 -3.5041959145 Force two-norm initial, final = 0.0148924 1.19019e-10 Force max component initial, final = 0.0122795 5.40038e-11 Final line search alpha, max atom move = 0.5 2.70019e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49411 | 0.49411 | 0.49411 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 4.21 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.06 Other | | 0.06524 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 733131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733131 -3.5051863 -3.5051863 -70.939889 25.717638 -21.516657 -217.02065 -3.5051863 0 733200 -3.5052398 -3.5052398 1.033361 1.8044389 0.21580974 1.0798343 -3.5052398 0 733300 -3.5052399 -3.5052399 0.4041362 -0.19272826 0.66320066 0.7419362 -3.5052399 0 733400 -3.5052399 -3.5052399 0.00010774711 0.0016304899 0.0013702199 -0.0026774685 -3.5052399 0 733486 -3.5052399 -3.5052399 -1.9184117e-07 8.3187469e-06 2.8173285e-08 -8.9224437e-06 -3.5052399 0 Loop time of 0.587292 on 1 procs for 355 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50518628643 -3.50523989598 -3.50523989598 Force two-norm initial, final = 0.0195838 6.61592e-09 Force max component initial, final = 0.0160082 1.44218e-09 Final line search alpha, max atom move = 0.5 7.21088e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4967 | 0.4967 | 0.4967 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 4.21 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Other | | 0.06545 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 733486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733486 -3.5064743 -3.5064743 -86.959194 31.712145 -26.208353 -266.38137 -3.5064743 0 733500 -3.5065492 -3.5065492 13.446162 76.867294 -33.976442 -2.5523651 -3.5065492 0 733600 -3.5065571 -3.5065571 -0.12900389 -0.37833136 0.25751115 -0.26619147 -3.5065571 0 733700 -3.5065571 -3.5065571 0.0021868418 -0.0028243363 0.0054769611 0.0039079005 -3.5065571 0 733800 -3.5065571 -3.5065571 0.00019640734 0.00041293612 3.7519052e-05 0.00013876685 -3.5065571 0 733841 -3.5065571 -3.5065571 -7.5197539e-10 2.0294064e-07 -1.0448933e-07 -1.0070724e-07 -3.5065571 0 Loop time of 0.578963 on 1 procs for 355 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50647426692 -3.50655707318 -3.50655707318 Force two-norm initial, final = 0.0241001 2.07532e-10 Force max component initial, final = 0.0196441 3.69329e-11 Final line search alpha, max atom move = 0.5 1.84664e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49021 | 0.49021 | 0.49021 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 4.16 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.06 Other | | 0.06422 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 733841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733841 -3.5080103 -3.5080103 -101.20476 35.534546 -31.013917 -308.13491 -3.5080103 0 733900 -3.5081239 -3.5081239 -1.795408 -1.659961 -0.92040906 -2.805854 -3.5081239 0 734000 -3.508124 -3.508124 -0.037193089 -0.021059765 0.0089191826 -0.099438684 -3.508124 0 734100 -3.508124 -3.508124 -0.00040884649 -0.00082314203 -0.0005361106 0.00013271315 -3.508124 0 734200 -3.508124 -3.508124 1.0550679e-06 1.942116e-06 -9.1773093e-07 2.1408187e-06 -3.508124 0 734300 -3.508124 -3.508124 2.0843732e-07 5.401964e-07 3.3936938e-07 -2.5425382e-07 -3.508124 0 734335 -3.508124 -3.508124 -1.5349546e-08 5.2377614e-09 -3.321253e-08 -1.8073869e-08 -3.508124 0 Loop time of 0.837282 on 1 procs for 494 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 = -3.50801034044 -3.50812396513 -3.50812396513 Force two-norm initial, final = 0.0279649 4.10514e-12 Force max component initial, final = 0.0227161 2.44771e-12 Final line search alpha, max atom move = 1 2.44771e-12 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70668 | 0.70668 | 0.70668 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035256 | 0.035256 | 0.035256 | 0.0 | 4.21 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.09472 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 734335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734335 -3.5097493 -3.5097493 -114.0518 37.564544 -35.680089 -344.03987 -3.5097493 0 734400 -3.5098903 -3.5098903 1.7518979 -0.67606372 3.6420618 2.2896955 -3.5098903 0 734500 -3.5098909 -3.5098909 0.1861301 0.28057956 -0.29084082 0.56865155 -3.5098909 0 734600 -3.5098909 -3.5098909 0.01738959 0.056651339 0.0070492836 -0.011531854 -3.5098909 0 734691 -3.5098909 -3.5098909 1.4766056e-05 4.6226279e-05 -1.2731484e-05 1.0803373e-05 -3.5098909 0 Loop time of 0.576185 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50974926315 -3.50989087232 -3.50989087232 Force two-norm initial, final = 0.0311614 1.19919e-07 Force max component initial, final = 0.025354 2.97898e-08 Final line search alpha, max atom move = 0.5 1.48949e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48862 | 0.48862 | 0.48862 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 4.14 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.05 Other | | 0.06333 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 734691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734691 -3.511604 -3.511604 -119.13746 37.810599 -41.068456 -354.15453 -3.511604 0 734700 -3.5117308 -3.5117308 15.761629 2.6788729 62.436217 -17.830202 -3.5117308 0 734800 -3.5117582 -3.5117582 0.71224058 1.2503308 -0.2437943 1.1301852 -3.5117582 0 734900 -3.5117583 -3.5117583 0.00062841293 0.037736701 -0.025127549 -0.010723913 -3.5117583 0 734917 -3.5117583 -3.5117583 -0.0002136067 -0.00063664855 -0.00075894311 0.00075477155 -3.5117583 0 Loop time of 0.378641 on 1 procs for 226 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 = -3.5116040447 -3.51175825282 -3.51175825282 Force two-norm initial, final = 0.0322575 1.49514e-07 Force max component initial, final = 0.0260891 5.58897e-08 Final line search alpha, max atom move = 1 5.58897e-08 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32017 | 0.32017 | 0.32017 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 4.19 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.06 Other | | 0.04231 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 734917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734917 -3.5134097 -3.5134097 -113.1594 37.262907 -42.471522 -334.26959 -3.5134097 0 735000 -3.5135494 -3.5135494 -1.0031763 -2.185342 -3.4323913 2.6082045 -3.5135494 0 735100 -3.5135495 -3.5135495 -0.014926155 -0.014438514 0.039302667 -0.069642618 -3.5135495 0 735200 -3.5135495 -3.5135495 0.00024460587 0.00035127542 -0.0011578307 0.0015403729 -3.5135495 0 735273 -3.5135495 -3.5135495 -8.4069866e-08 -1.8059944e-07 -2.5383174e-08 -4.6226983e-08 -3.5135495 0 Loop time of 0.600074 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51340969934 -3.51354949592 -3.51354949592 Force two-norm initial, final = 0.0306207 5.25536e-09 Force max component initial, final = 0.0246144 1.08075e-09 Final line search alpha, max atom move = 0.5 5.40377e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50611 | 0.50611 | 0.50611 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025384 | 0.025384 | 0.025384 | 0.0 | 4.23 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.06 Other | | 0.06815 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 735273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735273 -3.5149128 -3.5149128 -93.997381 32.425076 -39.372625 -275.04459 -3.5149128 0 735300 -3.5150027 -3.5150027 -17.827717 -15.812752 -17.138603 -20.531796 -3.5150027 0 735400 -3.5150058 -3.5150058 -1.7190825 -2.1214557 -1.2043243 -1.8314674 -3.5150058 0 735500 -3.5150058 -3.5150058 -0.019201929 0.014594927 -8.1014273e-05 -0.072119701 -3.5150058 0 735600 -3.5150058 -3.5150058 0.0013674805 -0.0004760894 0.0064940337 -0.0019155028 -3.5150058 0 735700 -3.5150058 -3.5150058 0.00055347102 0.00048363509 0.00065429195 0.00052248603 -3.5150058 0 735800 -3.5150058 -3.5150058 -1.9801004e-07 -1.1826213e-07 -3.0184305e-07 -1.7392493e-07 -3.5150058 0 735900 -3.5150058 -3.5150058 -3.9583478e-10 -3.7373338e-10 -5.5530468e-10 -2.5846628e-10 -3.5150058 0 735913 -3.5150058 -3.5150058 6.2982513e-10 7.1998151e-10 1.6277318e-11 1.1532166e-09 -3.5150058 0 Loop time of 1.05172 on 1 procs for 640 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 = -3.51491280991 -3.51500582152 -3.51500582152 Force two-norm initial, final = 0.0252278 1.16934e-13 Force max component initial, final = 0.0202458 8.48928e-14 Final line search alpha, max atom move = 1 8.48928e-14 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88849 | 0.88849 | 0.88849 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044069 | 0.044069 | 0.044069 | 0.0 | 4.19 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.1184 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 735913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735913 -3.5157911 -3.5157911 -50.990761 29.07789 -29.012476 -153.0377 -3.5157911 0 736000 -3.5158204 -3.5158204 -0.1096541 -0.3375723 0.56028639 -0.55167637 -3.5158204 0 736100 -3.5158205 -3.5158205 0.011392414 0.019922555 -0.012364295 0.026618982 -3.5158205 0 736200 -3.5158205 -3.5158205 -0.00062785572 -0.00087133185 2.7124472e-06 -0.0010149478 -3.5158205 0 736278 -3.5158205 -3.5158205 -5.2907046e-08 -6.6264614e-08 -8.3209958e-08 -9.2465663e-09 -3.5158205 0 Loop time of 0.596247 on 1 procs for 365 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51579107834 -3.51582045548 -3.51582045548 Force two-norm initial, final = 0.0143525 3.69441e-10 Force max component initial, final = 0.0112616 7.57922e-11 Final line search alpha, max atom move = 0.5 3.78961e-11 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50462 | 0.50462 | 0.50462 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 4.18 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.06 Other | | 0.0663 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 736278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736278 -3.5157614 -3.5157614 4.2816306 18.0952 -15.293984 10.043676 -3.5157614 0 736300 -3.5157616 -3.5157616 0.18932241 -0.48622083 0.24263469 0.81155336 -3.5157616 0 736400 -3.5157616 -3.5157616 0.0001577831 0.000122995 0.00033167696 1.8677347e-05 -3.5157616 0 736500 -3.5157616 -3.5157616 3.9688788e-08 1.8177551e-07 1.6907669e-07 -2.3178584e-07 -3.5157616 0 736553 -3.5157616 -3.5157616 -8.4467977e-10 -5.8719762e-10 -1.9174407e-09 -2.9400949e-11 -3.5157616 0 Loop time of 0.456579 on 1 procs for 275 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 = -3.51576140951 -3.51576156188 -3.51576156188 Force two-norm initial, final = 0.0019681 2.07772e-13 Force max component initial, final = 0.00133137 1.41084e-13 Final line search alpha, max atom move = 1 1.41084e-13 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38567 | 0.38567 | 0.38567 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 4.17 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.06 Other | | 0.05154 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 736553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736553 -3.5147699 -3.5147699 66.993726 7.3108062 1.9081562 191.76222 -3.5147699 0 736600 -3.5148108 -3.5148108 -1.0091281 -0.5274373 -1.2969637 -1.2029835 -3.5148108 0 736700 -3.5148108 -3.5148108 0.0090487176 0.031725176 0.038427918 -0.043006941 -3.5148108 0 736769 -3.5148108 -3.5148108 -0.012521386 -0.007755895 0.00032885219 -0.030137115 -3.5148108 0 Loop time of 0.347303 on 1 procs for 216 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 = -3.51476992659 -3.51481083735 -3.51481083735 Force two-norm initial, final = 0.0175356 2.36071e-06 Force max component initial, final = 0.0141093 2.2173e-06 Final line search alpha, max atom move = 1 2.2173e-06 Iterations, force evaluations = 216 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29386 | 0.29386 | 0.29386 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 4.18 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Other | | 0.03869 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 736769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736769 -3.5130529 -3.5130529 116.0236 -10.306159 16.313709 342.06324 -3.5130529 0 736800 -3.5131751 -3.5131751 13.627083 10.327339 4.289139 26.26477 -3.5131751 0 736900 -3.5131781 -3.5131781 0.016898188 0.007837929 -0.02924442 0.072101055 -3.5131781 0 737000 -3.5131781 -3.5131781 0.0058423088 -0.0091910541 0.0091417094 0.017576271 -3.5131781 0 737100 -3.5131781 -3.5131781 0.0002984655 0.0003262872 -0.00027282182 0.00084193114 -3.5131781 0 737200 -3.5131781 -3.5131781 -6.6765205e-06 -2.0033621e-05 1.8851084e-05 -1.8847024e-05 -3.5131781 0 737300 -3.5131781 -3.5131781 -2.9564962e-08 -1.9559776e-08 -5.6391015e-08 -1.2744094e-08 -3.5131781 0 737364 -3.5131781 -3.5131781 -1.9939022e-11 -4.5317706e-10 7.3191201e-09 -6.9257601e-09 -3.5131781 0 Loop time of 0.977512 on 1 procs for 595 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 = -3.51305288381 -3.51317808804 -3.51317808804 Force two-norm initial, final = 0.0313215 7.66876e-13 Force max component initial, final = 0.0251727 5.38771e-13 Final line search alpha, max atom move = 1 5.38771e-13 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82624 | 0.82624 | 0.82624 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041112 | 0.041112 | 0.041112 | 0.0 | 4.21 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.1094 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 737364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737364 -3.5109788 -3.5109788 147.43689 -21.603293 25.563476 438.35048 -3.5109788 0 737400 -3.5111712 -3.5111712 22.57875 3.3204816 17.768882 46.646887 -3.5111712 0 737500 -3.5111743 -3.5111743 0.080628084 -0.046151709 0.29284855 -0.0048125855 -3.5111743 0 737600 -3.5111743 -3.5111743 -0.00017538171 0.00035761852 0.00031961426 -0.0012033779 -3.5111743 0 737700 -3.5111743 -3.5111743 -1.3885446e-05 -1.2498052e-05 -2.0942168e-05 -8.2161191e-06 -3.5111743 0 737720 -3.5111743 -3.5111743 -7.7446357e-08 -4.961999e-08 -1.7803218e-07 -4.6868984e-09 -3.5111743 0 Loop time of 0.582549 on 1 procs for 356 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51097884446 -3.5111742749 -3.5111742749 Force two-norm initial, final = 0.039989 3.06354e-10 Force max component initial, final = 0.0322691 6.42323e-11 Final line search alpha, max atom move = 0.5 3.21161e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49215 | 0.49215 | 0.49215 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 4.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.06 Other | | 0.06563 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 737720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737720 -3.5088505 -3.5088505 157.77816 -29.379873 29.345867 473.3685 -3.5088505 0 737800 -3.5090718 -3.5090718 -0.20566326 -0.74576844 0.34752653 -0.21874786 -3.5090718 0 737900 -3.5090718 -3.5090718 0.036673474 0.050026628 0.01278447 0.047209324 -3.5090718 0 737934 -3.5090718 -3.5090718 -5.6476328e-05 0.004899863 -0.0024884254 -0.0025808665 -3.5090718 0 Loop time of 0.346969 on 1 procs for 214 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 = -3.50885051095 -3.5090718453 -3.5090718453 Force two-norm initial, final = 0.0430456 4.53687e-07 Force max component initial, final = 0.0348614 3.61062e-07 Final line search alpha, max atom move = 1 3.61062e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29356 | 0.29356 | 0.29356 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 4.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.05 Other | | 0.0386 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 737934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737934 -3.5068498 -3.5068498 152.19529 -35.734032 29.450584 462.86932 -3.5068498 0 738000 -3.5070579 -3.5070579 1.8933657 -0.13259528 2.5536251 3.2590672 -3.5070579 0 738100 -3.5070581 -3.5070581 -0.040076972 -0.12087356 0.27815721 -0.27751457 -3.5070581 0 738200 -3.5070581 -3.5070581 0.0004607488 0.10476607 -0.11099315 0.0076093244 -3.5070581 0 738298 -3.5070581 -3.5070581 1.1326841e-05 -0.00034307474 0.00033540306 4.1652197e-05 -3.5070581 0 Loop time of 0.605963 on 1 procs for 364 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50684976192 -3.50705814637 -3.50705814637 Force two-norm initial, final = 0.0419578 5.18778e-07 Force max component initial, final = 0.0341037 1.15759e-07 Final line search alpha, max atom move = 0.5 5.78795e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51174 | 0.51174 | 0.51174 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 4.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.06 Other | | 0.06827 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 738298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738298 -3.5050717 -3.5050717 140.43451 -34.710998 29.648965 426.36556 -3.5050717 0 738300 -3.5051102 -3.5051102 121.65636 339.52492 263.05806 -237.6139 -3.5051102 0 738400 -3.5052463 -3.5052463 -0.92046425 -0.84884577 -0.56482057 -1.3477264 -3.5052463 0 738500 -3.5052464 -3.5052464 -0.16351094 -0.26487419 -0.25467991 0.029021289 -3.5052464 0 738600 -3.5052464 -3.5052464 -0.0017341427 -0.00078383256 -0.0022951274 -0.0021234681 -3.5052464 0 738654 -3.5052464 -3.5052464 6.9054913e-06 1.7460545e-05 -1.6215574e-05 1.9471503e-05 -3.5052464 0 Loop time of 0.586865 on 1 procs for 356 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50507171342 -3.50524639712 -3.50524639712 Force two-norm initial, final = 0.0384593 7.95968e-08 Force max component initial, final = 0.0314284 1.83955e-08 Final line search alpha, max atom move = 0.5 9.19775e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4956 | 0.4956 | 0.4956 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 4.20 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.06 Other | | 0.06621 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 738654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738654 -3.5035561 -3.5035561 118.92756 -33.949035 23.509222 367.22249 -3.5035561 0 738700 -3.503687 -3.503687 -7.1509848 -10.478934 0.41456945 -11.38859 -3.503687 0 738800 -3.5036874 -3.5036874 0.030662808 0.34019269 -0.10753283 -0.14067144 -3.5036874 0 738863 -3.5036874 -3.5036874 -0.0013299036 -0.0069357522 0.0010157106 0.0019303307 -3.5036874 0 Loop time of 0.351741 on 1 procs for 209 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50355609966 -3.50368744267 -3.50368744267 Force two-norm initial, final = 0.0331147 5.98095e-07 Force max component initial, final = 0.0270806 5.11699e-07 Final line search alpha, max atom move = 1 5.11699e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29672 | 0.29672 | 0.29672 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 4.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.05 Other | | 0.04006 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 738863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738863 -3.5023109 -3.5023109 99.029886 -29.925101 19.49572 307.51904 -3.5023109 0 738900 -3.5024013 -3.5024013 -0.95571489 2.6076131 -7.7698956 2.2951379 -3.5024013 0 739000 -3.5024024 -3.5024024 0.0048948423 0.037479308 -0.0069145814 -0.0158802 -3.5024024 0 739085 -3.5024024 -3.5024024 -1.6413934e-05 0.00026925439 -0.00020695182 -0.00011154437 -3.5024024 0 Loop time of 0.390855 on 1 procs for 222 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50231085677 -3.50240235949 -3.50240235949 Force two-norm initial, final = 0.0275886 5.5173e-08 Force max component initial, final = 0.0226865 1.98709e-08 Final line search alpha, max atom move = 0.5 9.93546e-09 Iterations, force evaluations = 222 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32572 | 0.32572 | 0.32572 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 4.12 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.06 Other | | 0.04872 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 739085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739085 -3.5013372 -3.5013372 76.746811 -24.387679 14.630567 239.99755 -3.5013372 0 739100 -3.5013893 -3.5013893 6.5304074 4.9996028 1.1347258 13.456894 -3.5013893 0 739200 -3.5013941 -3.5013941 0.01197952 0.27911604 -0.35064977 0.10747229 -3.5013941 0 739300 -3.5013941 -3.5013941 0.0608144 0.0024610167 0.16234959 0.017632587 -3.5013941 0 739400 -3.5013941 -3.5013941 -0.0036145079 0.00065764161 -0.0064398146 -0.0050613506 -3.5013941 0 739441 -3.5013941 -3.5013941 8.2294746e-06 6.7407234e-05 -9.069296e-05 4.797415e-05 -3.5013941 0 Loop time of 0.658443 on 1 procs for 356 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50133723696 -3.50139408691 -3.50139408691 Force two-norm initial, final = 0.0215234 8.34654e-08 Force max component initial, final = 0.017711 1.67114e-08 Final line search alpha, max atom move = 0.5 8.35572e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55384 | 0.55384 | 0.55384 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0274 | 0.0274 | 0.0274 | 0.0 | 4.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.06 Other | | 0.07668 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 739441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739441 -3.5006301 -3.5006301 54.721739 -20.06793 10.493922 173.73923 -3.5006301 0 739500 -3.5006604 -3.5006604 -2.4666148 -2.8698268 -3.4762793 -1.0537384 -3.5006604 0 739600 -3.5006604 -3.5006604 -0.046044666 -0.083271767 -0.045162772 -0.009699458 -3.5006604 0 739641 -3.5006604 -3.5006604 -0.0047143303 -0.0027959928 -0.0071802366 -0.0041667616 -3.5006604 0 Loop time of 0.399906 on 1 procs for 200 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50063014547 -3.5006604149 -3.5006604149 Force two-norm initial, final = 0.0155799 7.60552e-07 Force max component initial, final = 0.0128247 5.30106e-07 Final line search alpha, max atom move = 1 5.30106e-07 Iterations, force evaluations = 200 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3302 | 0.3302 | 0.3302 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 5.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.06 Other | | 0.04641 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 739641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739641 -3.5001848 -3.5001848 35.550665 -11.990099 7.4762959 111.1658 -3.5001848 0 739700 -3.5001971 -3.5001971 1.3988691 1.2237398 0.577781 2.3950865 -3.5001971 0 739800 -3.5001972 -3.5001972 -0.0041280391 -0.072898967 -0.015544304 0.076059153 -3.5001972 0 739900 -3.5001972 -3.5001972 -0.00043622263 0.00068477377 -0.00051110187 -0.0014823398 -3.5001972 0 740000 -3.5001972 -3.5001972 5.7005402e-06 3.723063e-05 -1.1043125e-05 -9.0858847e-06 -3.5001972 0 740024 -3.5001972 -3.5001972 -1.8193507e-06 1.6166591e-06 -3.1765025e-06 -3.8982088e-06 -3.5001972 0 Loop time of 0.696758 on 1 procs for 383 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50018484938 -3.50019715578 -3.50019715578 Force two-norm initial, final = 0.00990583 8.601e-10 Force max component initial, final = 0.00820736 2.87804e-10 Final line search alpha, max atom move = 0.5 1.43902e-10 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58768 | 0.58768 | 0.58768 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 4.09 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.08006 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 740024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740024 -3.4999979 -3.4999979 15.4489 -3.3937322 2.9290595 46.811373 -3.4999979 0 740100 -3.5000002 -3.5000002 0.17145674 0.073732723 -0.21078278 0.65142028 -3.5000002 0 740200 -3.5000002 -3.5000002 0.00077996594 4.0545911e-05 -0.0001519415 0.0024512934 -3.5000002 0 740300 -3.5000002 -3.5000002 3.6586542e-05 -0.0001462387 -2.5711258e-06 0.00025856945 -3.5000002 0 740387 -3.5000002 -3.5000002 1.4492906e-07 5.9490676e-08 2.491676e-07 1.2612891e-07 -3.5000002 0 Loop time of 0.706458 on 1 procs for 363 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49999793408 -3.50000017568 -3.50000017568 Force two-norm initial, final = 0.00416614 1.75258e-10 Force max component initial, final = 0.00345651 3.73609e-11 Final line search alpha, max atom move = 0.5 1.86805e-11 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58257 | 0.58257 | 0.58257 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036872 | 0.036872 | 0.036872 | 0.0 | 5.22 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.0865 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 740387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740387 -3.5000675 -3.5000675 -5.2420321 1.1787414 -0.44211239 -16.462725 -3.5000675 0 740400 -3.5000677 -3.5000677 2.4857992 2.0874316 2.5013804 2.8685855 -3.5000677 0 740500 -3.5000678 -3.5000678 -0.040527725 -0.073993096 -0.01745727 -0.030132808 -3.5000678 0 740600 -3.5000678 -3.5000678 0.00020340069 0.00036719503 0.00099457882 -0.00075157177 -3.5000678 0 740635 -3.5000678 -3.5000678 -0.00020704308 -0.00060497916 -8.5974044e-05 6.9823948e-05 -3.5000678 0 Loop time of 0.481154 on 1 procs for 248 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50006749989 -3.50006775452 -3.50006775452 Force two-norm initial, final = 0.00143359 4.72358e-08 Force max component initial, final = 0.00121566 4.46727e-08 Final line search alpha, max atom move = 1 4.46727e-08 Iterations, force evaluations = 248 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40836 | 0.40836 | 0.40836 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 3.98 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.06 Other | | 0.0533 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 740635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740635 -3.5003949 -3.5003949 -23.142212 9.8104711 -4.5429588 -74.694149 -3.5003949 0 740700 -3.5004008 -3.5004008 -0.082119177 -0.58333299 0.037102176 0.29987328 -3.5004008 0 740800 -3.5004008 -3.5004008 -0.016336719 -0.032229963 -0.022881206 0.0061010122 -3.5004008 0 740900 -3.5004008 -3.5004008 -0.00019016429 -0.00014796444 -0.00028993386 -0.00013259457 -3.5004008 0 741000 -3.5004008 -3.5004008 -1.4952983e-08 -3.8191183e-07 -7.2509784e-08 4.0956267e-07 -3.5004008 0 741005 -3.5004008 -3.5004008 5.9776333e-09 4.5965831e-09 1.1782903e-08 1.5534142e-09 -3.5004008 0 Loop time of 0.747048 on 1 procs for 370 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50039485529 -3.50040084904 -3.50040084904 Force two-norm initial, final = 0.00669385 9.55391e-12 Force max component initial, final = 0.00551555 2.03137e-12 Final line search alpha, max atom move = 0.5 1.01568e-12 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61755 | 0.61755 | 0.61755 | 0.0 | 82.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 4.13 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.06 Other | | 0.0981 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 741005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741005 -3.5009811 -3.5009811 -42.107483 15.131096 -8.0856874 -133.36786 -3.5009811 0 741100 -3.5010004 -3.5010004 0.10365802 0.22082798 -0.048154047 0.13830013 -3.5010004 0 741190 -3.5010004 -3.5010004 0.00040266089 0.002096526 0.00046433992 -0.0013528833 -3.5010004 0 Loop time of 0.331967 on 1 procs for 185 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 = -3.50098105884 -3.50100044118 -3.50100044118 Force two-norm initial, final = 0.0119257 1.89866e-07 Force max component initial, final = 0.00984728 1.54771e-07 Final line search alpha, max atom move = 1 1.54771e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27955 | 0.27955 | 0.27955 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 4.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.06 Other | | 0.03833 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 741190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741190 -3.5018311 -3.5018311 -60.286816 20.053339 -11.123929 -189.78986 -3.5018311 0 741200 -3.5018656 -3.5018656 -9.7493227 47.831809 -47.392252 -29.687525 -3.5018656 0 741300 -3.5018711 -3.5018711 -1.2574643 -1.0130729 -1.8276653 -0.93165471 -3.5018711 0 741400 -3.5018711 -3.5018711 0.0076595188 0.0048583734 -0.0070683431 0.025188526 -3.5018711 0 741500 -3.5018711 -3.5018711 0.00020296553 0.00017620999 0.00046935378 -3.6667182e-05 -3.5018711 0 741546 -3.5018711 -3.5018711 -5.687973e-08 -3.0887623e-07 8.914335e-08 4.9093689e-08 -3.5018711 0 Loop time of 0.692763 on 1 procs for 356 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50183105737 -3.50187113573 -3.50187113573 Force two-norm initial, final = 0.0169796 2.18022e-09 Force max component initial, final = 0.014011 4.36876e-10 Final line search alpha, max atom move = 0.5 2.18438e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58035 | 0.58035 | 0.58035 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028868 | 0.028868 | 0.028868 | 0.0 | 4.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.08304 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 741546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741546 -3.502951 -3.502951 -79.929564 22.455754 -16.479331 -245.76512 -3.502951 0 741600 -3.5030189 -3.5030189 -5.6524543 -7.5586578 -9.0529087 -0.34579643 -3.5030189 0 741700 -3.503019 -3.503019 0.28546169 0.41159579 0.12571408 0.3190752 -3.503019 0 741800 -3.503019 -3.503019 -0.00023050133 0.00013668342 -0.00042216704 -0.00040602036 -3.503019 0 741900 -3.503019 -3.503019 9.9462925e-09 5.0081463e-07 -2.3724218e-06 1.9014461e-06 -3.503019 0 741901 -3.503019 -3.503019 9.9462925e-09 5.0081463e-07 -2.3724218e-06 1.9014461e-06 -3.503019 0 Loop time of 1.34839 on 1 procs for 355 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50295098092 -3.50301903253 -3.50301903253 Force two-norm initial, final = 0.0219673 9.00506e-10 Force max component initial, final = 0.0181392 1.8381e-10 Final line search alpha, max atom move = 0.5 9.19048e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047255 | 0.047255 | 0.047255 | 0.0 | 3.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.03 Other | | 0.1796 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 741901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741901 -3.504342 -3.504342 -96.827103 25.81521 -19.093328 -297.20319 -3.504342 0 742000 -3.5044437 -3.5044437 0.61887197 2.497801 0.39901905 -1.0402042 -3.5044437 0 742100 -3.5044437 -3.5044437 0.061707288 0.069726462 0.11918589 -0.0037904828 -3.5044437 0 742200 -3.5044437 -3.5044437 0.0077860058 0.0066362091 0.0063042532 0.010417555 -3.5044437 0 742257 -3.5044437 -3.5044437 -1.4753832e-06 -6.8089799e-06 1.0309589e-05 -7.9267583e-06 -3.5044437 0 Loop time of 0.978274 on 1 procs for 356 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50434195064 -3.50444370411 -3.50444370411 Force two-norm initial, final = 0.0266012 1.0007e-07 Force max component initial, final = 0.0219292 1.99957e-08 Final line search alpha, max atom move = 0.5 9.99785e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77468 | 0.77468 | 0.77468 | 0.0 | 79.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060167 | 0.060167 | 0.060167 | 0.0 | 6.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.05 Other | | 0.1428 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 742257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742257 -3.5059965 -3.5059965 -110.73297 28.918847 -21.202347 -339.91541 -3.5059965 0 742300 -3.5061318 -3.5061318 9.7726198 20.734275 1.2803571 7.3032275 -3.5061318 0 742400 -3.5061337 -3.5061337 1.0362959 0.92263377 2.4575789 -0.27132486 -3.5061337 0 742500 -3.5061337 -3.5061337 0.030263567 0.048046774 0.039770449 0.0029734789 -3.5061337 0 742600 -3.5061337 -3.5061337 0.00090346239 -0.00020633189 0.002506597 0.00041012201 -3.5061337 0 742612 -3.5061337 -3.5061337 -2.7111792e-06 0.00010250458 -4.2449557e-05 -6.8188562e-05 -3.5061337 0 Loop time of 1.02756 on 1 procs for 355 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50599649661 -3.50613366244 -3.50613366244 Force two-norm initial, final = 0.0305629 8.21484e-08 Force max component initial, final = 0.0250718 1.52889e-08 Final line search alpha, max atom move = 0.5 7.64447e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86056 | 0.86056 | 0.86056 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049725 | 0.049725 | 0.049725 | 0.0 | 4.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.1167 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 742612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742612 -3.5078818 -3.5078818 -125.6296 27.470055 -24.732358 -379.6265 -3.5078818 0 742700 -3.5080537 -3.5080537 3.4401828 1.9904397 6.3461713 1.9839376 -3.5080537 0 742800 -3.5080539 -3.5080539 -0.026699677 -0.14847964 -0.65277864 0.72115925 -3.5080539 0 742900 -3.5080539 -3.5080539 0.042523118 0.04085548 0.067949223 0.018764652 -3.5080539 0 743000 -3.5080539 -3.5080539 -0.00028719327 -0.00071160816 -6.5722048e-05 -8.4249594e-05 -3.5080539 0 743100 -3.5080539 -3.5080539 -4.9512407e-06 -1.6759032e-05 1.8560335e-05 -1.6655024e-05 -3.5080539 0 743200 -3.5080539 -3.5080539 2.5060272e-07 2.0964017e-07 2.0140031e-07 3.4076767e-07 -3.5080539 0 743300 -3.5080539 -3.5080539 -4.2851673e-09 -2.0995594e-09 -5.1299961e-09 -5.6259463e-09 -3.5080539 0 743309 -3.5080539 -3.5080539 2.8217846e-09 -4.1648758e-09 3.9654209e-09 8.6648087e-09 -3.5080539 0 Loop time of 1.81975 on 1 procs for 697 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 = -3.50788175598 -3.50805385805 -3.50805385805 Force two-norm initial, final = 0.0341034 7.78549e-13 Force max component initial, final = 0.0279894 6.38869e-13 Final line search alpha, max atom move = 1 6.38869e-13 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5531 | 1.5531 | 1.5531 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064884 | 0.064884 | 0.064884 | 0.0 | 3.57 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.05 Other | | 0.2007 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 743309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743309 -3.5099338 -3.5099338 -129.45253 27.161966 -22.977219 -392.54235 -3.5099338 0 743400 -3.5101263 -3.5101263 1.6684383 4.4526825 0.83454041 -0.28190809 -3.5101263 0 743500 -3.5101264 -3.5101264 0.19410615 0.05345548 0.10650647 0.4223565 -3.5101264 0 743600 -3.5101264 -3.5101264 0.0008223331 -0.0009007117 0.0042377404 -0.00087002939 -3.5101264 0 743664 -3.5101264 -3.5101264 -1.8678875e-06 -0.00012033267 -6.3675262e-07 0.00011536576 -3.5101264 0 Loop time of 0.901151 on 1 procs for 355 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50993384589 -3.51012638852 -3.51012638852 Force two-norm initial, final = 0.0355517 4.35531e-08 Force max component initial, final = 0.0289287 1.06184e-08 Final line search alpha, max atom move = 0.5 5.30918e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75518 | 0.75518 | 0.75518 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057636 | 0.057636 | 0.057636 | 0.0 | 6.40 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.05 Other | | 0.08781 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 743664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743664 -3.5120178 -3.5120178 -128.22254 22.133881 -20.93536 -385.86613 -3.5120178 0 743700 -3.5122021 -3.5122021 -0.26576385 11.280527 0.58072102 -12.658539 -3.5122021 0 743800 -3.5122062 -3.5122062 0.36706081 0.40663862 0.31749601 0.37704781 -3.5122062 0 743900 -3.5122062 -3.5122062 -0.0096809594 -0.015938332 -0.012521446 -0.00058310081 -3.5122062 0 744000 -3.5122062 -3.5122062 0.0001151795 -4.8044741e-05 0.00040942669 -1.5843445e-05 -3.5122062 0 744100 -3.5122062 -3.5122062 -1.2325763e-05 -1.6256946e-05 -1.2905988e-05 -7.8143552e-06 -3.5122062 0 744125 -3.5122062 -3.5122062 -3.2971542e-06 -1.0397782e-06 -5.6642094e-06 -3.187475e-06 -3.5122062 0 Loop time of 1.06287 on 1 procs for 461 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 = -3.51201776652 -3.5122061594 -3.5122061594 Force two-norm initial, final = 0.0350539 5.00856e-10 Force max component initial, final = 0.0284236 4.1708e-10 Final line search alpha, max atom move = 1 4.1708e-10 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8723 | 0.8723 | 0.8723 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056552 | 0.056552 | 0.056552 | 0.0 | 5.32 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.1333 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 744125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744125 -3.5139105 -3.5139105 -116.41557 11.273205 -18.381326 -342.1386 -3.5139105 0 744200 -3.5140592 -3.5140592 0.069930514 0.078063185 0.26598718 -0.13425882 -3.5140592 0 744300 -3.5140592 -3.5140592 0.0066952391 0.041277404 -0.042985563 0.021793876 -3.5140592 0 744400 -3.5140592 -3.5140592 0.00017766623 -0.0011104026 0.0016231988 2.0202429e-05 -3.5140592 0 744405 -3.5140592 -3.5140592 -0.00013518298 0.00062827868 4.7755552e-06 -0.0010386032 -3.5140592 0 Loop time of 0.758166 on 1 procs for 280 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51391052427 -3.51405921991 -3.51405921991 Force two-norm initial, final = 0.0311328 1.23556e-07 Force max component initial, final = 0.0251916 7.64778e-08 Final line search alpha, max atom move = 1 7.64778e-08 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59582 | 0.59582 | 0.59582 | 0.0 | 78.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055672 | 0.055672 | 0.055672 | 0.0 | 7.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.05 Other | | 0.1062 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 744405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744405 -3.5153065 -3.5153065 -84.253295 0.93894936 -8.2064637 -245.49237 -3.5153065 0 744500 -3.5153818 -3.5153818 -0.29937653 0.14661234 0.46420771 -1.5089496 -3.5153818 0 744600 -3.5153819 -3.5153819 0.042275973 0.044539773 0.064247021 0.018041126 -3.5153819 0 744700 -3.5153819 -3.5153819 0.00016670558 -1.8620577e-05 0.00012814819 0.00039058911 -3.5153819 0 744770 -3.5153819 -3.5153819 -8.9626026e-06 2.8925247e-05 -5.7589518e-05 1.7764635e-06 -3.5153819 0 Loop time of 1.133 on 1 procs for 365 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51530652755 -3.51538186084 -3.51538186084 Force two-norm initial, final = 0.022399 1.22541e-08 Force max component initial, final = 0.0180686 4.2377e-09 Final line search alpha, max atom move = 0.5 2.11885e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96259 | 0.96259 | 0.96259 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031051 | 0.031051 | 0.031051 | 0.0 | 2.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.04 Other | | 0.1389 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 744770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744770 -3.5158837 -3.5158837 -33.282877 -10.361623 7.1507166 -96.637726 -3.5158837 0 744800 -3.5158948 -3.5158948 -4.9617177 -6.1699909 -3.4647324 -5.2504299 -3.5158948 0 744900 -3.5158951 -3.5158951 0.029528343 0.01262067 0.039397734 0.036566624 -3.5158951 0 745000 -3.5158951 -3.5158951 -0.00023138588 -0.00031897939 -0.00015537052 -0.00021980773 -3.5158951 0 745100 -3.5158951 -3.5158951 4.7029108e-07 5.0839813e-07 6.8008354e-07 2.2239157e-07 -3.5158951 0 745125 -3.5158951 -3.5158951 -1.8132146e-09 -6.2359356e-10 -1.0965702e-08 6.1496523e-09 -3.5158951 0 Loop time of 0.734948 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51588373107 -3.51589510718 -3.51589510718 Force two-norm initial, final = 0.00890161 9.14698e-12 Force max component initial, final = 0.00711084 1.92567e-12 Final line search alpha, max atom move = 0.5 9.62835e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61149 | 0.61149 | 0.61149 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030949 | 0.030949 | 0.030949 | 0.0 | 4.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.06 Other | | 0.09196 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 745125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745125 -3.515487 -3.515487 26.496853 -23.95783 23.693485 79.754904 -3.515487 0 745200 -3.5154944 -3.5154944 0.012278067 0.039009736 0.022302155 -0.024477691 -3.5154944 0 745288 -3.5154944 -3.5154944 -0.00052262289 -8.2266316e-05 -0.0010365046 -0.00044909774 -3.5154944 0 Loop time of 0.428714 on 1 procs for 163 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51548699218 -3.51549444227 -3.51549444227 Force two-norm initial, final = 0.00770145 3.32446e-07 Force max component initial, final = 0.00586798 7.6263e-08 Final line search alpha, max atom move = 0.5 3.81315e-08 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35812 | 0.35812 | 0.35812 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014017 | 0.014017 | 0.014017 | 0.0 | 3.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.05 Other | | 0.05633 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 745288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745288 -3.5142545 -3.5142545 79.755345 -38.707386 38.114853 239.85857 -3.5142545 0 745300 -3.5143114 -3.5143114 5.2633249 2.0255242 1.9994956 11.764955 -3.5143114 0 745400 -3.5143187 -3.5143187 -3.3989273 -3.2704273 -2.3964504 -4.5299041 -3.5143187 0 745500 -3.5143187 -3.5143187 0.10945594 0.033251577 0.14187361 0.15324264 -3.5143187 0 745600 -3.5143187 -3.5143187 -0.0017491103 -0.0020224604 0.0013422179 -0.0045670884 -3.5143187 0 745638 -3.5143187 -3.5143187 0.00074066331 0.00021991301 0.00087213501 0.0011299419 -3.5143187 0 Loop time of 1.22791 on 1 procs for 350 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51425454126 -3.51431870129 -3.51431870129 Force two-norm initial, final = 0.0223573 1.27173e-07 Force max component initial, final = 0.017649 8.31367e-08 Final line search alpha, max atom move = 1 8.31367e-08 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98404 | 0.98404 | 0.98404 | 0.0 | 80.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046186 | 0.046186 | 0.046186 | 0.0 | 3.76 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.04 Other | | 0.1971 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 745638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745638 -3.5125234 -3.5125234 121.89261 -41.088971 48.082753 358.68405 -3.5125234 0 745700 -3.5126559 -3.5126559 16.918254 10.703067 16.050489 24.001206 -3.5126559 0 745800 -3.5126564 -3.5126564 0.8308018 0.60325887 0.74411446 1.1450321 -3.5126564 0 745900 -3.5126564 -3.5126564 0.025700643 0.021146471 0.025617825 0.030337632 -3.5126564 0 745993 -3.5126564 -3.5126564 1.7693056e-06 9.6537391e-05 -0.00010416343 1.2933958e-05 -3.5126564 0 Loop time of 0.983119 on 1 procs for 355 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51252343449 -3.51265644962 -3.51265644962 Force two-norm initial, final = 0.0329383 3.1089e-08 Force max component initial, final = 0.0263981 8.30673e-09 Final line search alpha, max atom move = 0.5 4.15337e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82457 | 0.82457 | 0.82457 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 2.83 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.04 Other | | 0.1302 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 745993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745993 -3.5106312 -3.5106312 137.13016 -45.788352 49.185846 407.99299 -3.5106312 0 746000 -3.5107584 -3.5107584 -95.150414 -82.047172 -226.07867 22.674596 -3.5107584 0 746100 -3.5107998 -3.5107998 0.10699509 -0.8414021 -0.79276758 1.9551549 -3.5107998 0 746200 -3.5107998 -3.5107998 0.034084835 0.013886293 0.011829991 0.076538221 -3.5107998 0 746300 -3.5107998 -3.5107998 0.0091697678 0.0086780842 0.0082882272 0.010542992 -3.5107998 0 746346 -3.5107998 -3.5107998 -0.00030793996 -0.0010791018 -0.00123174 0.0013870219 -3.5107998 0 Loop time of 0.659624 on 1 procs for 353 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51063122472 -3.51079984684 -3.51079984684 Force two-norm initial, final = 0.0373964 2.41447e-07 Force max component initial, final = 0.0300373 1.02109e-07 Final line search alpha, max atom move = 0.5 5.10545e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55169 | 0.55169 | 0.55169 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027809 | 0.027809 | 0.027809 | 0.0 | 4.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.06 Other | | 0.07963 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 746346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746346 -3.5119582 -3.5119582 -80.411621 -16.40613 9.9584245 -234.78716 -3.5119582 0 746400 -3.5120242 -3.5120242 -1.0117768 -0.78777507 -1.9344418 -0.31311349 -3.5120242 0 746500 -3.5120243 -3.5120243 -0.26021983 -0.32407244 -0.29673392 -0.15985314 -3.5120243 0 746600 -3.5120243 -3.5120243 -0.030726371 -0.057455916 -0.096796173 0.062072976 -3.5120243 0 746666 -3.5120243 -3.5120243 -0.0026485652 -0.0030362597 0.00082945285 -0.0057388888 -3.5120243 0 Loop time of 0.908323 on 1 procs for 320 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51195815217 -3.51202426356 -3.51202426356 Force two-norm initial, final = 0.0213295 5.10774e-07 Force max component initial, final = 0.0172923 4.22688e-07 Final line search alpha, max atom move = 1 4.22688e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73174 | 0.73174 | 0.73174 | 0.0 | 80.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 4.54 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.04 Other | | 0.1348 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 746666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746666 -3.5100962 -3.5100962 130.57269 -52.487293 55.208836 388.99653 -3.5100962 0 746700 -3.5102473 -3.5102473 -26.267444 -18.868796 -1.5138289 -58.419706 -3.5102473 0 746800 -3.5102499 -3.5102499 0.15009739 0.10082804 0.2742122 0.075251929 -3.5102499 0 746900 -3.5102499 -3.5102499 -1.3927153e-05 0.00019284329 -0.00071387708 0.00047925233 -3.5102499 0 747000 -3.5102499 -3.5102499 -7.3187847e-07 -1.6771807e-06 -1.3283487e-06 8.098939e-07 -3.5102499 0 747081 -3.5102499 -3.5102499 -1.8734763e-09 -1.3037973e-09 -1.0193179e-09 -3.2973138e-09 -3.5102499 0 Loop time of 1.63381 on 1 procs for 415 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51009620332 -3.51024994383 -3.51024994383 Force two-norm initial, final = 0.0357918 4.63148e-13 Force max component initial, final = 0.0286423 2.42772e-13 Final line search alpha, max atom move = 1 2.42772e-13 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 81.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089474 | 0.089474 | 0.089474 | 0.0 | 5.48 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.03 Other | | 0.2199 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 747081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747081 -3.5084578 -3.5084578 125.90201 -45.474098 49.131192 374.04894 -3.5084578 0 747100 -3.5085861 -3.5085861 -80.723683 -51.152227 -130.0394 -60.979423 -3.5085861 0 747200 -3.5085953 -3.5085953 1.5200996 2.2917428 -0.53936658 2.8079226 -3.5085953 0 747300 -3.5085954 -3.5085954 0.009614567 0.16534744 -0.013133052 -0.12337069 -3.5085954 0 747400 -3.5085954 -3.5085954 0.0040518555 0.00098282466 0.0078364897 0.0033362523 -3.5085954 0 747436 -3.5085954 -3.5085954 -1.4910796e-05 -0.00019989755 -0.00059594284 0.000751108 -3.5085954 0 Loop time of 0.812557 on 1 procs for 355 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50845779045 -3.50859537247 -3.50859537247 Force two-norm initial, final = 0.034071 1.71138e-07 Force max component initial, final = 0.0275521 5.53238e-08 Final line search alpha, max atom move = 0.5 2.76619e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66314 | 0.66314 | 0.66314 | 0.0 | 81.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027829 | 0.027829 | 0.027829 | 0.0 | 3.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.05 Other | | 0.1211 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 747436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747436 -3.5070439 -3.5070439 107.46727 -42.843576 40.818897 324.42649 -3.5070439 0 747500 -3.5071492 -3.5071492 -0.48292444 1.1035436 -0.98286254 -1.5694544 -3.5071492 0 747600 -3.5071494 -3.5071494 0.037953782 -0.24845381 0.12172062 0.24059453 -3.5071494 0 747700 -3.5071494 -3.5071494 0.004277801 0.034890211 -0.0075345515 -0.014522257 -3.5071494 0 747792 -3.5071494 -3.5071494 -2.0846609e-06 -1.3111997e-06 6.1629991e-06 -1.1105782e-05 -3.5071494 0 Loop time of 0.964751 on 1 procs for 356 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5070439084 -3.50714944024 -3.50714944024 Force two-norm initial, final = 0.0296056 1.31168e-07 Force max component initial, final = 0.0239059 2.95037e-08 Final line search alpha, max atom move = 0.5 1.47518e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82213 | 0.82213 | 0.82213 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058605 | 0.058605 | 0.058605 | 0.0 | 6.07 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.04 Other | | 0.08352 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 747792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747792 -3.5058867 -3.5058867 89.881538 -32.551037 33.316392 268.87926 -3.5058867 0 747800 -3.5059456 -3.5059456 -3.9220589 45.760037 -44.483618 -13.042596 -3.5059456 0 747900 -3.5059594 -3.5059594 0.15905845 0.10889211 0.26250117 0.10578207 -3.5059594 0 748000 -3.5059594 -3.5059594 3.8774196e-05 9.7952792e-06 2.9025296e-05 7.7502011e-05 -3.5059594 0 748033 -3.5059594 -3.5059594 -6.5972116e-06 7.5688291e-06 -5.7215337e-06 -2.163893e-05 -3.5059594 0 Loop time of 0.491474 on 1 procs for 241 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50588673328 -3.50595942203 -3.50595942203 Force two-norm initial, final = 0.0244364 3.32732e-09 Force max component initial, final = 0.0198193 1.595e-09 Final line search alpha, max atom move = 1 1.595e-09 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41376 | 0.41376 | 0.41376 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 4.06 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.06 Other | | 0.05742 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 748033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748033 -3.5050001 -3.5050001 67.975815 -27.077406 24.679918 206.32493 -3.5050001 0 748100 -3.5050434 -3.5050434 -0.4349593 -0.67506332 -1.1472402 0.51742557 -3.5050434 0 748200 -3.5050434 -3.5050434 -0.0048030703 -0.030448232 -0.008610859 0.02464988 -3.5050434 0 748300 -3.5050434 -3.5050434 2.8062849e-05 -1.9913125e-06 -8.4516709e-05 0.00017069657 -3.5050434 0 748313 -3.5050434 -3.5050434 -2.4039349e-05 -0.00011349968 -3.3026064e-05 7.4407698e-05 -3.5050434 0 Loop time of 0.588008 on 1 procs for 280 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50500014923 -3.50504341758 -3.50504341758 Force two-norm initial, final = 0.0187292 1.14311e-08 Force max component initial, final = 0.0152127 8.37062e-09 Final line search alpha, max atom move = 1 8.37062e-09 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49292 | 0.49292 | 0.49292 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 3.64 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.05 Other | | 0.0733 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 748313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748313 -3.5043886 -3.5043886 46.752854 -20.369183 17.247066 143.38068 -3.5043886 0 748400 -3.5044095 -3.5044095 0.1519454 -0.10089218 -0.14702986 0.70375823 -3.5044095 0 748500 -3.5044095 -3.5044095 -0.00068916091 -0.00032722186 -0.00052510335 -0.0012151575 -3.5044095 0 748600 -3.5044095 -3.5044095 1.5761876e-05 1.7346694e-05 1.1292441e-05 1.8646493e-05 -3.5044095 0 748668 -3.5044095 -3.5044095 6.7248443e-09 -1.1708459e-08 3.0059046e-08 1.8239454e-09 -3.5044095 0 Loop time of 0.800838 on 1 procs for 355 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50438860029 -3.50440951881 -3.50440951881 Force two-norm initial, final = 0.0129775 1.24596e-11 Force max component initial, final = 0.010574 3.03704e-12 Final line search alpha, max atom move = 0.5 1.51852e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029116 | 0.029116 | 0.029116 | 0.0 | 3.64 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.05 Other | | 0.09611 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 748668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748668 -3.5040533 -3.5040533 28.726569 -7.5293973 10.594879 83.114224 -3.5040533 0 748700 -3.5040598 -3.5040598 -0.98111676 -0.090945209 -0.67677357 -2.1756315 -3.5040598 0 748800 -3.50406 -3.50406 -0.006244036 0.0025926431 0.015286776 -0.036611527 -3.50406 0 748900 -3.50406 -3.50406 6.6987352e-06 1.5644571e-05 1.4479038e-05 -1.0027403e-05 -3.50406 0 749000 -3.50406 -3.50406 3.9750576e-07 3.8204688e-07 4.783797e-07 3.3209069e-07 -3.50406 0 749100 -3.50406 -3.50406 -1.8439959e-09 9.5951482e-10 -8.5017125e-09 2.0102101e-09 -3.50406 0 749140 -3.50406 -3.50406 -1.5349008e-09 -8.18415e-10 -1.4102916e-09 -2.3759958e-09 -3.50406 0 Loop time of 1.48848 on 1 procs for 472 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50405331051 -3.50405997502 -3.50405997502 Force two-norm initial, final = 0.00738578 2.49069e-13 Force max component initial, final = 0.00613044 1.75252e-13 Final line search alpha, max atom move = 1 1.75252e-13 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051318 | 0.051318 | 0.051318 | 0.0 | 3.45 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.04 Other | | 0.1831 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 749140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749140 -3.5039931 -3.5039931 3.395144 -3.6017047 0.44448039 13.342656 -3.5039931 0 749200 -3.5039933 -3.5039933 -0.067396498 -0.093463408 -0.13530748 0.026581398 -3.5039933 0 749300 -3.5039933 -3.5039933 0.00017075808 0.00024936636 0.00021884853 4.4059346e-05 -3.5039933 0 749400 -3.5039933 -3.5039933 3.0454338e-06 4.5296678e-06 1.4724557e-06 3.134178e-06 -3.5039933 0 749495 -3.5039933 -3.5039933 -1.930326e-10 -6.9018365e-09 9.526552e-10 5.3700835e-09 -3.5039933 0 Loop time of 0.915437 on 1 procs for 355 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50399306793 -3.50399329165 -3.50399329165 Force two-norm initial, final = 0.00127127 6.11223e-12 Force max component initial, final = 0.000984238 1.3091e-12 Final line search alpha, max atom move = 0.5 6.5455e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73858 | 0.73858 | 0.73858 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040881 | 0.040881 | 0.040881 | 0.0 | 4.47 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.04 Other | | 0.1355 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 749495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749495 -3.5042072 -3.5042072 -16.013102 5.7561059 -5.7355475 -48.059865 -3.5042072 0 749500 -3.504209 -3.504209 -0.12793076 2.3665264 -21.046143 18.295824 -3.504209 0 749600 -3.5042096 -3.5042096 0.057264339 0.059952796 0.061403389 0.050436831 -3.5042096 0 749700 -3.5042096 -3.5042096 0.003736127 0.0066241025 0.0041237257 0.00046055287 -3.5042096 0 749800 -3.5042096 -3.5042096 0.00016287231 0.00020739764 0.00020294315 7.8276153e-05 -3.5042096 0 749851 -3.5042096 -3.5042096 -4.7148247e-08 -1.7873983e-06 1.5551835e-06 9.0770037e-08 -3.5042096 0 Loop time of 1.43479 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50420724887 -3.50420962214 -3.50420962214 Force two-norm initial, final = 0.0042962 3.5768e-09 Force max component initial, final = 0.00354524 7.76217e-10 Final line search alpha, max atom move = 0.5 3.88109e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1727 | 1.1727 | 1.1727 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059062 | 0.059062 | 0.059062 | 0.0 | 4.12 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Other | | 0.2025 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 749851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749851 -3.5046967 -3.5046967 -35.228236 16.444316 -12.726922 -109.4021 -3.5046967 0 749900 -3.5047092 -3.5047092 -7.3939588 -10.31344 -4.3994007 -7.4690351 -3.5047092 0 750000 -3.5047092 -3.5047092 -0.0019544175 -0.016315544 -0.002216009 0.0126683 -3.5047092 0 750100 -3.5047092 -3.5047092 3.1291061e-05 4.0535501e-05 9.3379641e-07 5.2403887e-05 -3.5047092 0 750200 -3.5047092 -3.5047092 4.5986946e-07 3.4397038e-09 1.3232435e-06 5.2925171e-08 -3.5047092 0 750300 -3.5047092 -3.5047092 -5.0775958e-08 -1.8965527e-08 -1.7493647e-08 -1.158687e-07 -3.5047092 0 750383 -3.5047092 -3.5047092 -1.9833566e-09 6.9741985e-10 -2.710608e-11 -6.6203835e-09 -3.5047092 0 Loop time of 2.15625 on 1 procs for 532 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50469671404 -3.50470924076 -3.50470924076 Force two-norm initial, final = 0.00981688 5.82615e-13 Force max component initial, final = 0.00806984 4.88344e-13 Final line search alpha, max atom move = 1 4.88344e-13 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 5.77 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.03 Other | | 0.2349 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 750383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750383 -3.5054611 -3.5054611 -53.724482 21.080155 -19.045034 -163.20857 -3.5054611 0 750400 -3.5054886 -3.5054886 -4.5854116 -9.2290052 -13.984748 9.4575179 -3.5054886 0 750500 -3.505491 -3.505491 0.01505302 -0.066258563 -0.0020878689 0.11350549 -3.505491 0 750600 -3.505491 -3.505491 2.4111962e-05 0.00035531407 -7.7042244e-05 -0.00020593594 -3.505491 0 750700 -3.505491 -3.505491 -1.0161675e-06 -1.2897159e-06 -7.0609464e-07 -1.0526918e-06 -3.505491 0 750800 -3.505491 -3.505491 -6.1175343e-09 1.757523e-08 -1.4112765e-08 -2.1815068e-08 -3.505491 0 750824 -3.505491 -3.505491 5.3380226e-09 9.7098574e-09 -5.2621558e-09 1.1566366e-08 -3.505491 0 Loop time of 1.84301 on 1 procs for 441 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50546114802 -3.50549099707 -3.50549099707 Force two-norm initial, final = 0.01477 1.68825e-12 Force max component initial, final = 0.0120373 8.53073e-13 Final line search alpha, max atom move = 1 8.53073e-13 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063481 | 0.063481 | 0.063481 | 0.0 | 3.44 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.03 Other | | 0.2248 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 750824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750824 -3.5064974 -3.5064974 -71.984615 26.639315 -25.832228 -216.76093 -3.5064974 0 750900 -3.5065513 -3.5065513 -0.99607457 -0.86186598 -0.69498701 -1.4313707 -3.5065513 0 751000 -3.5065513 -3.5065513 0.015064999 0.023556228 0.026754387 -0.0051156181 -3.5065513 0 751100 -3.5065513 -3.5065513 -7.9912151e-05 -0.0011026237 -0.00045762203 0.0013205093 -3.5065513 0 751200 -3.5065513 -3.5065513 -1.240594e-06 -1.7358449e-06 -6.2518596e-07 -1.3607512e-06 -3.5065513 0 751300 -3.5065513 -3.5065513 3.4586298e-09 -3.6299326e-09 1.0489041e-08 3.5167812e-09 -3.5065513 0 751325 -3.5065513 -3.5065513 -3.8218572e-10 -5.1571038e-10 -2.7107691e-10 -3.5976988e-10 -3.5065513 0 Loop time of 1.7817 on 1 procs for 501 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50649737344 -3.50655132696 -3.50655132696 Force two-norm initial, final = 0.0196451 8.97971e-14 Force max component initial, final = 0.015984 3.80175e-14 Final line search alpha, max atom move = 1 3.80175e-14 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081098 | 0.081098 | 0.081098 | 0.0 | 4.55 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.03 Other | | 0.1931 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 751325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751325 -3.5077972 -3.5077972 -87.182783 33.226267 -31.227609 -263.54701 -3.5077972 0 751400 -3.5078791 -3.5078791 -1.8562131 -1.4223547 -2.511014 -1.6352707 -3.5078791 0 751500 -3.5078792 -3.5078792 0.16227782 -0.076422702 0.12503873 0.43821743 -3.5078792 0 751600 -3.5078792 -3.5078792 0.032056184 0.0063158934 0.050563667 0.039288992 -3.5078792 0 751680 -3.5078792 -3.5078792 -7.7500076e-05 -0.00012275153 0.00016127708 -0.00027102577 -3.5078792 0 Loop time of 1.02917 on 1 procs for 355 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50779721067 -3.50787915281 -3.50787915281 Force two-norm initial, final = 0.0239732 2.29843e-07 Force max component initial, final = 0.0194291 6.24211e-08 Final line search alpha, max atom move = 0.5 3.12105e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89281 | 0.89281 | 0.89281 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033402 | 0.033402 | 0.033402 | 0.0 | 3.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.05 Other | | 0.1024 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 751680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751680 -3.5093319 -3.5093319 -100.44318 39.855614 -37.022848 -304.16229 -3.5093319 0 751700 -3.5094351 -3.5094351 4.4391335 7.0293874 18.065969 -11.777956 -3.5094351 0 751800 -3.5094427 -3.5094427 -0.61885268 0.30261729 -0.52572156 -1.6334538 -3.5094427 0 751900 -3.5094428 -3.5094428 -0.051750525 0.0010047129 -0.072730931 -0.083525357 -3.5094428 0 752000 -3.5094428 -3.5094428 -0.0025131589 0.00054414392 -0.0033020729 -0.0047815479 -3.5094428 0 752043 -3.5094428 -3.5094428 -5.0754697e-06 -1.3645519e-06 -8.6660613e-06 -5.1957958e-06 -3.5094428 0 Loop time of 1.07333 on 1 procs for 363 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5093318883 -3.50944277318 -3.50944277318 Force two-norm initial, final = 0.027715 1.23436e-08 Force max component initial, final = 0.0224165 2.34979e-09 Final line search alpha, max atom move = 0.5 1.17489e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88803 | 0.88803 | 0.88803 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057792 | 0.057792 | 0.057792 | 0.0 | 5.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.04 Other | | 0.1269 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 752043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752043 -3.5110421 -3.5110421 -112.21015 41.765444 -44.356762 -334.03914 -3.5110421 0 752100 -3.5111762 -3.5111762 -1.0265767 -5.3516972 -4.5494396 6.8214067 -3.5111762 0 752200 -3.5111764 -3.5111764 0.43840746 0.59272074 0.49253921 0.22996245 -3.5111764 0 752300 -3.5111764 -3.5111764 -0.021907705 -0.02493464 -0.026718591 -0.014069885 -3.5111764 0 752399 -3.5111764 -3.5111764 2.6954045e-05 -2.0494458e-05 0.00010745555 -6.0989565e-06 -3.5111764 0 Loop time of 0.921108 on 1 procs for 356 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51104211411 -3.51117642782 -3.51117642782 Force two-norm initial, final = 0.0304174 1.013e-07 Force max component initial, final = 0.0246098 2.20638e-08 Final line search alpha, max atom move = 0.5 1.10319e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78392 | 0.78392 | 0.78392 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033282 | 0.033282 | 0.033282 | 0.0 | 3.61 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.1033 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 752399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752399 -3.5128179 -3.5128179 -112.20039 44.848453 -48.322863 -333.12675 -3.5128179 0 752400 -3.5128297 -3.5128297 114.11204 110.50359 96.4289 135.40363 -3.5128297 0 752500 -3.5129557 -3.5129557 -0.32992765 -0.57951378 -2.6922891 2.28202 -3.5129557 0 752600 -3.5129558 -3.5129558 -0.10629335 -0.17050898 -0.087617196 -0.060753877 -3.5129558 0 752700 -3.5129558 -3.5129558 -0.0038404632 0.0021903971 0.00019058607 -0.013902373 -3.5129558 0 752755 -3.5129558 -3.5129558 5.0755978e-06 1.0601819e-05 5.152809e-06 -5.2783491e-07 -3.5129558 0 Loop time of 1.24793 on 1 procs for 356 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51281790858 -3.51295576633 -3.51295576633 Force two-norm initial, final = 0.030595 7.06667e-08 Force max component initial, final = 0.0245332 1.20774e-08 Final line search alpha, max atom move = 0.5 6.0387e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 81.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033687 | 0.033687 | 0.033687 | 0.0 | 2.70 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.04 Other | | 0.1934 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 752755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752755 -3.5144596 -3.5144596 -101.58038 45.172461 -49.313535 -300.60008 -3.5144596 0 752800 -3.5145729 -3.5145729 -8.8430269 2.6000187 -25.892457 -3.2366428 -3.5145729 0 752900 -3.5145734 -3.5145734 -0.0051687862 -0.0013949439 -0.037778803 0.023667388 -3.5145734 0 753000 -3.5145734 -3.5145734 0.00052446191 0.00049291651 0.0017820958 -0.00070162661 -3.5145734 0 753100 -3.5145734 -3.5145734 -4.1239071e-06 3.9189359e-07 -1.1510209e-05 -1.2534059e-06 -3.5145734 0 753110 -3.5145734 -3.5145734 -5.0452256e-08 9.2381576e-08 -6.1029004e-08 -1.8270934e-07 -3.5145734 0 Loop time of 1.43327 on 1 procs for 355 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51445957665 -3.51457342899 -3.51457342899 Force two-norm initial, final = 0.0277929 1.24538e-10 Force max component initial, final = 0.0221296 2.46e-11 Final line search alpha, max atom move = 0.5 1.23e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066837 | 0.066837 | 0.066837 | 0.0 | 4.66 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.03 Other | | 0.1507 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 753110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753110 -3.5156864 -3.5156864 -75.343261 41.653669 -47.292767 -220.39068 -3.5156864 0 753200 -3.5157471 -3.5157471 0.0087953491 -0.22118277 0.26758536 -0.020016543 -3.5157471 0 753300 -3.5157471 -3.5157471 0.012494602 0.016852895 -0.0049193941 0.025550304 -3.5157471 0 753320 -3.5157471 -3.5157471 0.0047661044 0.0010068194 0.0021513234 0.01114017 -3.5157471 0 Loop time of 0.504419 on 1 procs for 210 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5156863963 -3.51574708156 -3.51574708156 Force two-norm initial, final = 0.020635 1.02035e-06 Force max component initial, final = 0.0162194 8.19895e-07 Final line search alpha, max atom move = 1 8.19895e-07 Iterations, force evaluations = 210 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42619 | 0.42619 | 0.42619 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030211 | 0.030211 | 0.030211 | 0.0 | 5.99 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.05 Other | | 0.0477 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 753320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753320 -3.5161697 -3.5161697 -27.128016 38.482158 -37.26045 -82.605756 -3.5161697 0 753400 -3.5161784 -3.5161784 0.28635691 0.31437873 0.29962043 0.24507156 -3.5161784 0 753500 -3.5161784 -3.5161784 0.0011502005 0.0070910869 -0.010739113 0.007098628 -3.5161784 0 753600 -3.5161784 -3.5161784 -1.7811407e-05 -1.5684219e-05 -2.6046961e-05 -1.170304e-05 -3.5161784 0 753683 -3.5161784 -3.5161784 -6.2498008e-09 -8.436487e-09 -1.6719714e-08 6.4067991e-09 -3.5161784 0 Loop time of 0.805168 on 1 procs for 363 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51616965962 -3.51617844876 -3.51617844876 Force two-norm initial, final = 0.00856884 1.50367e-11 Force max component initial, final = 0.00607787 2.77057e-12 Final line search alpha, max atom move = 0.5 1.38528e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67642 | 0.67642 | 0.67642 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 3.64 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.05 Other | | 0.09895 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 753683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753683 -3.5156897 -3.5156897 33.180904 28.152232 -20.925522 92.316002 -3.5156897 0 753700 -3.5156989 -3.5156989 1.2879208 -1.4429565 4.3387427 0.96797614 -3.5156989 0 753800 -3.5156996 -3.5156996 -0.18124921 -0.16520745 -0.13073978 -0.24780039 -3.5156996 0 753900 -3.5156996 -3.5156996 -0.015496062 -0.0092811818 -0.012022768 -0.025184236 -3.5156996 0 754000 -3.5156996 -3.5156996 -0.0034357961 -0.00094446269 -0.0018648008 -0.0074981248 -3.5156996 0 754080 -3.5156996 -3.5156996 -0.00011296756 -0.00012739937 -0.00029049209 7.8988781e-05 -3.5156996 0 Loop time of 1.04796 on 1 procs for 397 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 = -3.5156897369 -3.51569956878 -3.51569956878 Force two-norm initial, final = 0.00883324 2.62135e-08 Force max component initial, final = 0.00679177 2.13746e-08 Final line search alpha, max atom move = 1 2.13746e-08 Iterations, force evaluations = 397 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8513 | 0.8513 | 0.8513 | 0.0 | 81.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083009 | 0.083009 | 0.083009 | 0.0 | 7.92 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.04 Other | | 0.1131 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 754080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754080 -3.5142976 -3.5142976 93.866414 14.995239 -3.9441021 270.5481 -3.5142976 0 754100 -3.514373 -3.514373 4.9950023 -2.8824068 37.616754 -19.749341 -3.514373 0 754200 -3.5143774 -3.5143774 -0.086330719 -0.059496073 -0.022337085 -0.177159 -3.5143774 0 754300 -3.5143774 -3.5143774 -0.0017029944 -0.0022930738 -0.001541649 -0.0012742604 -3.5143774 0 754400 -3.5143774 -3.5143774 -7.6745629e-06 -9.4469659e-06 -5.4510155e-06 -8.1257073e-06 -3.5143774 0 754436 -3.5143774 -3.5143774 -3.1002358e-08 -3.4272526e-08 9.3000388e-09 -6.8034586e-08 -3.5143774 0 Loop time of 0.924159 on 1 procs for 356 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51429761326 -3.51437738018 -3.51437738018 Force two-norm initial, final = 0.0247697 1.00042e-10 Force max component initial, final = 0.0199063 2.3223e-11 Final line search alpha, max atom move = 0.5 1.16115e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80597 | 0.80597 | 0.80597 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 2.92 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.04 Other | | 0.09071 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 754436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754436 -3.5123053 -3.5123053 139.90128 -1.008335 11.250624 409.46156 -3.5123053 0 754500 -3.5124774 -3.5124774 1.0751169 0.85332568 2.9429715 -0.57094652 -3.5124774 0 754600 -3.5124776 -3.5124776 -0.11932482 -0.072313759 -0.036272774 -0.24938792 -3.5124776 0 754700 -3.5124776 -3.5124776 0.091456367 0.12359242 0.083020049 0.067756634 -3.5124776 0 754800 -3.5124776 -3.5124776 0.016308027 0.019069803 0.0098589981 0.01999528 -3.5124776 0 754900 -3.5124776 -3.5124776 0.00024925234 -0.00012278553 0.00041271519 0.00045782736 -3.5124776 0 755000 -3.5124776 -3.5124776 3.7543897e-06 7.1991182e-06 -3.8290151e-06 7.8930659e-06 -3.5124776 0 755065 -3.5124776 -3.5124776 -7.5760489e-08 -1.4435968e-07 -3.8736293e-08 -4.4185492e-08 -3.5124776 0 Loop time of 1.56423 on 1 procs for 629 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51230534774 -3.51247763231 -3.51247763231 Force two-norm initial, final = 0.0372968 3.28207e-11 Force max component initial, final = 0.030135 1.06298e-11 Final line search alpha, max atom move = 1 1.06298e-11 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3007 | 1.3007 | 1.3007 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063516 | 0.063516 | 0.063516 | 0.0 | 4.06 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.04 Other | | 0.1991 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 755065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755065 -3.5100814 -3.5100814 161.44657 -16.043148 19.409272 480.97359 -3.5100814 0 755100 -3.5103077 -3.5103077 -17.516516 -39.22261 -16.315245 2.9883083 -3.5103077 0 755200 -3.5103123 -3.5103123 -0.020754806 -0.13183306 -0.034718564 0.1042872 -3.5103123 0 755300 -3.5103123 -3.5103123 -0.0011824105 0.00052293 -0.0020763764 -0.0019937853 -3.5103123 0 755400 -3.5103123 -3.5103123 2.9309047e-05 5.459188e-05 6.7520129e-05 -3.4184869e-05 -3.5103123 0 755500 -3.5103123 -3.5103123 3.7407877e-08 9.0815065e-08 1.4290436e-07 -1.2149579e-07 -3.5103123 0 755563 -3.5103123 -3.5103123 -1.4061223e-09 -1.5220876e-09 -7.2593532e-10 -1.9703441e-09 -3.5103123 0 Loop time of 1.03383 on 1 procs for 498 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51008138293 -3.51031233716 -3.51031233716 Force two-norm initial, final = 0.0437731 2.09888e-13 Force max component initial, final = 0.0354119 1.45057e-13 Final line search alpha, max atom move = 1 1.45057e-13 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88064 | 0.88064 | 0.88064 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038981 | 0.038981 | 0.038981 | 0.0 | 3.77 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.1135 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 755563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755563 -3.5078849 -3.5078849 166.0391 -24.435333 23.226626 499.32599 -3.5078849 0 755600 -3.5081232 -3.5081232 6.5320308 1.7784068 4.2714323 13.546253 -3.5081232 0 755700 -3.5081275 -3.5081275 -0.26686774 -0.36593583 -0.015895481 -0.41877191 -3.5081275 0 755800 -3.5081275 -3.5081275 0.00023992851 3.7915973e-05 0.00017239224 0.00050947732 -3.5081275 0 755900 -3.5081275 -3.5081275 -6.2020195e-07 -8.5262459e-07 2.606326e-07 -1.2686139e-06 -3.5081275 0 755953 -3.5081275 -3.5081275 3.1847084e-08 5.4269709e-08 2.2864496e-08 1.8407046e-08 -3.5081275 0 Loop time of 0.897179 on 1 procs for 390 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50788494371 -3.50812754576 -3.50812754576 Force two-norm initial, final = 0.0452738 1.05099e-11 Force max component initial, final = 0.0367799 3.99986e-12 Final line search alpha, max atom move = 1 3.99986e-12 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78414 | 0.78414 | 0.78414 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029705 | 0.029705 | 0.029705 | 0.0 | 3.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.05 Other | | 0.08279 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 755953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755953 -3.5058632 -3.5058632 155.53317 -32.619359 23.171592 476.04726 -3.5058632 0 756000 -3.5060811 -3.5060811 -1.192333 -2.7188824 -11.957063 11.098946 -3.5060811 0 756100 -3.5060821 -3.5060821 -0.21467651 -0.23839277 -0.16176797 -0.24386878 -3.5060821 0 756200 -3.5060821 -3.5060821 -0.0012468485 -0.00064398534 -0.000409573 -0.0026869872 -3.5060821 0 756300 -3.5060821 -3.5060821 -4.5830943e-05 0.00028025792 -0.00011246836 -0.00030528239 -3.5060821 0 756309 -3.5060821 -3.5060821 -4.0182363e-07 -5.3323432e-06 3.8197923e-06 3.0708008e-07 -3.5060821 0 Loop time of 1.44026 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50586318667 -3.50608205504 -3.50608205504 Force two-norm initial, final = 0.0430457 5.79841e-09 Force max component initial, final = 0.0350821 1.16423e-09 Final line search alpha, max atom move = 0.5 5.82117e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048118 | 0.048118 | 0.048118 | 0.0 | 3.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.03 Other | | 0.1695 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 756309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756309 -3.504089 -3.504089 140.12585 -32.511873 21.668506 431.22091 -3.504089 0 756400 -3.5042666 -3.5042666 0.28031472 0.50569791 -0.43087257 0.76611882 -3.5042666 0 756500 -3.5042666 -3.5042666 0.011074203 0.0061908488 0.016041363 0.010990396 -3.5042666 0 756600 -3.5042666 -3.5042666 3.8583987e-05 8.7690517e-05 1.40064e-05 1.4055045e-05 -3.5042666 0 756667 -3.5042666 -3.5042666 6.0646765e-08 2.3178607e-08 9.7114266e-08 6.1647421e-08 -3.5042666 0 Loop time of 1.45252 on 1 procs for 358 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50408895822 -3.50426661127 -3.50426661127 Force two-norm initial, final = 0.038815 4.96001e-11 Force max component initial, final = 0.0317938 9.41288e-12 Final line search alpha, max atom move = 0.5 4.70644e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062918 | 0.062918 | 0.062918 | 0.0 | 4.33 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.03 Other | | 0.1965 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109082 ave 109082 max 109082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109082 Ave neighs/atom = 940.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 756667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756667 -3.5025859 -3.5025859 120.86176 -31.38022 20.48265 373.48285 -3.5025859 0 756700 -3.5027161 -3.5027161 -23.561089 -55.070386 -23.53393 7.9210496 -3.5027161 0 756800 -3.5027188 -3.5027188 0.094289999 0.32348917 0.10025494 -0.14087412 -3.5027188 0 756900 -3.5027188 -3.5027188 0.00024833809 0.00055946203 0.00027601879 -9.0466547e-05 -3.5027188 0 757000 -3.5027188 -3.5027188 1.7195932e-06 1.3472566e-06 -2.8765969e-06 6.6881199e-06 -3.5027188 0 757100 -3.5027188 -3.5027188 -4.3976057e-08 -4.3020298e-07 -2.8515211e-08 3.2679002e-07 -3.5027188 0 757200 -3.5027188 -3.5027188 -1.5038772e-08 -3.0123605e-08 1.0993515e-09 -1.6092063e-08 -3.5027188 0 757231 -3.5027188 -3.5027188 -7.3143162e-10 1.2774544e-09 -4.8649145e-10 -2.9852578e-09 -3.5027188 0 Loop time of 1.91464 on 1 procs for 564 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50258589451 -3.50271882747 -3.50271882747 Force two-norm initial, final = 0.0334863 3.11367e-13 Force max component initial, final = 0.0275488 2.20196e-13 Final line search alpha, max atom move = 1 2.20196e-13 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068006 | 0.068006 | 0.068006 | 0.0 | 3.55 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.03 Other | | 0.2512 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 757231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757231 -3.5013589 -3.5013589 97.634912 -28.258886 15.553831 305.60979 -3.5013589 0 757300 -3.5014496 -3.5014496 -1.7340644 -2.9434848 0.098372991 -2.3570814 -3.5014496 0 757400 -3.5014496 -3.5014496 -0.049236091 -0.062015673 -0.037497809 -0.04819479 -3.5014496 0 757429 -3.5014496 -3.5014496 0.01459349 0.015864227 0.011126438 0.016789804 -3.5014496 0 Loop time of 0.784285 on 1 procs for 198 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50135891932 -3.5014496397 -3.5014496397 Force two-norm initial, final = 0.027396 1.92138e-06 Force max component initial, final = 0.0225512 1.23893e-06 Final line search alpha, max atom move = 1 1.23893e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68457 | 0.68457 | 0.68457 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 4.14 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Other | | 0.06698 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 757429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757429 -3.5004012 -3.5004012 76.372879 -22.414141 12.276178 239.2566 -3.5004012 0 757500 -3.5004574 -3.5004574 0.055906629 0.14902794 0.27254963 -0.25385768 -3.5004574 0 757600 -3.5004574 -3.5004574 0.028198183 0.040345605 0.01367613 0.030572814 -3.5004574 0 757700 -3.5004574 -3.5004574 2.7043833e-07 -8.4054135e-06 -4.8960111e-05 5.817684e-05 -3.5004574 0 757800 -3.5004574 -3.5004574 -1.4774254e-06 -1.4996733e-06 -3.1585772e-06 2.2597426e-07 -3.5004574 0 757900 -3.5004574 -3.5004574 -1.5172828e-08 -2.1294686e-08 -1.3681088e-08 -1.0542712e-08 -3.5004574 0 757947 -3.5004574 -3.5004574 -1.0323172e-08 -6.1561782e-09 -8.4125793e-09 -1.6400757e-08 -3.5004574 0 Loop time of 1.96337 on 1 procs for 518 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50040115112 -3.50045737542 -3.50045737542 Force two-norm initial, final = 0.0214011 1.69955e-12 Force max component initial, final = 0.0176607 1.21062e-12 Final line search alpha, max atom move = 1 1.21062e-12 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 80.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 5.64 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.011946 | 0.011946 | 0.011946 | 0.0 | 0.61 Other | | 0.2569 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 757947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757947 -3.4997079 -3.4997079 53.595071 -19.771462 8.0375054 172.51917 -3.4997079 0 758000 -3.4997376 -3.4997376 -0.95171141 -1.8080125 -0.76115591 -0.28596577 -3.4997376 0 758100 -3.4997376 -3.4997376 -0.018326357 0.0023702312 -0.037726331 -0.019622973 -3.4997376 0 758200 -3.4997376 -3.4997376 -1.213557e-05 -9.5774021e-06 4.6907694e-05 -7.3737003e-05 -3.4997376 0 758292 -3.4997376 -3.4997376 -3.8210664e-07 -1.284217e-06 2.3175064e-07 -9.3853508e-08 -3.4997376 0 Loop time of 1.30802 on 1 procs for 345 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49970792767 -3.49973764881 -3.49973764881 Force two-norm initial, final = 0.0154362 1.02233e-10 Force max component initial, final = 0.0127378 9.48389e-11 Final line search alpha, max atom move = 1 9.48389e-11 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043977 | 0.043977 | 0.043977 | 0.0 | 3.36 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.03 Other | | 0.1154 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 758292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758292 -3.4992723 -3.4992723 34.984256 -11.380701 6.2101187 110.12335 -3.4992723 0 758300 -3.4992822 -3.4992822 0.77554382 6.9502427 1.5276078 -6.151219 -3.4992822 0 758400 -3.4992843 -3.4992843 -0.26687551 -1.3552132 -0.2560864 0.81067301 -3.4992843 0 758500 -3.4992843 -3.4992843 0.096661779 0.11698798 0.14497836 0.028018988 -3.4992843 0 758600 -3.4992843 -3.4992843 -0.015651137 -0.0048468998 -0.0050221024 -0.037084408 -3.4992843 0 758700 -3.4992843 -3.4992843 -3.8569444e-05 -0.00043965258 -0.00041757887 0.00074152311 -3.4992843 0 758800 -3.4992843 -3.4992843 -2.3041636e-05 -1.7234818e-05 -1.7554952e-05 -3.4335137e-05 -3.4992843 0 758900 -3.4992843 -3.4992843 7.6045458e-07 1.5940459e-06 1.5508421e-06 -8.6352428e-07 -3.4992843 0 759000 -3.4992843 -3.4992843 1.811771e-08 2.1926607e-08 2.3790308e-08 8.6362134e-09 -3.4992843 0 759065 -3.4992843 -3.4992843 1.0573461e-08 1.7879673e-08 1.6300154e-08 -2.459446e-09 -3.4992843 0 Loop time of 2.91094 on 1 procs for 773 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 = -3.49927230107 -3.49928432339 -3.49928432339 Force two-norm initial, final = 0.00978833 1.93688e-12 Force max component initial, final = 0.0081324 1.32056e-12 Final line search alpha, max atom move = 1 1.32056e-12 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3595 | 2.3595 | 2.3595 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19023 | 0.19023 | 0.19023 | 0.0 | 6.54 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03 Other | | 0.3601 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 759065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759065 -3.4990912 -3.4990912 15.46569 -2.0846644 2.4275624 46.054173 -3.4990912 0 759100 -3.4990933 -3.4990933 -3.5553305 -2.8904199 -4.0902586 -3.685313 -3.4990933 0 759200 -3.4990934 -3.4990934 -0.021283378 -0.10620519 -0.056057423 0.098412481 -3.4990934 0 759300 -3.4990934 -3.4990934 0.00088141163 0.00045716911 0.00044539291 0.0017416729 -3.4990934 0 759400 -3.4990934 -3.4990934 2.1554921e-06 3.8940948e-06 7.2106947e-06 -4.6383132e-06 -3.4990934 0 759500 -3.4990934 -3.4990934 -9.2676917e-08 -3.9976581e-08 -1.3018135e-07 -1.0787282e-07 -3.4990934 0 759506 -3.4990934 -3.4990934 -4.3077514e-08 -6.0264872e-09 -5.346093e-08 -6.9745124e-08 -3.4990934 0 Loop time of 1.665 on 1 procs for 441 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4990912128 -3.49909337346 -3.49909337346 Force two-norm initial, final = 0.00408565 7.07675e-12 Force max component initial, final = 0.00340144 5.1512e-12 Final line search alpha, max atom move = 1 5.1512e-12 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 2.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.03 Other | | 0.1807 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 759506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759506 -3.499162 -3.499162 -5.7623841 0.97554493 -1.1783913 -17.084306 -3.499162 0 759600 -3.4991623 -3.4991623 0.039518114 0.02091958 0.067223142 0.030411621 -3.4991623 0 759700 -3.4991623 -3.4991623 0.00083807462 0.0013869196 0.00024106465 0.00088623962 -3.4991623 0 759800 -3.4991623 -3.4991623 -8.2020856e-06 1.9853507e-05 -8.9457315e-05 4.4997551e-05 -3.4991623 0 759861 -3.4991623 -3.4991623 3.2614363e-09 6.1045804e-07 5.1740568e-08 -6.524143e-07 -3.4991623 0 Loop time of 1.32694 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49916199962 -3.49916227406 -3.49916227406 Force two-norm initial, final = 0.00148799 1.41676e-10 Force max component initial, final = 0.00126187 4.81882e-11 Final line search alpha, max atom move = 0.5 2.40941e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 2.13 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.03 Other | | 0.169 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108938 ave 108938 max 108938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108938 Ave neighs/atom = 939.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 759861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759861 -3.4994864 -3.4994864 -23.066271 8.6743583 -2.9192615 -74.953909 -3.4994864 0 759900 -3.4994924 -3.4994924 -0.37535101 1.497934 -0.89972936 -1.7242577 -3.4994924 0 760000 -3.4994924 -3.4994924 -0.00049420466 0.0029548201 -0.0021011214 -0.0023363127 -3.4994924 0 760100 -3.4994924 -3.4994924 1.0471758e-05 4.0494856e-05 -3.0575107e-06 -6.0220697e-06 -3.4994924 0 760200 -3.4994924 -3.4994924 4.7165142e-09 6.4348843e-09 3.8382977e-09 3.8763607e-09 -3.4994924 0 760226 -3.4994924 -3.4994924 -2.5560385e-09 -1.7770682e-09 -1.3367777e-09 -4.5542696e-09 -3.4994924 0 Loop time of 1.37222 on 1 procs for 365 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 = -3.49948643616 -3.49949244988 -3.49949244988 Force two-norm initial, final = 0.00669293 4.75689e-13 Force max component initial, final = 0.00553608 3.36378e-13 Final line search alpha, max atom move = 1 3.36378e-13 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 3.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.03 Other | | 0.1749 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 760226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760226 -3.5000658 -3.5000658 -41.854938 14.526016 -6.6366415 -133.45419 -3.5000658 0 760300 -3.5000851 -3.5000851 -0.34567063 -0.19910397 -0.49770161 -0.3402063 -3.5000851 0 760400 -3.5000851 -3.5000851 1.2906257e-05 0.00308877 -0.0037169581 0.00066690688 -3.5000851 0 760500 -3.5000851 -3.5000851 5.9302972e-05 0.00010543964 8.7266769e-06 6.3742597e-05 -3.5000851 0 760566 -3.5000851 -3.5000851 -2.2936618e-07 9.1731542e-08 4.263306e-07 -1.2061607e-06 -3.5000851 0 Loop time of 1.26035 on 1 procs for 340 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50006577794 -3.5000851176 -3.5000851176 Force two-norm initial, final = 0.0119056 1.55736e-10 Force max component initial, final = 0.00985605 8.90792e-11 Final line search alpha, max atom move = 1 8.90792e-11 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98357 | 0.98357 | 0.98357 | 0.0 | 78.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096474 | 0.096474 | 0.096474 | 0.0 | 7.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.03 Other | | 0.1798 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 760566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760566 -3.5009063 -3.5009063 -60.331098 18.142763 -9.151626 -189.98443 -3.5009063 0 760600 -3.5009458 -3.5009458 -5.1618178 -4.1930221 -7.1579154 -4.134516 -3.5009458 0 760700 -3.5009463 -3.5009463 -0.039996231 -0.01327105 -0.091599117 -0.015118525 -3.5009463 0 760800 -3.5009463 -3.5009463 -7.8778752e-05 -0.00018441526 -0.00015132851 9.9407513e-05 -3.5009463 0 760900 -3.5009463 -3.5009463 -3.7362652e-06 -3.42283e-06 -3.5829016e-06 -4.203064e-06 -3.5009463 0 760935 -3.5009463 -3.5009463 -4.0519023e-09 -2.1464787e-09 -2.1309404e-09 -7.8782877e-09 -3.5009463 0 Loop time of 1.41977 on 1 procs for 369 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50090630192 -3.50094631789 -3.50094631789 Force two-norm initial, final = 0.0169517 2.23815e-11 Force max component initial, final = 0.0140288 4.46608e-12 Final line search alpha, max atom move = 0.5 2.23304e-12 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1872 | 1.1872 | 1.1872 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072992 | 0.072992 | 0.072992 | 0.0 | 5.14 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.03 Other | | 0.159 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 760935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760935 -3.5020146 -3.5020146 -78.052236 22.543802 -12.222068 -244.47844 -3.5020146 0 761000 -3.5020823 -3.5020823 0.32335598 0.98721363 0.50394892 -0.52109462 -3.5020823 0 761100 -3.5020823 -3.5020823 -0.042964838 -0.018585512 -0.016995275 -0.093313727 -3.5020823 0 761200 -3.5020823 -3.5020823 -0.0017971778 -0.0013157929 -0.00091589519 -0.0031598453 -3.5020823 0 761291 -3.5020823 -3.5020823 -3.7190063e-07 7.3859591e-06 -8.8326253e-06 3.3096429e-07 -3.5020823 0 Loop time of 1.29185 on 1 procs for 356 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50201462437 -3.502082325 -3.502082325 Force two-norm initial, final = 0.0218453 8.1636e-09 Force max component initial, final = 0.0180486 1.96815e-09 Final line search alpha, max atom move = 0.5 9.84077e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049603 | 0.049603 | 0.049603 | 0.0 | 3.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.03 Other | | 0.1691 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 761291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761291 -3.503395 -3.503395 -96.325828 25.014083 -16.178529 -297.81304 -3.503395 0 761300 -3.5034792 -3.5034792 37.041879 37.778555 56.830681 16.516401 -3.5034792 0 761400 -3.5034968 -3.5034968 2.4317429 4.1924745 0.10899698 2.9937572 -3.5034968 0 761500 -3.503497 -3.503497 0.11344798 0.24291685 -0.064727245 0.16215433 -3.503497 0 761600 -3.503497 -3.503497 0.025964826 0.015003501 -0.014314208 0.077205185 -3.503497 0 761700 -3.503497 -3.503497 0.00038440086 -0.00026310814 -0.00027858457 0.0016948953 -3.503497 0 761753 -3.503497 -3.503497 -0.00032672055 0.00023485557 2.3442558e-05 -0.0012384598 -3.503497 0 Loop time of 1.75419 on 1 procs for 462 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5033950088 -3.50349697231 -3.50349697231 Force two-norm initial, final = 0.0266141 9.69068e-08 Force max component initial, final = 0.0219795 9.14028e-08 Final line search alpha, max atom move = 1 9.14028e-08 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4288 | 1.4288 | 1.4288 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049452 | 0.049452 | 0.049452 | 0.0 | 2.82 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.03 Other | | 0.2752 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 761753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761753 -3.5050465 -3.5050465 -113.14385 26.339294 -18.590782 -347.18006 -3.5050465 0 761800 -3.5051846 -3.5051846 -0.98671875 -0.834397 9.901351 -12.02711 -3.5051846 0 761900 -3.5051869 -3.5051869 0.045159314 -0.27413209 -0.11792697 0.52753701 -3.5051869 0 762000 -3.5051869 -3.5051869 -0.047441269 -0.052975642 -0.062134068 -0.027214096 -3.5051869 0 762100 -3.5051869 -3.5051869 -0.012580324 -0.0035768785 -0.0091963868 -0.024967705 -3.5051869 0 762200 -3.5051869 -3.5051869 2.4870343e-05 2.7060012e-05 2.9866887e-05 1.7684128e-05 -3.5051869 0 762215 -3.5051869 -3.5051869 -2.5042197e-07 1.0703542e-05 -3.5866178e-06 -7.8681903e-06 -3.5051869 0 Loop time of 1.84474 on 1 procs for 462 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50504654059 -3.5051868869 -3.5051868869 Force two-norm initial, final = 0.0310349 1.1268e-09 Force max component initial, final = 0.0256137 7.89287e-10 Final line search alpha, max atom move = 1 7.89287e-10 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 80.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050769 | 0.050769 | 0.050769 | 0.0 | 2.75 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.03 Other | | 0.2996 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 762215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762215 -3.5069489 -3.5069489 -125.83075 25.363548 -20.031319 -382.82448 -3.5069489 0 762300 -3.5071267 -3.5071267 0.66269065 0.87415234 0.8942271 0.21969252 -3.5071267 0 762400 -3.5071267 -3.5071267 -0.055874636 -0.073787239 -0.053116424 -0.040720244 -3.5071267 0 762500 -3.5071267 -3.5071267 0.00082757912 0.00047618768 0.0011188684 0.00088768128 -3.5071267 0 762527 -3.5071267 -3.5071267 1.1507991e-05 3.4843236e-05 0.00013183282 -0.00013215209 -3.5071267 0 Loop time of 0.770712 on 1 procs for 312 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 = -3.50694887154 -3.50712673191 -3.50712673191 Force two-norm initial, final = 0.0344115 1.56349e-08 Force max component initial, final = 0.0282316 9.74591e-09 Final line search alpha, max atom move = 1 9.74591e-09 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62994 | 0.62994 | 0.62994 | 0.0 | 81.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03428 | 0.03428 | 0.03428 | 0.0 | 4.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.05 Other | | 0.106 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 762527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762527 -3.5090508 -3.5090508 -134.10371 23.46107 -19.401232 -406.37098 -3.5090508 0 762600 -3.5092548 -3.5092548 -0.78525615 4.130153 0.75814949 -7.2440709 -3.5092548 0 762700 -3.5092558 -3.5092558 -0.41961148 0.71853731 -1.2229935 -0.75437822 -3.5092558 0 762800 -3.5092558 -3.5092558 -0.14620957 -0.17191032 -0.10232061 -0.16439777 -3.5092558 0 762894 -3.5092558 -3.5092558 -0.002529285 -0.0027869551 -0.0029083374 -0.0018925626 -3.5092558 0 Loop time of 1.20694 on 1 procs for 367 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50905078516 -3.50925579943 -3.50925579943 Force two-norm initial, final = 0.036691 1.04794e-06 Force max component initial, final = 0.0299542 2.14288e-07 Final line search alpha, max atom move = 0.5 1.07144e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041387 | 0.041387 | 0.041387 | 0.0 | 3.43 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.018522 | 0.018522 | 0.018522 | 0.0 | 1.53 Other | | 0.1318 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 762894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762894 -3.5112397 -3.5112397 -137.41582 15.634583 -17.109838 -410.77221 -3.5112397 0 762900 -3.5113809 -3.5113809 49.622918 205.59055 95.942622 -152.66442 -3.5113809 0 763000 -3.5114522 -3.5114522 -1.1935135 -3.6609016 0.57290305 -0.4925421 -3.5114522 0 763100 -3.5114523 -3.5114523 0.6320329 0.49097427 0.63334334 0.77178108 -3.5114523 0 763200 -3.5114523 -3.5114523 -0.0037447664 0.0031044877 -0.0023316672 -0.01200712 -3.5114523 0 763255 -3.5114523 -3.5114523 -7.5753053e-07 -1.9319112e-06 -3.0775342e-05 3.0434662e-05 -3.5114523 0 Loop time of 0.93066 on 1 procs for 361 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51123969622 -3.51145230846 -3.51145230846 Force two-norm initial, final = 0.0371611 7.5418e-08 Force max component initial, final = 0.0302641 2.21922e-08 Final line search alpha, max atom move = 0.5 1.10961e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76421 | 0.76421 | 0.76421 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066637 | 0.066637 | 0.066637 | 0.0 | 7.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.0992 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 763255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763255 -3.5133287 -3.5133287 -126.56833 7.4770809 -10.0483 -377.13376 -3.5133287 0 763300 -3.5135097 -3.5135097 0.85101704 4.0768937 -7.6330277 6.1091851 -3.5135097 0 763400 -3.5135105 -3.5135105 0.89715109 1.6209171 0.38001212 0.690524 -3.5135105 0 763500 -3.5135105 -3.5135105 0.043830665 0.13498957 0.047425968 -0.05092354 -3.5135105 0 763600 -3.5135105 -3.5135105 -0.011398462 -0.016714569 -0.0069187548 -0.010562062 -3.5135105 0 763700 -3.5135105 -3.5135105 0.00012033406 6.5678087e-05 -0.00011333415 0.00040865823 -3.5135105 0 763800 -3.5135105 -3.5135105 2.8674742e-06 8.979705e-07 2.4275034e-06 5.2769486e-06 -3.5135105 0 763867 -3.5135105 -3.5135105 -5.2726561e-08 -1.2842912e-07 6.3362952e-08 -9.311352e-08 -3.5135105 0 Loop time of 1.40476 on 1 procs for 612 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51332865487 -3.51351046658 -3.51351046658 Force two-norm initial, final = 0.0342924 1.80378e-11 Force max component initial, final = 0.0277725 9.45242e-12 Final line search alpha, max atom move = 1 9.45242e-12 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 3.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.1697 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 763867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763867 -3.5150299 -3.5150299 -102.74871 -5.8391115 -2.6973451 -299.70969 -3.5150299 0 763900 -3.5151402 -3.5151402 -4.2950487 -6.0509399 -4.9312992 -1.902907 -3.5151402 0 764000 -3.5151435 -3.5151435 0.080177445 0.055202819 0.091007292 0.094322225 -3.5151435 0 764100 -3.5151435 -3.5151435 8.4890761e-05 0.00055014847 -0.00014655925 -0.00014891694 -3.5151435 0 764163 -3.5151435 -3.5151435 1.5086027e-05 1.0999228e-05 1.9235122e-05 1.502373e-05 -3.5151435 0 Loop time of 1.21319 on 1 procs for 296 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5150298727 -3.51514349615 -3.51514349615 Force two-norm initial, final = 0.0273212 1.99299e-09 Force max component initial, final = 0.0220615 1.41547e-09 Final line search alpha, max atom move = 1 1.41547e-09 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 3.53 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.03 Other | | 0.1336 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 764163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764163 -3.5160101 -3.5160101 -58.8005 -20.341324 11.656637 -167.71681 -3.5160101 0 764200 -3.5160441 -3.5160441 13.102033 3.9211584 18.371064 17.013876 -3.5160441 0 764300 -3.5160448 -3.5160448 -0.0072825562 -0.17238495 -0.036149484 0.18668676 -3.5160448 0 764400 -3.5160448 -3.5160448 -0.010520855 -0.035967788 0.0079262603 -0.003521036 -3.5160448 0 764500 -3.5160448 -3.5160448 7.1088725e-05 1.0632386e-05 0.00011632869 8.6305102e-05 -3.5160448 0 764600 -3.5160448 -3.5160448 -5.3842793e-06 -1.1442347e-05 -3.7795861e-06 -9.3090451e-07 -3.5160448 0 764700 -3.5160448 -3.5160448 -4.7190236e-07 3.4120926e-07 -1.0164596e-06 -7.4045675e-07 -3.5160448 0 764800 -3.5160448 -3.5160448 7.4893207e-09 1.9132764e-08 -6.0751557e-10 3.942714e-09 -3.5160448 0 764826 -3.5160448 -3.5160448 -1.5778898e-08 -1.9529877e-08 -3.1214424e-08 3.4076076e-09 -3.5160448 0 Loop time of 2.3405 on 1 procs for 663 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51601014907 -3.5160448378 -3.5160448378 Force two-norm initial, final = 0.0154296 2.86069e-12 Force max component initial, final = 0.0123416 2.2965e-12 Final line search alpha, max atom move = 1 2.2965e-12 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 80.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082149 | 0.082149 | 0.082149 | 0.0 | 3.51 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.03 Other | | 0.3632 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 764826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764826 -3.5160369 -3.5160369 -0.83247058 -34.102809 29.090549 2.5148482 -3.5160369 0 764900 -3.5160371 -3.5160371 -0.0023253897 -0.015256855 0.014015809 -0.0057351234 -3.5160371 0 765000 -3.5160371 -3.5160371 -6.8390316e-07 9.0961766e-07 -4.655612e-07 -2.4957659e-06 -3.5160371 0 765088 -3.5160371 -3.5160371 2.3818887e-11 5.0767997e-10 -2.0619975e-10 -2.3002356e-10 -3.5160371 0 Loop time of 0.660069 on 1 procs for 262 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51603690923 -3.51603706819 -3.51603706819 Force two-norm initial, final = 0.00330619 7.46961e-14 Force max component initial, final = 0.00250904 3.7354e-14 Final line search alpha, max atom move = 1 3.7354e-14 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51756 | 0.51756 | 0.51756 | 0.0 | 78.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023415 | 0.023415 | 0.023415 | 0.0 | 3.55 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.1187 | | | 17.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 765088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765088 -3.51515 -3.51515 55.879397 -47.540641 44.290861 170.88797 -3.51515 0 765100 -3.5151796 -3.5151796 0.47190066 4.6332581 -6.89933 3.6817739 -3.5151796 0 765200 -3.5151839 -3.5151839 -0.024205017 -0.17745627 -0.13284902 0.23769024 -3.5151839 0 765300 -3.5151839 -3.5151839 0.00016070836 0.0037927667 0.0025696359 -0.0058802775 -3.5151839 0 765400 -3.5151839 -3.5151839 -4.2055782e-05 -0.00013831705 -0.00010342162 0.00011557133 -3.5151839 0 765421 -3.5151839 -3.5151839 -9.9584387e-05 -0.00020856228 -0.00025446886 0.00016427798 -3.5151839 0 Loop time of 0.907728 on 1 procs for 333 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51515003272 -3.51518388449 -3.51518388449 Force two-norm initial, final = 0.0164183 2.80253e-08 Force max component initial, final = 0.0125727 1.87232e-08 Final line search alpha, max atom move = 1 1.87232e-08 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77824 | 0.77824 | 0.77824 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035884 | 0.035884 | 0.035884 | 0.0 | 3.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.04 Other | | 0.09309 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 765421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765421 -3.5136393 -3.5136393 102.19212 -49.651956 53.667648 302.56066 -3.5136393 0 765500 -3.5137385 -3.5137385 -3.8437398 -2.9668882 -4.3664537 -4.1978775 -3.5137385 0 765600 -3.5137385 -3.5137385 0.098178444 0.14082676 0.034328958 0.11937961 -3.5137385 0 765700 -3.5137385 -3.5137385 -0.00068010947 0.00033779147 -0.0011408147 -0.0012373052 -3.5137385 0 765776 -3.5137385 -3.5137385 -1.1516025e-06 6.993044e-07 -1.3043662e-05 8.8895499e-06 -3.5137385 0 Loop time of 1.47435 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51363929191 -3.5137385009 -3.5137385009 Force two-norm initial, final = 0.0281743 3.46061e-09 Force max component initial, final = 0.0222638 9.6e-10 Final line search alpha, max atom move = 0.5 4.8e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 81.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031256 | 0.031256 | 0.031256 | 0.0 | 2.12 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.03 Other | | 0.2415 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 765776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765776 -3.5118622 -3.5118622 125.23015 -54.659023 57.92494 372.42453 -3.5118622 0 765800 -3.5119994 -3.5119994 5.5313468 3.636837 17.691119 -4.7339158 -3.5119994 0 765900 -3.5120063 -3.5120063 0.57754488 0.97568977 -0.022201267 0.77914612 -3.5120063 0 766000 -3.5120063 -3.5120063 0.0047783788 0.0042796044 0.0036992223 0.0063563097 -3.5120063 0 766100 -3.5120063 -3.5120063 0.00027675588 0.0002543699 0.00033673927 0.00023915847 -3.5120063 0 766200 -3.5120063 -3.5120063 9.3468345e-08 1.1835569e-08 -4.8861774e-08 3.1743124e-07 -3.5120063 0 766228 -3.5120063 -3.5120063 -2.2812806e-09 -3.0468964e-09 1.4950469e-09 -5.2919923e-09 -3.5120063 0 Loop time of 1.90451 on 1 procs for 452 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51186224527 -3.51200629826 -3.51200629826 Force two-norm initial, final = 0.034451 1.19492e-12 Force max component initial, final = 0.0274125 3.89494e-13 Final line search alpha, max atom move = 0.5 1.94747e-13 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 81.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055649 | 0.055649 | 0.055649 | 0.0 | 2.92 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.03 Other | | 0.2976 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 766228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766228 -3.5132177 -3.5132177 -84.07491 -17.341275 7.5837786 -242.46723 -3.5132177 0 766300 -3.5132887 -3.5132887 -0.084831317 -0.14105494 0.57828473 -0.69172375 -3.5132887 0 766400 -3.5132887 -3.5132887 -0.00039831506 0.00033768681 -0.0052644784 0.0037318464 -3.5132887 0 766500 -3.5132887 -3.5132887 -9.7373448e-06 -4.2338895e-05 9.5615989e-06 3.5652621e-06 -3.5132887 0 766589 -3.5132887 -3.5132887 1.6499452e-08 2.1957198e-08 2.2702332e-09 2.5270924e-08 -3.5132887 0 Loop time of 1.42138 on 1 procs for 361 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51321768177 -3.51328873978 -3.51328873978 Force two-norm initial, final = 0.0220557 7.90503e-11 Force max component initial, final = 0.0178533 1.91519e-11 Final line search alpha, max atom move = 0.5 9.57597e-12 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078168 | 0.078168 | 0.078168 | 0.0 | 5.50 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.03 Other | | 0.1871 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 766589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766589 -3.5114526 -3.5114526 124.0543 -58.551621 64.781369 365.93317 -3.5114526 0 766600 -3.5115732 -3.5115732 -21.70268 -17.593829 23.905464 -71.419676 -3.5115732 0 766700 -3.5115907 -3.5115907 -2.0430601 -3.5182216 -1.9046154 -0.70634349 -3.5115907 0 766800 -3.5115908 -3.5115908 -0.17141166 -0.15416444 -0.27275251 -0.08731803 -3.5115908 0 766900 -3.5115908 -3.5115908 -0.025670511 -0.029418081 -0.028419114 -0.019174338 -3.5115908 0 766951 -3.5115908 -3.5115908 -6.6962107e-05 0.00084380029 -0.00018618409 -0.00085850253 -3.5115908 0 Loop time of 1.33612 on 1 procs for 362 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51145255073 -3.51159082373 -3.51159082373 Force two-norm initial, final = 0.0339324 3.89514e-07 Force max component initial, final = 0.026937 8.51302e-08 Final line search alpha, max atom move = 0.5 4.25651e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044626 | 0.044626 | 0.044626 | 0.0 | 3.34 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.03 Other | | 0.1478 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 766951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766951 -3.5098363 -3.5098363 122.26112 -51.346991 57.445816 360.68452 -3.5098363 0 767000 -3.5099654 -3.5099654 -14.076561 -25.545764 -17.703467 1.0195469 -3.5099654 0 767100 -3.509966 -3.509966 0.021499085 0.21248687 0.1019221 -0.24991171 -3.509966 0 767200 -3.509966 -3.509966 -0.020668533 -0.0064499562 0.03307427 -0.088629914 -3.509966 0 767300 -3.509966 -3.509966 -0.039382755 0.0015026696 -0.034355229 -0.085295705 -3.509966 0 767400 -3.509966 -3.509966 0.00072179871 0.0025302344 0.00070793641 -0.0010727747 -3.509966 0 767500 -3.509966 -3.509966 -8.6613614e-05 -2.1442096e-05 -0.00010146192 -0.00013693682 -3.509966 0 767600 -3.509966 -3.509966 -4.0936719e-08 -1.724325e-07 -5.0839431e-07 5.5801665e-07 -3.509966 0 767700 -3.509966 -3.509966 1.7913769e-09 1.4802468e-09 4.7387707e-09 -8.4488677e-10 -3.509966 0 767724 -3.509966 -3.509966 -1.8336699e-09 -2.7923303e-09 -2.1630156e-09 -5.4566389e-10 -3.509966 0 Loop time of 2.87467 on 1 procs for 773 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5098362587 -3.50996596366 -3.50996596366 Force two-norm initial, final = 0.0330723 2.70418e-13 Force max component initial, final = 0.02656 2.05715e-13 Final line search alpha, max atom move = 1 2.05715e-13 Iterations, force evaluations = 773 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3747 | 2.3747 | 2.3747 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 4.96 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.03 Other | | 0.3562 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 767724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767724 -3.5084231 -3.5084231 106.67602 -46.134188 48.68618 317.47607 -3.5084231 0 767800 -3.5085254 -3.5085254 0.95054139 0.50835012 1.2408817 1.1023924 -3.5085254 0 767900 -3.5085255 -3.5085255 0.012972498 -0.05348232 -0.035315224 0.12771504 -3.5085255 0 768000 -3.5085255 -3.5085255 0.0032962046 -0.0040364028 -0.0047560509 0.018681067 -3.5085255 0 768100 -3.5085255 -3.5085255 -0.0013075487 -0.0042449179 0.0034051684 -0.0030828967 -3.5085255 0 768200 -3.5085255 -3.5085255 -1.8799209e-05 2.8546872e-05 -5.0033699e-05 -3.4910801e-05 -3.5085255 0 768300 -3.5085255 -3.5085255 -3.320231e-07 -1.7033711e-07 -5.3891698e-07 -2.8681522e-07 -3.5085255 0 768372 -3.5085255 -3.5085255 -2.0355706e-08 -1.0124316e-07 3.4760122e-08 5.4159249e-09 -3.5085255 0 Loop time of 2.37685 on 1 procs for 648 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 = -3.50842313305 -3.50852545242 -3.50852545242 Force two-norm initial, final = 0.0291504 8.04942e-12 Force max component initial, final = 0.0233866 7.46093e-12 Final line search alpha, max atom move = 1 7.46093e-12 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0085 | 2.0085 | 2.0085 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098526 | 0.098526 | 0.098526 | 0.0 | 4.15 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.03 Other | | 0.2689 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 768372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768372 -3.5072575 -3.5072575 89.749756 -35.43397 39.305812 265.37743 -3.5072575 0 768400 -3.507327 -3.507327 33.689221 10.54383 45.772266 44.751567 -3.507327 0 768500 -3.5073291 -3.5073291 -0.031717408 -0.21180644 0.098561584 0.018092633 -3.5073291 0 768600 -3.5073291 -3.5073291 -0.0002325396 -0.00098624816 -0.00050609431 0.00079472366 -3.5073291 0 768660 -3.5073291 -3.5073291 1.6049914e-07 1.6229488e-06 -1.8996976e-07 -9.5148166e-07 -3.5073291 0 Loop time of 1.06408 on 1 procs for 288 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50725750128 -3.50732907282 -3.50732907282 Force two-norm initial, final = 0.0242548 3.82798e-10 Force max component initial, final = 0.019555 1.1963e-10 Final line search alpha, max atom move = 0.5 5.98151e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87766 | 0.87766 | 0.87766 | 0.0 | 82.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038899 | 0.038899 | 0.038899 | 0.0 | 3.66 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.03 Other | | 0.1471 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 768660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768660 -3.506361 -3.506361 68.227864 -29.106175 29.166731 204.62303 -3.506361 0 768700 -3.5064035 -3.5064035 2.2623089 -5.0224797 5.9392491 5.8701572 -3.5064035 0 768800 -3.5064039 -3.5064039 0.057185348 0.047712134 0.063494308 0.060349603 -3.5064039 0 768900 -3.5064039 -3.5064039 2.2401904e-05 2.900242e-06 0.00061775647 -0.000553451 -3.5064039 0 769000 -3.5064039 -3.5064039 -3.8172979e-06 -1.9782285e-06 -6.7538303e-06 -2.7198349e-06 -3.5064039 0 769015 -3.5064039 -3.5064039 -8.1843821e-09 -2.2196638e-07 6.398776e-09 1.9101445e-07 -3.5064039 0 Loop time of 1.27604 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50636097399 -3.50640394855 -3.50640394855 Force two-norm initial, final = 0.0186755 1.14588e-10 Force max component initial, final = 0.0150824 2.52973e-11 Final line search alpha, max atom move = 0.5 1.26486e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073461 | 0.073461 | 0.073461 | 0.0 | 5.76 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.03 Other | | 0.1207 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 769015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769015 -3.5057418 -3.5057418 47.025963 -21.653832 20.267291 142.46443 -3.5057418 0 769100 -3.5057627 -3.5057627 0.067336945 0.30772247 -0.76797263 0.66226099 -3.5057627 0 769200 -3.5057627 -3.5057627 0.0012699616 0.0033425309 0.0006856723 -0.0002183183 -3.5057627 0 769300 -3.5057627 -3.5057627 -3.3432714e-05 -3.102538e-05 -7.051686e-05 1.2440994e-06 -3.5057627 0 769373 -3.5057627 -3.5057627 -3.9836197e-07 -3.8956824e-07 -3.6824561e-07 -4.3727207e-07 -3.5057627 0 Loop time of 1.39037 on 1 procs for 358 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50574182962 -3.50576267189 -3.50576267189 Force two-norm initial, final = 0.012963 2.02977e-10 Force max component initial, final = 0.010503 4.58956e-11 Final line search alpha, max atom move = 0.5 2.29478e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 3.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.03 Other | | 0.1617 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 769373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769373 -3.5054036 -3.5054036 26.116744 -8.9930623 10.451391 76.891904 -3.5054036 0 769400 -3.5054098 -3.5054098 -2.0423349 -4.6963932 7.6873898 -9.1180013 -3.5054098 0 769500 -3.5054099 -3.5054099 -0.0029154396 -0.0081750003 -0.0078971937 0.0073258752 -3.5054099 0 769600 -3.5054099 -3.5054099 -6.5899559e-05 7.305874e-05 -9.5948485e-05 -0.00017480893 -3.5054099 0 769700 -3.5054099 -3.5054099 -2.9630358e-08 -3.4140174e-08 -3.2110284e-08 -2.2640614e-08 -3.5054099 0 769739 -3.5054099 -3.5054099 5.0081545e-10 2.5939265e-09 -3.7336572e-09 2.642177e-09 -3.5054099 0 Loop time of 1.36544 on 1 procs for 366 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50540361146 -3.50540994058 -3.50540994058 Force two-norm initial, final = 0.00700296 1.22463e-12 Force max component initial, final = 0.00566964 3.36046e-13 Final line search alpha, max atom move = 0.5 1.68023e-13 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 4.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.03 Other | | 0.1461 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 769739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769739 -3.5053453 -3.5053453 4.3952775 -3.1224712 1.9260584 14.382245 -3.5053453 0 769800 -3.5053455 -3.5053455 0.046279351 0.019330723 0.092718608 0.026788724 -3.5053455 0 769833 -3.5053455 -3.5053455 0.00021502725 -0.00038044652 0.001537465 -0.00051193676 -3.5053455 0 Loop time of 0.348536 on 1 procs for 94 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5053452583 -3.5053454828 -3.5053454828 Force two-norm initial, final = 0.00132314 2.46502e-07 Force max component initial, final = 0.00106057 1.13377e-07 Final line search alpha, max atom move = 0.5 5.66883e-08 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24551 | 0.24551 | 0.24551 | 0.0 | 70.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 11.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Other | | 0.06409 | | | 18.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 769833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769833 -3.5055672 -3.5055672 -16.449007 6.3190111 -6.829862 -48.83617 -3.5055672 0 769900 -3.5055696 -3.5055696 -0.0082036067 -0.047925723 0.086605268 -0.063290365 -3.5055696 0 770000 -3.5055696 -3.5055696 -8.7390343e-05 -0.0005888627 -0.00059441377 0.00092110544 -3.5055696 0 770100 -3.5055696 -3.5055696 9.7370805e-08 1.4920996e-05 -1.4308303e-05 -3.2058134e-07 -3.5055696 0 770111 -3.5055696 -3.5055696 4.4989952e-06 1.3350791e-05 -4.7340089e-06 4.8802041e-06 -3.5055696 0 Loop time of 1.03077 on 1 procs for 278 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50556716183 -3.50556962788 -3.50556962788 Force two-norm initial, final = 0.0043857 1.20124e-09 Force max component initial, final = 0.00360131 9.84462e-10 Final line search alpha, max atom move = 1 9.84462e-10 Iterations, force evaluations = 278 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85862 | 0.85862 | 0.85862 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09304 | 0.09304 | 0.09304 | 0.0 | 9.03 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.03 Other | | 0.07869 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 770111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770111 -3.5060686 -3.5060686 -34.326721 17.809239 -14.596919 -106.19248 -3.5060686 0 770200 -3.5060812 -3.5060812 0.60015469 0.542766 0.77316719 0.48453089 -3.5060812 0 770300 -3.5060812 -3.5060812 -0.00030543382 -0.00020414553 -0.00058122949 -0.00013092643 -3.5060812 0 770385 -3.5060812 -3.5060812 -2.8049795e-06 -7.7262761e-07 3.1969871e-06 -1.0839298e-05 -3.5060812 0 Loop time of 1.0281 on 1 procs for 274 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50606864231 -3.50608116715 -3.50608116715 Force two-norm initial, final = 0.00968514 8.61462e-10 Force max component initial, final = 0.00783048 7.99281e-10 Final line search alpha, max atom move = 1 7.99281e-10 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89433 | 0.89433 | 0.89433 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 2.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.03 Other | | 0.1121 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 770385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770385 -3.5068477 -3.5068477 -54.436233 22.812921 -22.683953 -163.43767 -3.5068477 0 770400 -3.5068753 -3.5068753 -22.787858 -19.694624 -10.982475 -37.686476 -3.5068753 0 770500 -3.5068778 -3.5068778 0.25269898 0.084752001 -0.28806159 0.96140652 -3.5068778 0 770600 -3.5068778 -3.5068778 0.0070687977 0.0085475033 0.013497005 -0.0008381155 -3.5068778 0 770700 -3.5068778 -3.5068778 -1.482753e-05 0.00015390398 -7.1963238e-05 -0.00012642333 -3.5068778 0 770758 -3.5068778 -3.5068778 7.0777379e-07 2.812868e-06 -5.9599811e-07 -9.3548515e-08 -3.5068778 0 Loop time of 1.3888 on 1 procs for 373 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50684765575 -3.50687782744 -3.50687782744 Force two-norm initial, final = 0.0148674 2.25168e-09 Force max component initial, final = 0.0120502 4.79369e-10 Final line search alpha, max atom move = 0.5 2.39685e-10 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053225 | 0.053225 | 0.053225 | 0.0 | 3.83 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.03 Other | | 0.124 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 770758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770758 -3.5078995 -3.5078995 -71.801444 29.334353 -29.829384 -214.9093 -3.5078995 0 770800 -3.5079529 -3.5079529 -1.1226615 4.7812401 -1.68114 -6.4680845 -3.5079529 0 770900 -3.5079532 -3.5079532 0.044249519 0.0440519 -0.032043582 0.12074024 -3.5079532 0 770962 -3.5079532 -3.5079532 -0.00058045392 -0.00048575844 -0.00039429003 -0.0008613133 -3.5079532 0 Loop time of 0.827497 on 1 procs for 204 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50789950999 -3.50795321752 -3.50795321752 Force two-norm initial, final = 0.0196057 1.43982e-07 Force max component initial, final = 0.0158423 6.34936e-08 Final line search alpha, max atom move = 1 6.34936e-08 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68228 | 0.68228 | 0.68228 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 4.45 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Other | | 0.108 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 770962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770962 -3.5092075 -3.5092075 -87.572306 36.520247 -37.415319 -261.82184 -3.5092075 0 771000 -3.5092873 -3.5092873 -1.1154275 -1.4798236 -6.1116943 4.2452353 -3.5092873 0 771100 -3.5092886 -3.5092886 0.33618625 0.59551556 0.33309102 0.079952169 -3.5092886 0 771200 -3.5092886 -3.5092886 -0.0016908013 0.00011665756 -0.0033627734 -0.0018262882 -3.5092886 0 771300 -3.5092886 -3.5092886 1.8590281e-06 5.06815e-06 -1.7503809e-06 2.2593153e-06 -3.5092886 0 771400 -3.5092886 -3.5092886 -3.3655883e-07 1.3956495e-08 -6.0224572e-08 -9.6340841e-07 -3.5092886 0 771428 -3.5092886 -3.5092886 -7.138581e-08 -8.1608649e-08 4.4176877e-08 -1.7672566e-07 -3.5092886 0 Loop time of 1.75793 on 1 procs for 466 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50920753689 -3.50928856099 -3.50928856099 Force two-norm initial, final = 0.0239206 1.485e-11 Force max component initial, final = 0.0192957 1.30246e-11 Final line search alpha, max atom move = 1 1.30246e-11 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068931 | 0.068931 | 0.068931 | 0.0 | 3.92 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.03 Other | | 0.2095 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 771428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771428 -3.5107333 -3.5107333 -99.998766 43.725971 -45.703883 -298.01839 -3.5107333 0 771500 -3.5108404 -3.5108404 0.52423687 0.75836172 -0.58239177 1.3967407 -3.5108404 0 771600 -3.5108404 -3.5108404 0.035709616 0.034399901 0.052535793 0.020193154 -3.5108404 0 771700 -3.5108404 -3.5108404 0.0004287375 0.0033642392 -0.00054091281 -0.0015371139 -3.5108404 0 771784 -3.5108404 -3.5108404 2.9037563e-07 -1.7203766e-06 8.8580492e-07 1.7056986e-06 -3.5108404 0 Loop time of 1.32375 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51073331005 -3.5108404314 -3.5108404314 Force two-norm initial, final = 0.0273282 4.36384e-09 Force max component initial, final = 0.0219567 9.03289e-10 Final line search alpha, max atom move = 0.5 4.51645e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051393 | 0.051393 | 0.051393 | 0.0 | 3.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.03 Other | | 0.1244 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 771784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771784 -3.5124019 -3.5124019 -109.96188 46.203979 -53.43317 -322.65643 -3.5124019 0 771800 -3.5125159 -3.5125159 -37.757885 0.047973335 -48.619711 -64.701916 -3.5125159 0 771900 -3.5125269 -3.5125269 0.78489654 -0.3947479 2.4519168 0.29752068 -3.5125269 0 772000 -3.5125269 -3.5125269 0.0017719911 0.0028250099 0.00044493601 0.0020460272 -3.5125269 0 772100 -3.5125269 -3.5125269 7.4061556e-06 3.4082432e-06 1.7741475e-05 1.0687487e-06 -3.5125269 0 772185 -3.5125269 -3.5125269 -4.2052986e-09 -1.032499e-08 1.8334735e-08 -2.0625641e-08 -3.5125269 0 Loop time of 1.16963 on 1 procs for 401 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51240187814 -3.51252687386 -3.51252687386 Force two-norm initial, final = 0.0295453 7.46628e-12 Force max component initial, final = 0.0237639 2.0176e-12 Final line search alpha, max atom move = 0.5 1.0088e-12 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92837 | 0.92837 | 0.92837 | 0.0 | 79.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057055 | 0.057055 | 0.057055 | 0.0 | 4.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.04 Other | | 0.1836 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 772185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772185 -3.514074 -3.514074 -105.00302 51.904786 -57.275492 -309.63835 -3.514074 0 772200 -3.5141823 -3.5141823 -13.13512 74.474193 -69.482435 -44.397119 -3.5141823 0 772300 -3.5141937 -3.5141937 -0.88708568 -1.1580446 -1.0924538 -0.41075856 -3.5141937 0 772400 -3.5141937 -3.5141937 -0.019071807 -0.01218387 -0.060403436 0.015371885 -3.5141937 0 772500 -3.5141937 -3.5141937 -9.1874124e-05 -0.00037897538 -0.00013197843 0.00023533144 -3.5141937 0 772541 -3.5141937 -3.5141937 9.1160925e-07 -4.1972301e-06 5.6223958e-06 1.3096621e-06 -3.5141937 0 Loop time of 1.36326 on 1 procs for 356 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51407398343 -3.51419372129 -3.51419372129 Force two-norm initial, final = 0.0287181 1.69888e-08 Force max component initial, final = 0.0227969 4.13035e-09 Final line search alpha, max atom move = 0.5 2.06518e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061544 | 0.061544 | 0.061544 | 0.0 | 4.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.03 Other | | 0.1265 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 772541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772541 -3.5155188 -3.5155188 -90.723844 52.305472 -58.687268 -265.78974 -3.5155188 0 772600 -3.5156057 -3.5156057 0.26879666 -0.85440572 0.33549689 1.3252988 -3.5156057 0 772700 -3.5156059 -3.5156059 0.47777376 0.50481415 0.70170866 0.22679846 -3.5156059 0 772800 -3.5156059 -3.5156059 0.00018706803 -0.00024405294 0.0016399869 -0.00083472993 -3.5156059 0 772897 -3.5156059 -3.5156059 3.3839616e-07 -3.0394143e-06 1.3661469e-06 2.6884559e-06 -3.5156059 0 Loop time of 1.34238 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51551882844 -3.51560589713 -3.51560589713 Force two-norm initial, final = 0.0248137 8.94118e-09 Force max component initial, final = 0.019562 2.00456e-09 Final line search alpha, max atom move = 0.5 1.00228e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044775 | 0.044775 | 0.044775 | 0.0 | 3.34 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.03 Other | | 0.1414 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 772897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772897 -3.5164296 -3.5164296 -54.278093 53.134347 -53.874228 -162.0944 -3.5164296 0 772900 -3.5164494 -3.5164494 -25.00143 -177.68212 73.630446 29.047384 -3.5164494 0 773000 -3.5164626 -3.5164626 0.013305264 0.11263947 0.90274557 -0.97546924 -3.5164626 0 773100 -3.5164626 -3.5164626 -0.0014326449 -0.0048831854 -0.0010382818 0.0016235323 -3.5164626 0 773200 -3.5164626 -3.5164626 9.5413153e-06 8.8459102e-06 8.9968328e-06 1.0781203e-05 -3.5164626 0 773263 -3.5164626 -3.5164626 -6.0916814e-09 -2.2956435e-07 3.0821123e-07 -9.6921925e-08 -3.5164626 0 Loop time of 1.38453 on 1 procs for 366 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51642958957 -3.51646260685 -3.51646260685 Force two-norm initial, final = 0.0158381 5.15896e-11 Force max component initial, final = 0.0119267 2.26765e-11 Final line search alpha, max atom move = 0.5 1.13382e-11 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1734 | 1.1734 | 1.1734 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032622 | 0.032622 | 0.032622 | 0.0 | 2.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0038862 | 0.0038862 | 0.0038862 | 0.0 | 0.28 Other | | 0.1745 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 773263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773263 -3.5164918 -3.5164918 -1.7783384 47.91901 -44.182479 -9.0715465 -3.5164918 0 773300 -3.5164922 -3.5164922 -0.14922895 -0.56193962 -0.26183319 0.37608595 -3.5164922 0 773400 -3.5164922 -3.5164922 -1.3430151e-05 -0.00013205966 -8.703085e-05 0.00017880006 -3.5164922 0 773500 -3.5164922 -3.5164922 6.4482135e-08 7.1872609e-08 6.3958878e-08 5.7614917e-08 -3.5164922 0 773561 -3.5164922 -3.5164922 -3.3179791e-09 -5.1484388e-10 -5.3225359e-09 -4.1165576e-09 -3.5164922 0 Loop time of 1.15301 on 1 procs for 298 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5164917738 -3.51649219735 -3.51649219735 Force two-norm initial, final = 0.00486543 5.19638e-13 Force max component initial, final = 0.00352524 3.91594e-13 Final line search alpha, max atom move = 1 3.91594e-13 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98995 | 0.98995 | 0.98995 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048158 | 0.048158 | 0.048158 | 0.0 | 4.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.03 Other | | 0.1144 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 773561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773561 -3.5155675 -3.5155675 62.769649 39.34356 -27.782677 176.74807 -3.5155675 0 773600 -3.5156018 -3.5156018 -9.5991939 -9.3683019 -14.438836 -4.9904439 -3.5156018 0 773700 -3.5156023 -3.5156023 0.074656654 -0.13676044 0.43784457 -0.07711417 -3.5156023 0 773800 -3.5156024 -3.5156024 0.0021555513 0.0023053559 0.0012751162 0.0028861818 -3.5156024 0 773850 -3.5156024 -3.5156024 -0.00054013528 0.00060202107 -0.0012399148 -0.00098251215 -3.5156024 0 Loop time of 1.12869 on 1 procs for 289 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51556751718 -3.51560235083 -3.51560235083 Force two-norm initial, final = 0.0165273 1.45398e-07 Force max component initial, final = 0.0130027 9.1236e-08 Final line search alpha, max atom move = 1 9.1236e-08 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89091 | 0.89091 | 0.89091 | 0.0 | 78.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040092 | 0.040092 | 0.040092 | 0.0 | 3.55 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.03 Other | | 0.1973 | | | 17.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 773850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773850 -3.5138142 -3.5138142 120.32178 24.275563 -8.8736519 345.56343 -3.5138142 0 773900 -3.5139404 -3.5139404 -32.181944 -48.982306 -19.80357 -27.759956 -3.5139404 0 774000 -3.5139414 -3.5139414 -0.0026353494 0.010066413 -0.0044872414 -0.013485219 -3.5139414 0 774100 -3.5139414 -3.5139414 0.001201436 0.0029567744 0.0042742801 -0.0036267465 -3.5139414 0 774200 -3.5139414 -3.5139414 5.3535057e-05 1.3175806e-05 -9.0249899e-05 0.00023767926 -3.5139414 0 774205 -3.5139414 -3.5139414 1.2438673e-06 6.0952273e-05 -4.3090732e-05 -1.4129939e-05 -3.5139414 0 Loop time of 1.0553 on 1 procs for 355 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51381415649 -3.51394142907 -3.51394142907 Force two-norm initial, final = 0.0316568 1.11091e-08 Force max component initial, final = 0.0254261 4.4866e-09 Final line search alpha, max atom move = 0.5 2.2433e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89847 | 0.89847 | 0.89847 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051602 | 0.051602 | 0.051602 | 0.0 | 4.89 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Other | | 0.1047 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 774205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774205 -3.5115925 -3.5115925 158.63679 4.6270095 5.4952546 465.7881 -3.5115925 0 774300 -3.5118117 -3.5118117 -3.7678143 -2.1262835 -4.5770898 -4.6000696 -3.5118117 0 774400 -3.5118118 -3.5118118 -0.79814953 -0.70791604 -0.70203411 -0.98449844 -3.5118118 0 774500 -3.5118118 -3.5118118 -0.0099202503 -0.011900245 -0.0078224104 -0.010038096 -3.5118118 0 774600 -3.5118118 -3.5118118 0.00019043146 0.00031733421 0.00046400852 -0.00021004834 -3.5118118 0 774700 -3.5118118 -3.5118118 3.2580497e-06 1.2197112e-06 2.7868727e-06 5.7675652e-06 -3.5118118 0 774800 -3.5118118 -3.5118118 7.4670316e-08 8.7332051e-08 5.7058674e-08 7.9620223e-08 -3.5118118 0 774830 -3.5118118 -3.5118118 -9.0345705e-09 -2.4326579e-08 -1.5093822e-08 1.2316689e-08 -3.5118118 0 Loop time of 2.32131 on 1 procs for 625 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5115925388 -3.5118117744 -3.5118117744 Force two-norm initial, final = 0.0423956 4.71025e-12 Force max component initial, final = 0.0342834 1.79152e-12 Final line search alpha, max atom move = 0.5 8.95758e-13 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9149 | 1.9149 | 1.9149 | 0.0 | 82.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066155 | 0.066155 | 0.066155 | 0.0 | 2.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.03 Other | | 0.3393 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 774830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774830 -3.5092514 -3.5092514 173.29797 -11.240943 13.660717 517.47415 -3.5092514 0 774900 -3.5095144 -3.5095144 8.2673058 6.9410603 7.9253693 9.9354879 -3.5095144 0 775000 -3.5095146 -3.5095146 -0.052911894 -0.047434703 0.024970901 -0.13627188 -3.5095146 0 775100 -3.5095146 -3.5095146 -0.00057696305 -0.00081220167 -0.0012306929 0.00031200544 -3.5095146 0 775160 -3.5095146 -3.5095146 -0.00026820324 -0.00023275985 -0.00025558396 -0.00031626591 -3.5095146 0 Loop time of 0.809954 on 1 procs for 330 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 = -3.50925144671 -3.50951458077 -3.50951458077 Force two-norm initial, final = 0.0470105 4.16878e-08 Force max component initial, final = 0.0381046 2.32868e-08 Final line search alpha, max atom move = 1 2.32868e-08 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6827 | 0.6827 | 0.6827 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028524 | 0.028524 | 0.028524 | 0.0 | 3.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.05 Other | | 0.09823 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 775160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775160 -3.5070063 -3.5070063 172.39592 -20.737056 17.541025 520.38379 -3.5070063 0 775200 -3.5072614 -3.5072614 2.136203 -13.54946 3.7582215 16.199848 -3.5072614 0 775300 -3.5072667 -3.5072667 0.297787 2.0135262 0.13472428 -1.2548895 -3.5072667 0 775400 -3.5072667 -3.5072667 -0.0020518827 0.010856719 -0.053306383 0.036294017 -3.5072667 0 775500 -3.5072667 -3.5072667 -0.00020951977 -0.0016789535 0.0033522913 -0.0023018971 -3.5072667 0 775528 -3.5072667 -3.5072667 -0.00029903463 0.00080378285 -0.001109878 -0.00059100869 -3.5072667 0 Loop time of 1.27347 on 1 procs for 368 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50700633512 -3.50726668199 -3.50726668199 Force two-norm initial, final = 0.0470842 1.14982e-07 Force max component initial, final = 0.0383377 8.18032e-08 Final line search alpha, max atom move = 1 8.18032e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 81.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032179 | 0.032179 | 0.032179 | 0.0 | 2.53 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.04 Other | | 0.2059 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 775528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775528 -3.5049725 -3.5049725 159.93289 -27.068113 18.960525 487.90626 -3.5049725 0 775600 -3.5051996 -3.5051996 2.4791239 4.6056354 2.2630121 0.56872415 -3.5051996 0 775700 -3.5052 -3.5052 0.19100969 0.29023603 -0.067586392 0.35037944 -3.5052 0 775800 -3.5052 -3.5052 0.019663731 0.040365292 0.012546506 0.006079395 -3.5052 0 775900 -3.5052 -3.5052 0.0032274157 0.0034952747 0.011961481 -0.0057745085 -3.5052 0 776000 -3.5052 -3.5052 3.4979546e-05 5.2003362e-05 6.1052981e-05 -8.1177056e-06 -3.5052 0 776100 -3.5052 -3.5052 1.2059894e-06 1.940893e-06 1.052613e-06 6.2446219e-07 -3.5052 0 776200 -3.5052 -3.5052 1.2737434e-08 8.9594424e-09 2.2181664e-08 7.0711944e-09 -3.5052 0 776263 -3.5052 -3.5052 -2.2001177e-10 3.3272325e-10 4.1179542e-10 -1.404554e-09 -3.5052 0 Loop time of 1.75419 on 1 procs for 735 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50497252678 -3.50520002798 -3.50520002798 Force two-norm initial, final = 0.0439892 1.24074e-13 Force max component initial, final = 0.0359631 1.03525e-13 Final line search alpha, max atom move = 1 1.03525e-13 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 81.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075958 | 0.075958 | 0.075958 | 0.0 | 4.33 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.239 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109114 ave 109114 max 109114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109114 Ave neighs/atom = 940.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 776263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776263 -3.5032056 -3.5032056 141.72331 -29.456807 16.750134 437.87659 -3.5032056 0 776300 -3.5033826 -3.5033826 -50.550381 -61.193418 -62.627302 -27.830423 -3.5033826 0 776400 -3.5033867 -3.5033867 0.077730319 -0.051753885 -0.22145778 0.50640262 -3.5033867 0 776500 -3.5033867 -3.5033867 0.030211617 0.019379538 0.041517008 0.029738305 -3.5033867 0 776600 -3.5033867 -3.5033867 0.00038849769 0.0017739506 -2.6312139e-05 -0.00058214543 -3.5033867 0 776618 -3.5033867 -3.5033867 1.1825431e-06 -1.0331405e-05 -0.00016142014 0.00017529917 -3.5033867 0 Loop time of 0.958045 on 1 procs for 355 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50320555524 -3.50338674709 -3.50338674709 Force two-norm initial, final = 0.0392662 6.31052e-08 Force max component initial, final = 0.0322913 1.29272e-08 Final line search alpha, max atom move = 0.5 6.46361e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78699 | 0.78699 | 0.78699 | 0.0 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030807 | 0.030807 | 0.030807 | 0.0 | 3.22 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.05 Other | | 0.1397 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 776618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776618 -3.5017188 -3.5017188 117.89521 -31.337547 14.854207 370.16897 -3.5017188 0 776700 -3.5018505 -3.5018505 3.4098109 2.3316797 2.2126938 5.6850592 -3.5018505 0 776800 -3.501851 -3.501851 0.67468673 0.50167358 0.46390422 1.0584824 -3.501851 0 776900 -3.501851 -3.501851 0.093018789 -0.06133906 -0.015069949 0.35546538 -3.501851 0 777000 -3.501851 -3.501851 0.0031504423 -0.00022923214 0.0067840138 0.0028965453 -3.501851 0 777100 -3.501851 -3.501851 4.7422884e-05 0.00014933853 -3.3880394e-05 2.6810517e-05 -3.501851 0 777200 -3.501851 -3.501851 9.3655305e-08 4.2386334e-08 1.5087124e-07 8.7708339e-08 -3.501851 0 777256 -3.501851 -3.501851 -1.2144068e-09 -3.3220068e-09 8.4366705e-10 -1.1648806e-09 -3.501851 0 Loop time of 1.96734 on 1 procs for 638 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 = -3.50171878539 -3.50185097457 -3.50185097457 Force two-norm initial, final = 0.0332364 2.76516e-13 Force max component initial, final = 0.0273105 2.452e-13 Final line search alpha, max atom move = 1 2.452e-13 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6496 | 1.6496 | 1.6496 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097416 | 0.097416 | 0.097416 | 0.0 | 4.95 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.04 Other | | 0.2194 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 777256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777256 -3.5005072 -3.5005072 96.216077 -28.192752 13.166304 303.67468 -3.5005072 0 777300 -3.500596 -3.500596 24.35202 36.405848 26.468146 10.182065 -3.500596 0 777400 -3.5005969 -3.5005969 0.024108768 0.22045333 0.57459126 -0.72271828 -3.5005969 0 777500 -3.500597 -3.500597 -0.035092117 -0.014853104 -0.035252044 -0.055171202 -3.500597 0 777600 -3.500597 -3.500597 -0.00072912633 -0.0013132435 -0.0013708191 0.00049668361 -3.500597 0 777700 -3.500597 -3.500597 -4.2892905e-05 -0.00010809083 5.9679689e-05 -8.0267573e-05 -3.500597 0 777797 -3.500597 -3.500597 6.1891886e-08 -5.2641066e-07 2.5588442e-07 4.562019e-07 -3.500597 0 Loop time of 1.82625 on 1 procs for 541 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 = -3.50050715759 -3.50059695416 -3.50059695416 Force two-norm initial, final = 0.027216 5.65608e-11 Force max component initial, final = 0.0224134 3.8867e-11 Final line search alpha, max atom move = 1 3.8867e-11 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082035 | 0.082035 | 0.082035 | 0.0 | 4.49 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.03 Other | | 0.2321 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 777797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777797 -3.4995643 -3.4995643 75.607218 -21.322653 9.8853454 238.25896 -3.4995643 0 777800 -3.4995998 -3.4995998 26.208675 -32.796896 -68.080102 179.50302 -3.4995998 0 777900 -3.4996198 -3.4996198 0.72388515 1.1725676 -0.32841961 1.3275075 -3.4996198 0 778000 -3.4996198 -3.4996198 -0.0073467413 -0.003935682 -0.00757336 -0.010531182 -3.4996198 0 778100 -3.4996198 -3.4996198 3.704856e-05 4.7892227e-05 2.8119875e-05 3.5133579e-05 -3.4996198 0 778152 -3.4996198 -3.4996198 8.2366513e-09 -9.6447536e-08 1.528981e-07 -3.1740613e-08 -3.4996198 0 Loop time of 0.839004 on 1 procs for 355 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49956427623 -3.49961983553 -3.49961983553 Force two-norm initial, final = 0.0212678 3.23279e-11 Force max component initial, final = 0.0175909 1.12913e-11 Final line search alpha, max atom move = 0.5 5.64565e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70121 | 0.70121 | 0.70121 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030606 | 0.030606 | 0.030606 | 0.0 | 3.65 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.1066 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 778152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778152 -3.498884 -3.498884 52.891883 -18.973469 6.337697 171.31142 -3.498884 0 778200 -3.4989131 -3.4989131 -0.29863013 1.6634978 -2.4626614 -0.096726755 -3.4989131 0 778300 -3.4989132 -3.4989132 0.0024205884 0.0043733003 -0.0012417702 0.0041302353 -3.4989132 0 778400 -3.4989132 -3.4989132 6.7191353e-07 1.1741125e-05 -4.232236e-05 3.2596976e-05 -3.4989132 0 778481 -3.4989132 -3.4989132 -1.4810338e-07 5.6971314e-07 -1.0941015e-06 8.0078262e-08 -3.4989132 0 Loop time of 1.06563 on 1 procs for 329 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4988839557 -3.49891315839 -3.49891315839 Force two-norm initial, final = 0.0152969 2.35848e-10 Force max component initial, final = 0.0126515 8.08139e-11 Final line search alpha, max atom move = 1 8.08139e-11 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88732 | 0.88732 | 0.88732 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055871 | 0.055871 | 0.055871 | 0.0 | 5.24 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.04 Other | | 0.1219 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 778481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778481 -3.4984577 -3.4984577 33.279103 -11.877138 4.392531 107.32192 -3.4984577 0 778500 -3.4984686 -3.4984686 2.8129749 3.4122934 1.3126326 3.7139988 -3.4984686 0 778600 -3.4984693 -3.4984693 0.19460419 0.19325922 0.31076028 0.079793075 -3.4984693 0 778700 -3.4984693 -3.4984693 0.00040545035 0.0090472631 0.0031024414 -0.010933353 -3.4984693 0 778708 -3.4984693 -3.4984693 0.0036289414 0.0016008625 0.0033460505 0.0059399111 -3.4984693 0 Loop time of 0.967389 on 1 procs for 227 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49845768272 -3.49846928657 -3.49846928657 Force two-norm initial, final = 0.00956528 5.91641e-07 Force max component initial, final = 0.00792729 4.38749e-07 Final line search alpha, max atom move = 1 4.38749e-07 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81834 | 0.81834 | 0.81834 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047965 | 0.047965 | 0.047965 | 0.0 | 4.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.03 Other | | 0.1007 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 778708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778708 -3.4982818 -3.4982818 16.280557 -0.8322156 2.7029209 46.970964 -3.4982818 0 778800 -3.4982839 -3.4982839 0.028195918 0.12704894 0.093185988 -0.13564718 -3.4982839 0 778900 -3.4982839 -3.4982839 0.032031835 0.014637886 0.016984596 0.064473023 -3.4982839 0 779000 -3.4982839 -3.4982839 -3.8068545e-05 -0.00014705754 -0.00020439628 0.00023724819 -3.4982839 0 779029 -3.4982839 -3.4982839 3.7430002e-07 -8.2600352e-06 -4.8374677e-06 1.4220403e-05 -3.4982839 0 Loop time of 1.31319 on 1 procs for 321 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4982817778 -3.49828391504 -3.49828391504 Force two-norm initial, final = 0.00411868 2.28664e-09 Force max component initial, final = 0.00346991 1.05052e-09 Final line search alpha, max atom move = 1 1.05052e-09 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043816 | 0.043816 | 0.043816 | 0.0 | 3.34 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.03 Other | | 0.1276 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 779029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779029 -3.4983543 -3.4983543 -5.9112286 0.95894653 -1.0489667 -17.643666 -3.4983543 0 779100 -3.4983546 -3.4983546 0.013760903 -0.0034550626 -0.00087916458 0.045616937 -3.4983546 0 779200 -3.4983546 -3.4983546 -0.0001725028 0.0026050967 0.00022698892 -0.003349594 -3.4983546 0 779300 -3.4983546 -3.4983546 0.00011546329 7.0567193e-05 0.00015858163 0.00011724104 -3.4983546 0 779400 -3.4983546 -3.4983546 9.9890112e-08 -8.7334563e-07 2.5821569e-06 -1.4091409e-06 -3.4983546 0 779500 -3.4983546 -3.4983546 -4.2481821e-09 1.4866009e-08 -9.9460234e-09 -1.7664532e-08 -3.4983546 0 779520 -3.4983546 -3.4983546 -2.2965876e-10 4.0719064e-09 -6.7146627e-09 1.9537801e-09 -3.4983546 0 Loop time of 1.66835 on 1 procs for 491 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49835431653 -3.49835460913 -3.49835460913 Force two-norm initial, final = 0.0015347 9.86107e-13 Force max component initial, final = 0.00130348 4.96055e-13 Final line search alpha, max atom move = 1 4.96055e-13 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066425 | 0.066425 | 0.066425 | 0.0 | 3.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.03 Other | | 0.2151 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 779520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779520 -3.4986757 -3.4986757 -22.996682 8.4429413 -2.233919 -75.199067 -3.4986757 0 779600 -3.4986817 -3.4986817 -0.13850943 -0.10154558 -0.18616425 -0.12781846 -3.4986817 0 779700 -3.4986818 -3.4986818 -0.00010295723 1.2230626e-05 -0.00015973227 -0.00016137005 -3.4986818 0 779800 -3.4986818 -3.4986818 -5.700654e-08 -2.1217885e-08 -7.1536665e-08 -7.8265071e-08 -3.4986818 0 779865 -3.4986818 -3.4986818 -3.7349835e-10 3.7023663e-09 -1.475066e-09 -3.3477953e-09 -3.4986818 0 Loop time of 1.24758 on 1 procs for 345 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49867571392 -3.49868175056 -3.49868175056 Force two-norm initial, final = 0.0067025 6.73907e-13 Force max component initial, final = 0.00555542 2.73491e-13 Final line search alpha, max atom move = 1 2.73491e-13 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053571 | 0.053571 | 0.053571 | 0.0 | 4.29 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.03 Other | | 0.1236 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 779865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779865 -3.4992491 -3.4992491 -41.255933 14.624908 -4.9467587 -133.44595 -3.4992491 0 779900 -3.4992681 -3.4992681 -1.4287193 -3.9684203 4.1284718 -4.4462095 -3.4992681 0 780000 -3.4992684 -3.4992684 0.088136682 0.082616691 0.30459148 -0.12279812 -3.4992684 0 780100 -3.4992684 -3.4992684 -9.7327431e-06 -5.728645e-07 4.2430054e-05 -7.1055419e-05 -3.4992684 0 780200 -3.4992684 -3.4992684 -1.1205351e-07 2.1883074e-07 1.5425896e-06 -2.0975809e-06 -3.4992684 0 780300 -3.4992684 -3.4992684 -1.5933839e-08 1.8935344e-08 -3.3637436e-08 -3.3099425e-08 -3.4992684 0 780318 -3.4992684 -3.4992684 2.9224769e-09 3.3926573e-09 5.5241565e-09 -1.4938318e-10 -3.4992684 0 Loop time of 1.87027 on 1 procs for 453 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49924913832 -3.49926841949 -3.49926841949 Force two-norm initial, final = 0.0118845 7.63584e-13 Force max component initial, final = 0.00985762 4.0801e-13 Final line search alpha, max atom move = 1 4.0801e-13 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6151 | 1.6151 | 1.6151 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039837 | 0.039837 | 0.039837 | 0.0 | 2.13 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.03 Other | | 0.2146 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108858 ave 108858 max 108858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108858 Ave neighs/atom = 938.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 780318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780318 -3.5000807 -3.5000807 -60.397696 16.717588 -7.8068891 -190.10379 -3.5000807 0 780400 -3.5001206 -3.5001206 2.4840337 3.0368728 3.4760485 0.93917991 -3.5001206 0 780500 -3.5001206 -3.5001206 0.0074148431 0.052472244 -0.041984593 0.011756878 -3.5001206 0 780600 -3.5001206 -3.5001206 -0.0084196599 -0.017649251 -0.020221302 0.012611573 -3.5001206 0 780673 -3.5001206 -3.5001206 -2.0470571e-05 -0.00023787618 0.00039674204 -0.00022027757 -3.5001206 0 Loop time of 1.23953 on 1 procs for 355 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50008069826 -3.50012064565 -3.50012064565 Force two-norm initial, final = 0.0169266 1.60321e-07 Force max component initial, final = 0.0140407 3.0755e-08 Final line search alpha, max atom move = 0.5 1.53775e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046037 | 0.046037 | 0.046037 | 0.0 | 3.71 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.03 Other | | 0.1074 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 780673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780673 -3.5011785 -3.5011785 -77.737997 21.453765 -9.8597942 -244.80796 -3.5011785 0 780700 -3.5012441 -3.5012441 2.3266967 0.63582186 -17.743821 24.088089 -3.5012441 0 780800 -3.5012462 -3.5012462 -0.15429653 -0.15650013 0.44282346 -0.74921292 -3.5012462 0 780897 -3.5012462 -3.5012462 0.018977457 0.016009717 0.023592291 0.017330363 -3.5012462 0 Loop time of 0.913317 on 1 procs for 224 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 = -3.50117847792 -3.50124615549 -3.50124615549 Force two-norm initial, final = 0.0218305 2.91302e-06 Force max component initial, final = 0.0180769 1.74161e-06 Final line search alpha, max atom move = 1 1.74161e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73654 | 0.73654 | 0.73654 | 0.0 | 80.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063233 | 0.063233 | 0.063233 | 0.0 | 6.92 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.03 Other | | 0.1132 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 780897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780897 -3.5025491 -3.5025491 -95.400475 23.787594 -12.733991 -297.25503 -3.5025491 0 780900 -3.5026104 -3.5026104 -87.398223 -254.21728 -146.98388 139.00649 -3.5026104 0 781000 -3.5026511 -3.5026511 1.0645902 0.59613644 3.397474 -0.79983975 -3.5026511 0 781100 -3.5026511 -3.5026511 -0.059521712 -0.20201079 0.022671208 0.00077445008 -3.5026511 0 781200 -3.5026511 -3.5026511 -0.0086007753 -0.0036630458 -0.017065214 -0.0050740659 -3.5026511 0 781253 -3.5026511 -3.5026511 1.1317622e-05 -6.3410862e-06 -4.5230917e-07 4.0746263e-05 -3.5026511 0 Loop time of 1.45759 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50254909133 -3.50265111343 -3.50265111343 Force two-norm initial, final = 0.0265521 8.89395e-08 Force max component initial, final = 0.0219431 2.18984e-08 Final line search alpha, max atom move = 0.5 1.09492e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 81.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084258 | 0.084258 | 0.084258 | 0.0 | 5.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.03 Other | | 0.1879 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 781253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781253 -3.5041954 -3.5041954 -114.2233 22.653427 -16.815268 -348.50807 -3.5041954 0 781300 -3.5043367 -3.5043367 1.9390285 1.0156809 0.71818075 4.0832239 -3.5043367 0 781400 -3.5043375 -3.5043375 -0.07205344 -0.14088043 0.051609706 -0.12688959 -3.5043375 0 781500 -3.5043375 -3.5043375 -0.00021161378 -0.0022773776 -0.00029091171 0.001933448 -3.5043375 0 781551 -3.5043375 -3.5043375 7.0949699e-06 -1.500383e-05 4.4176301e-06 3.1871109e-05 -3.5043375 0 Loop time of 1.27601 on 1 procs for 298 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50419541449 -3.50433751117 -3.50433751117 Force two-norm initial, final = 0.0311257 7.55239e-09 Force max component initial, final = 0.0257172 2.35187e-09 Final line search alpha, max atom move = 0.5 1.17593e-09 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026646 | 0.026646 | 0.026646 | 0.0 | 2.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.03 Other | | 0.1798 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108954 ave 108954 max 108954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108954 Ave neighs/atom = 939.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 781551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781551 -3.5061077 -3.5061077 -127.14281 24.27945 -15.511708 -390.19618 -3.5061077 0 781600 -3.5062888 -3.5062888 12.304875 -9.9507343 21.066448 25.798912 -3.5062888 0 781700 -3.5062903 -3.5062903 0.008041377 0.18763912 -0.080910962 -0.08260403 -3.5062903 0 781752 -3.5062903 -3.5062903 0.0032623231 0.0049928656 -0.014024653 0.018818756 -3.5062903 0 Loop time of 0.806292 on 1 procs for 201 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50610774082 -3.50629034683 -3.50629034683 Force two-norm initial, final = 0.0349496 1.8259e-06 Force max component initial, final = 0.0287812 1.38812e-06 Final line search alpha, max atom move = 1 1.38812e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69373 | 0.69373 | 0.69373 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029385 | 0.029385 | 0.029385 | 0.0 | 3.64 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Other | | 0.08289 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 781752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781752 -3.5082481 -3.5082481 -137.22585 20.446558 -14.439219 -417.68488 -3.5082481 0 781800 -3.5084628 -3.5084628 -6.0904319 -22.791767 -15.019523 19.539995 -3.5084628 0 781900 -3.5084639 -3.5084639 -0.18661106 -0.4984209 -0.2961999 0.23478762 -3.5084639 0 782000 -3.5084639 -3.5084639 -0.039776034 -0.056595651 -0.037678797 -0.025053654 -3.5084639 0 782100 -3.5084639 -3.5084639 -0.00030580191 0.00027699303 -0.00088780468 -0.00030659408 -3.5084639 0 782182 -3.5084639 -3.5084639 -2.1538722e-05 6.7931197e-05 -0.00017747878 4.493142e-05 -3.5084639 0 Loop time of 1.55097 on 1 procs for 430 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50824809396 -3.50846388246 -3.50846388246 Force two-norm initial, final = 0.0376118 2.03471e-08 Force max component initial, final = 0.0307941 1.3079e-08 Final line search alpha, max atom move = 1 1.3079e-08 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049489 | 0.049489 | 0.049489 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.03 Other | | 0.1554 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 782182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782182 -3.5105234 -3.5105234 -143.46178 12.257217 -12.708742 -429.93381 -3.5105234 0 782200 -3.5107342 -3.5107342 -34.982661 -92.597777 95.351609 -107.70182 -3.5107342 0 782300 -3.5107557 -3.5107557 2.1779255 4.6918337 -0.36595487 2.2078977 -3.5107557 0 782400 -3.5107558 -3.5107558 0.095862158 0.16116476 0.22728602 -0.1008643 -3.5107558 0 782500 -3.5107558 -3.5107558 0.0043376921 -0.0034617835 0.012832487 0.003642373 -3.5107558 0 782539 -3.5107558 -3.5107558 0.00051115807 0.00034209202 0.0013103379 -0.00011895565 -3.5107558 0 Loop time of 1.51542 on 1 procs for 357 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 = -3.51052338896 -3.51075576255 -3.51075576255 Force two-norm initial, final = 0.0388186 1.47187e-07 Force max component initial, final = 0.0316814 9.65148e-08 Final line search alpha, max atom move = 1 9.65148e-08 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048325 | 0.048325 | 0.048325 | 0.0 | 3.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.03 Other | | 0.2078 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 782539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782539 -3.5127742 -3.5127742 -140.15799 0.43410186 -8.4781275 -412.42996 -3.5127742 0 782600 -3.5129894 -3.5129894 2.1165586 -1.9253962 0.7940682 7.4810037 -3.5129894 0 782700 -3.5129898 -3.5129898 -0.08167108 0.0033472127 -0.15065315 -0.097707298 -3.5129898 0 782800 -3.5129898 -3.5129898 0.00072347884 0.0034988623 -0.0019391107 0.00061068495 -3.5129898 0 782844 -3.5129898 -3.5129898 -6.0596272e-05 -8.0383567e-05 -4.0415753e-05 -6.0989496e-05 -3.5129898 0 Loop time of 1.21134 on 1 procs for 305 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51277423356 -3.51298979094 -3.51298979094 Force two-norm initial, final = 0.0373394 8.70726e-09 Force max component initial, final = 0.0303763 5.91689e-09 Final line search alpha, max atom move = 1 5.91689e-09 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 82.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042355 | 0.042355 | 0.042355 | 0.0 | 3.50 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.03 Other | | 0.1668 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 782844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782844 -3.5147441 -3.5147441 -118.87425 -11.553609 4.3616408 -349.43077 -3.5147441 0 782900 -3.5148983 -3.5148983 -1.6113724 0.99622581 3.8913442 -9.7216871 -3.5148983 0 783000 -3.5148987 -3.5148987 -0.54053822 -0.74568059 0.19493732 -1.0708714 -3.5148987 0 783100 -3.5148988 -3.5148988 -0.023416917 -0.012682037 -0.05337299 -0.004195725 -3.5148988 0 783199 -3.5148988 -3.5148988 -2.9181694e-06 0.00013233774 1.6944326e-05 -0.00015803658 -3.5148988 0 Loop time of 1.42267 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51474407617 -3.51489875361 -3.51489875361 Force two-norm initial, final = 0.0317744 6.35492e-08 Force max component initial, final = 0.0257242 1.29281e-08 Final line search alpha, max atom move = 0.5 6.46404e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061394 | 0.061394 | 0.061394 | 0.0 | 4.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.03 Other | | 0.1796 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 783199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783199 -3.5160997 -3.5160997 -80.80009 -27.575319 16.76454 -231.58949 -3.5160997 0 783200 -3.5161054 -3.5161054 82.106416 74.077745 76.648936 95.592567 -3.5161054 0 783300 -3.5161674 -3.5161674 0.020386477 -0.10943715 -0.0063138169 0.17691039 -3.5161674 0 783400 -3.5161674 -3.5161674 -0.0022559924 -0.0014969412 -0.0068276951 0.0015566589 -3.5161674 0 783500 -3.5161674 -3.5161674 -0.00082553511 -0.00081848111 -0.00019509047 -0.0014630337 -3.5161674 0 783555 -3.5161674 -3.5161674 1.4973184e-07 2.1062286e-07 3.8586928e-06 -3.6201202e-06 -3.5161674 0 Loop time of 1.43802 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51609973773 -3.51616742213 -3.51616742213 Force two-norm initial, final = 0.0213264 6.7145e-09 Force max component initial, final = 0.0170424 1.48833e-09 Final line search alpha, max atom move = 0.5 7.44166e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051307 | 0.051307 | 0.051307 | 0.0 | 3.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.03 Other | | 0.187 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 783555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783555 -3.5165519 -3.5165519 -27.180141 -43.489142 34.276228 -72.327508 -3.5165519 0 783600 -3.5165583 -3.5165583 -1.3609003 -1.7974658 -2.836907 0.55167195 -3.5165583 0 783700 -3.5165583 -3.5165583 0.028361207 -0.0050824161 0.013197997 0.07696804 -3.5165583 0 783800 -3.5165583 -3.5165583 -0.00025440138 0.00045184809 -0.00034062709 -0.00087442515 -3.5165583 0 783806 -3.5165583 -3.5165583 -0.00022825055 0.00015436444 0.0001162323 -0.00095534839 -3.5165583 0 Loop time of 1.00346 on 1 procs for 251 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5165518912 -3.51655834766 -3.51655834766 Force two-norm initial, final = 0.00777207 7.4204e-08 Force max component initial, final = 0.00532121 7.02868e-08 Final line search alpha, max atom move = 1 7.02868e-08 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82511 | 0.82511 | 0.82511 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046034 | 0.046034 | 0.046034 | 0.0 | 4.59 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.03 Other | | 0.1319 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 783806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783806 -3.51604 -3.51604 31.434416 -57.542014 51.823093 100.02217 -3.51604 0 783900 -3.5160523 -3.5160523 -0.28100994 -0.70065923 0.24002149 -0.38239209 -3.5160523 0 784000 -3.5160523 -3.5160523 -0.0012107096 -0.00063015052 -0.0015081312 -0.001493847 -3.5160523 0 784100 -3.5160523 -3.5160523 -0.00010270267 -0.00012584729 -0.00011694611 -6.5314595e-05 -3.5160523 0 784200 -3.5160523 -3.5160523 -2.9987999e-07 2.5549151e-07 -1.3884114e-06 2.3327997e-07 -3.5160523 0 784300 -3.5160523 -3.5160523 3.3691197e-09 -3.0238681e-09 5.9948116e-09 7.1364155e-09 -3.5160523 0 784370 -3.5160523 -3.5160523 -4.9762347e-10 -1.0976051e-09 -1.5905234e-10 -2.3621297e-10 -3.5160523 0 Loop time of 2.30795 on 1 procs for 564 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51603997149 -3.51605231227 -3.51605231227 Force two-norm initial, final = 0.010836 1.0727e-13 Force max component initial, final = 0.00735816 8.07643e-14 Final line search alpha, max atom move = 1 8.07643e-14 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0318 | 2.0318 | 2.0318 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 4.88 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.1627 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 784370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784370 -3.5147871 -3.5147871 83.836507 -58.956917 63.899972 246.56646 -3.5147871 0 784400 -3.5148527 -3.5148527 2.6780681 6.1138242 4.8467869 -2.9264066 -3.5148527 0 784500 -3.5148544 -3.5148544 -0.0016911756 -0.033279351 0.02273407 0.0054717545 -3.5148544 0 784600 -3.5148544 -3.5148544 -2.5238469e-05 -5.9270911e-05 -7.177957e-05 5.5335075e-05 -3.5148544 0 784700 -3.5148544 -3.5148544 1.1646473e-06 4.9206015e-07 1.3964841e-07 2.8622333e-06 -3.5148544 0 784725 -3.5148544 -3.5148544 -3.4882752e-09 3.6146028e-07 -2.37268e-07 -1.3465711e-07 -3.5148544 0 Loop time of 1.32833 on 1 procs for 355 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5147871384 -3.51485441988 -3.51485441988 Force two-norm initial, final = 0.0234545 1.10043e-10 Force max component initial, final = 0.0181403 2.6604e-11 Final line search alpha, max atom move = 0.5 1.3302e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 79.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 9.36 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.04 Other | | 0.141 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 784725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784725 -3.5131525 -3.5131525 114.44901 -62.130536 67.625622 337.85195 -3.5131525 0 784800 -3.5132717 -3.5132717 -0.32782662 -0.56682491 -0.58073944 0.1640845 -3.5132717 0 784900 -3.5132717 -3.5132717 -0.050248001 0.011150207 -0.058164124 -0.10373008 -3.5132717 0 785000 -3.5132717 -3.5132717 -0.0027868114 0.004499619 -0.0074130711 -0.0054469822 -3.5132717 0 785082 -3.5132717 -3.5132717 3.1981937e-06 3.4962835e-06 2.8796131e-06 3.2186845e-06 -3.5132717 0 Loop time of 1.36234 on 1 procs for 357 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51315248757 -3.51327172498 -3.51327172498 Force two-norm initial, final = 0.0314855 1.1618e-08 Force max component initial, final = 0.0248621 2.88303e-09 Final line search alpha, max atom move = 0.5 1.44152e-09 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 82.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058688 | 0.058688 | 0.058688 | 0.0 | 4.31 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.03 Other | | 0.1795 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 785082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785082 -3.5145181 -3.5145181 -85.722176 -16.846425 4.9923461 -245.31245 -3.5145181 0 785100 -3.5145868 -3.5145868 28.342338 62.448181 -5.7124782 28.291312 -3.5145868 0 785200 -3.5145919 -3.5145919 0.13744321 0.11226505 -0.012167052 0.31223164 -3.5145919 0 785300 -3.5145919 -3.5145919 -0.046207677 -0.054212418 -0.04369538 -0.040715233 -3.5145919 0 785384 -3.5145919 -3.5145919 0.00034830538 0.002475636 0.00017333381 -0.0016040537 -3.5145919 0 Loop time of 1.22254 on 1 procs for 302 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51451808382 -3.51459193344 -3.51459193344 Force two-norm initial, final = 0.0223787 2.62408e-07 Force max component initial, final = 0.018058 1.82188e-07 Final line search alpha, max atom move = 1 1.82188e-07 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93202 | 0.93202 | 0.93202 | 0.0 | 76.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085135 | 0.085135 | 0.085135 | 0.0 | 6.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.03 Other | | 0.2049 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 785384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785384 -3.5128676 -3.5128676 115.91998 -66.130393 75.101937 338.7884 -3.5128676 0 785400 -3.5129779 -3.5129779 -12.746705 -19.482405 -7.1574183 -11.600293 -3.5129779 0 785500 -3.5129886 -3.5129886 0.31618886 0.79933291 0.8048233 -0.65558962 -3.5129886 0 785600 -3.5129886 -3.5129886 -0.0061758143 -0.02912245 -0.031419708 0.042014715 -3.5129886 0 785700 -3.5129886 -3.5129886 6.0113855e-05 0.0071551307 0.0059847879 -0.012959577 -3.5129886 0 785740 -3.5129886 -3.5129886 -9.1040203e-06 -6.0514831e-05 4.2556215e-05 -9.3534457e-06 -3.5129886 0 Loop time of 1.41012 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51286764102 -3.51298863507 -3.51298863507 Force two-norm initial, final = 0.031789 1.42822e-07 Force max component initial, final = 0.0249323 3.30499e-08 Final line search alpha, max atom move = 0.5 1.6525e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 78.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07083 | 0.07083 | 0.07083 | 0.0 | 5.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.03 Other | | 0.2364 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 785740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785740 -3.5112842 -3.5112842 118.24158 -57.336244 67.098297 344.96269 -3.5112842 0 785800 -3.5114047 -3.5114047 -0.41867158 -1.489546 1.7591952 -1.5256639 -3.5114047 0 785900 -3.5114048 -3.5114048 -0.0046278164 0.013042926 -0.0083259557 -0.01860042 -3.5114048 0 786000 -3.5114048 -3.5114048 -0.0006008199 -0.00089166439 -0.00048318811 -0.00042760721 -3.5114048 0 786005 -3.5114048 -3.5114048 3.9641303e-05 3.006953e-05 0.00018705554 -9.820116e-05 -3.5114048 0 Loop time of 1.08861 on 1 procs for 265 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51128422863 -3.5114047636 -3.5114047636 Force two-norm initial, final = 0.0319041 2.09606e-08 Force max component initial, final = 0.0253949 1.37741e-08 Final line search alpha, max atom move = 1 1.37741e-08 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89113 | 0.89113 | 0.89113 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064327 | 0.064327 | 0.064327 | 0.0 | 5.91 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.03 Other | | 0.1327 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 786005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786005 -3.5098774 -3.5098774 105.08038 -50.689338 57.026094 308.90439 -3.5098774 0 786100 -3.5099756 -3.5099756 -0.1940083 -0.23878356 -0.13061 -0.21263134 -3.5099756 0 786200 -3.5099756 -3.5099756 -0.0052357552 -0.012203656 0.0017392819 -0.0052428916 -3.5099756 0 786300 -3.5099756 -3.5099756 4.1661881e-06 -6.0699325e-05 0.00010359324 -3.0395353e-05 -3.5099756 0 786360 -3.5099756 -3.5099756 1.6580403e-08 -1.3421212e-06 1.9838082e-06 -5.9194585e-07 -3.5099756 0 Loop time of 1.47729 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50987737995 -3.50997564563 -3.50997564563 Force two-norm initial, final = 0.0285865 4.36715e-10 Force max component initial, final = 0.0227481 1.46128e-10 Final line search alpha, max atom move = 0.5 7.30639e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 82.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078729 | 0.078729 | 0.078729 | 0.0 | 5.33 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.03 Other | | 0.1814 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 786360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786360 -3.508706 -3.508706 89.412323 -38.749929 46.05364 260.93326 -3.508706 0 786400 -3.5087753 -3.5087753 -9.1726496 -41.287307 11.647883 2.1214746 -3.5087753 0 786500 -3.508776 -3.508776 -0.048544775 -0.021501618 -0.045578496 -0.078554209 -3.508776 0 786600 -3.508776 -3.508776 -3.3794698e-05 -6.295978e-05 -3.773574e-05 -6.8857539e-07 -3.508776 0 786700 -3.508776 -3.508776 -5.4603901e-08 -1.831536e-07 3.36157e-08 -1.4273804e-08 -3.508776 0 786704 -3.508776 -3.508776 -5.2964322e-07 -1.292319e-06 3.2159494e-07 -6.1820564e-07 -3.508776 0 Loop time of 1.43468 on 1 procs for 344 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 = -3.50870595524 -3.50877601577 -3.50877601577 Force two-norm initial, final = 0.0240146 1.11377e-10 Force max component initial, final = 0.0192213 9.52281e-11 Final line search alpha, max atom move = 1 9.52281e-11 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058402 | 0.058402 | 0.058402 | 0.0 | 4.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.03 Other | | 0.1505 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 786704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786704 -3.5078011 -3.5078011 66.060623 -32.05126 32.839444 197.39368 -3.5078011 0 786800 -3.5078435 -3.5078435 -0.49565545 -0.56729022 -0.5383826 -0.38129355 -3.5078435 0 786900 -3.5078435 -3.5078435 -8.6092666e-05 -0.00015706754 -0.00050352785 0.00040231739 -3.5078435 0 787000 -3.5078435 -3.5078435 4.7349279e-07 -2.1077711e-07 -6.8561674e-06 8.4874228e-06 -3.5078435 0 787045 -3.5078435 -3.5078435 -3.8124337e-08 -4.4502006e-07 -1.5017227e-06 1.8323698e-06 -3.5078435 0 Loop time of 1.3846 on 1 procs for 341 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50780112597 -3.50784350681 -3.50784350681 Force two-norm initial, final = 0.0182767 2.96594e-10 Force max component initial, final = 0.0145447 1.35014e-10 Final line search alpha, max atom move = 1 1.35014e-10 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 2.12 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.1797 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 787045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787045 -3.5071762 -3.5071762 44.906832 -23.695021 22.840219 135.5753 -3.5071762 0 787100 -3.5071964 -3.5071964 -1.7736813 -1.8635862 -1.2258335 -2.2316242 -3.5071964 0 787200 -3.5071964 -3.5071964 -0.053259977 -0.0076953661 0.011474979 -0.16355954 -3.5071964 0 787300 -3.5071964 -3.5071964 7.4226972e-05 0.00061270317 0.00013886729 -0.00052888954 -3.5071964 0 787400 -3.5071964 -3.5071964 8.36688e-09 1.0322694e-07 -7.5375434e-08 -2.7508709e-09 -3.5071964 0 787438 -3.5071964 -3.5071964 2.173678e-07 1.9337208e-07 2.6361157e-07 1.9511975e-07 -3.5071964 0 Loop time of 1.57866 on 1 procs for 393 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50717617835 -3.50719640464 -3.50719640464 Force two-norm initial, final = 0.0125868 6.99618e-11 Force max component initial, final = 0.00999183 1.94305e-11 Final line search alpha, max atom move = 1 1.94305e-11 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 80.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090952 | 0.090952 | 0.090952 | 0.0 | 5.76 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.03 Other | | 0.223 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 787438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787438 -3.5068357 -3.5068357 26.182068 -11.07545 12.503873 77.117782 -3.5068357 0 787500 -3.506842 -3.506842 0.25196299 0.28527202 0.45482529 0.015791654 -3.506842 0 787600 -3.506842 -3.506842 0.00064821157 0.00030591277 0.0026719006 -0.0010331787 -3.506842 0 787700 -3.506842 -3.506842 2.6066072e-06 8.5247373e-06 2.8420288e-05 -2.9125203e-05 -3.506842 0 787800 -3.506842 -3.506842 -2.2360309e-08 -8.0095401e-09 -3.3465267e-08 -2.5606121e-08 -3.506842 0 787848 -3.506842 -3.506842 -9.9874387e-10 1.3818262e-09 1.1040958e-09 -5.4821537e-09 -3.506842 0 Loop time of 1.49478 on 1 procs for 410 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50683567238 -3.50684197777 -3.50684197777 Force two-norm initial, final = 0.00704688 4.98036e-13 Force max component initial, final = 0.00568436 4.04088e-13 Final line search alpha, max atom move = 1 4.04088e-13 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.239 | 1.239 | 1.239 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035087 | 0.035087 | 0.035087 | 0.0 | 2.35 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.03 Other | | 0.2201 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109162 ave 109162 max 109162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109162 Ave neighs/atom = 941.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 787848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787848 -3.5067796 -3.5067796 4.6163282 -2.1205461 2.2243433 13.745188 -3.5067796 0 787900 -3.5067798 -3.5067798 -0.06237488 -0.0620856 -0.049778461 -0.075260578 -3.5067798 0 788000 -3.5067798 -3.5067798 0.0001746353 0.00018959016 0.00056484415 -0.00023052842 -3.5067798 0 788100 -3.5067798 -3.5067798 -6.4388658e-06 -4.7711385e-05 -2.4756016e-05 5.3150803e-05 -3.5067798 0 788190 -3.5067798 -3.5067798 -1.0160175e-06 -7.4160286e-07 -1.183241e-06 -1.1232086e-06 -3.5067798 0 Loop time of 1.12354 on 1 procs for 342 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 = -3.50677962798 -3.50677983594 -3.50677983594 Force two-norm initial, final = 0.00126327 1.65302e-10 Force max component initial, final = 0.00101324 8.72253e-11 Final line search alpha, max atom move = 1 8.72253e-11 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9795 | 0.9795 | 0.9795 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0412 | 0.0412 | 0.0412 | 0.0 | 3.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.04 Other | | 0.1023 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 788190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788190 -3.5070078 -3.5070078 -16.849505 6.9272232 -8.0823712 -49.393365 -3.5070078 0 788200 -3.50701 -3.50701 0.37491583 -1.1186909 2.5377436 -0.29430521 -3.50701 0 788300 -3.5070103 -3.5070103 0.13050682 0.24482909 0.035821657 0.11086972 -3.5070103 0 788400 -3.5070103 -3.5070103 5.5069624e-06 1.7424e-05 2.0321845e-07 -1.1063307e-06 -3.5070103 0 788500 -3.5070103 -3.5070103 -3.1739396e-07 -5.3074677e-07 -6.8483734e-06 6.4269383e-06 -3.5070103 0 788600 -3.5070103 -3.5070103 2.0720161e-07 4.119374e-07 5.5807788e-08 1.5385965e-07 -3.5070103 0 788700 -3.5070103 -3.5070103 1.283016e-09 2.217155e-09 -1.8817028e-10 1.8200632e-09 -3.5070103 0 788711 -3.5070103 -3.5070103 -2.2866483e-10 -6.6708429e-10 -3.0200721e-10 2.8309701e-10 -3.5070103 0 Loop time of 1.86178 on 1 procs for 521 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50700775935 -3.50701031104 -3.50701031104 Force two-norm initial, final = 0.00446389 8.88534e-14 Force max component initial, final = 0.00364115 4.91726e-14 Final line search alpha, max atom move = 1 4.91726e-14 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 80.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 5.71 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.04 Other | | 0.259 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 788711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788711 -3.5075204 -3.5075204 -33.399476 19.397542 -16.847844 -102.74813 -3.5075204 0 788800 -3.5075329 -3.5075329 -0.086190552 -0.07818296 0.13603411 -0.3164228 -3.5075329 0 788900 -3.5075329 -3.5075329 -0.010518186 -0.011550307 -0.013770875 -0.0062333771 -3.5075329 0 789000 -3.5075329 -3.5075329 -4.079807e-05 -4.9111424e-05 -9.3457821e-05 2.0175034e-05 -3.5075329 0 789067 -3.5075329 -3.5075329 1.7972144e-08 -7.4560593e-08 7.972025e-08 4.8756775e-08 -3.5075329 0 Loop time of 1.48161 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50752039347 -3.5075328885 -3.5075328885 Force two-norm initial, final = 0.00954907 2.35186e-10 Force max component initial, final = 0.00757391 4.32087e-11 Final line search alpha, max atom move = 0.5 2.16043e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 81.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063384 | 0.063384 | 0.063384 | 0.0 | 4.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.03 Other | | 0.2083 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 789067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789067 -3.508314 -3.508314 -54.740419 23.872484 -25.941891 -162.15185 -3.508314 0 789100 -3.5083434 -3.5083434 4.2984466 5.8489363 -10.980277 18.02668 -3.5083434 0 789200 -3.5083442 -3.5083442 -0.051127133 -0.26828953 0.076264286 0.038643842 -3.5083442 0 789300 -3.5083442 -3.5083442 -0.0010526369 -0.0013733178 -0.0011625737 -0.00062201905 -3.5083442 0 789397 -3.5083442 -3.5083442 -4.4029411e-06 -9.0607017e-06 4.5265732e-06 -8.6746947e-06 -3.5083442 0 Loop time of 1.32518 on 1 procs for 330 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50831396657 -3.50834423594 -3.50834423594 Force two-norm initial, final = 0.0148602 1.0308e-09 Force max component initial, final = 0.0119514 6.67676e-10 Final line search alpha, max atom move = 1 6.67676e-10 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 80.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080921 | 0.080921 | 0.080921 | 0.0 | 6.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.03 Other | | 0.1795 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 789397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789397 -3.5093789 -3.5093789 -71.868085 33.487703 -34.992057 -214.0999 -3.5093789 0 789400 -3.5094121 -3.5094121 -41.712515 -201.10279 -17.532608 93.497848 -3.5094121 0 789500 -3.5094324 -3.5094324 0.017891003 0.36118393 0.37112899 -0.67863992 -3.5094324 0 789600 -3.5094324 -3.5094324 0.015594317 0.013306758 0.01597983 0.017496362 -3.5094324 0 789700 -3.5094324 -3.5094324 -2.3235205e-05 0.00052871722 -0.00035694134 -0.0002414815 -3.5094324 0 789760 -3.5094324 -3.5094324 6.4461626e-08 1.4133373e-06 -2.0386284e-06 8.1867603e-07 -3.5094324 0 Loop time of 1.50935 on 1 procs for 363 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50937887655 -3.50943238758 -3.50943238758 Force two-norm initial, final = 0.0196451 4.58951e-10 Force max component initial, final = 0.0157773 1.50197e-10 Final line search alpha, max atom move = 0.5 7.50985e-11 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 2.06 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.03 Other | | 0.1165 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109154 ave 109154 max 109154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109154 Ave neighs/atom = 940.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 789760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789760 -3.5106904 -3.5106904 -88.072076 39.916863 -45.80399 -258.3291 -3.5106904 0 789800 -3.510769 -3.510769 -7.8026409 10.07383 -1.092655 -32.389098 -3.510769 0 789900 -3.5107698 -3.5107698 0.00062814637 0.025764582 0.031859311 -0.055739454 -3.5107698 0 790000 -3.5107698 -3.5107698 0.0028353342 0.0019887527 0.0038876724 0.0026295775 -3.5107698 0 790089 -3.5107698 -3.5107698 1.6275167e-06 4.2756181e-06 1.0391962e-05 -9.7850299e-06 -3.5107698 0 Loop time of 1.3491 on 1 procs for 329 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51069036321 -3.51076983284 -3.51076983284 Force two-norm initial, final = 0.0237705 2.24464e-09 Force max component initial, final = 0.019032 7.6542e-10 Final line search alpha, max atom move = 1 7.6542e-10 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 80.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068075 | 0.068075 | 0.068075 | 0.0 | 5.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.03 Other | | 0.1911 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 790089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790089 -3.5121983 -3.5121983 -99.806068 46.97424 -55.120201 -291.27224 -3.5121983 0 790100 -3.5122842 -3.5122842 -42.289624 -40.929305 -88.093765 2.1541977 -3.5122842 0 790200 -3.512301 -3.512301 1.1275609 2.8919281 1.0735589 -0.5828042 -3.512301 0 790300 -3.5123011 -3.5123011 0.032760964 0.10053981 0.01151443 -0.013771343 -3.5123011 0 790400 -3.5123011 -3.5123011 0.0021560743 0.0070416939 -6.6092847e-05 -0.00050737817 -3.5123011 0 790444 -3.5123011 -3.5123011 -1.0427927e-05 0.0005063612 -7.7834718e-06 -0.00052986151 -3.5123011 0 Loop time of 1.48427 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51219825207 -3.5123010554 -3.5123010554 Force two-norm initial, final = 0.0268807 1.65333e-07 Force max component initial, final = 0.0214528 3.95919e-08 Final line search alpha, max atom move = 0.5 1.97959e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 6.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.03 Other | | 0.1094 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 790444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790444 -3.51381 -3.51381 -102.5685 55.367219 -61.644378 -301.42835 -3.51381 0 790500 -3.5139226 -3.5139226 -5.0278841 -8.0959589 6.0936072 -13.081301 -3.5139226 0 790600 -3.5139228 -3.5139228 0.076952103 0.4504826 -0.24420662 0.024580337 -3.5139228 0 790700 -3.5139228 -3.5139228 0.013721128 -0.00034893252 0.029099452 0.012412866 -3.5139228 0 790799 -3.5139228 -3.5139228 7.0027799e-07 -4.681528e-05 8.9504778e-05 -4.0588664e-05 -3.5139228 0 Loop time of 1.46813 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51380999532 -3.51392278722 -3.51392278722 Force two-norm initial, final = 0.0280582 7.94126e-08 Force max component initial, final = 0.0221934 1.55542e-08 Final line search alpha, max atom move = 0.5 7.77711e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1371 | 1.1371 | 1.1371 | 0.0 | 77.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 7.54 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.03 Other | | 0.2198 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 790799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790799 -3.515352 -3.515352 -96.332363 60.169737 -67.187367 -281.97946 -3.515352 0 790800 -3.5153609 -3.5153609 99.912998 99.209187 81.597018 118.93279 -3.5153609 0 790900 -3.5154521 -3.5154521 -2.6390541 1.952132 -7.85221 -2.0170842 -3.5154521 0 791000 -3.5154522 -3.5154522 -0.16363514 -0.2691927 -0.098833891 -0.12287884 -3.5154522 0 791100 -3.5154522 -3.5154522 -0.0025556241 -0.0041302998 -0.0019807289 -0.0015558436 -3.5154522 0 791171 -3.5154522 -3.5154522 8.6010215e-05 -0.00010221612 1.2360203e-05 0.00034788656 -3.5154522 0 Loop time of 1.53156 on 1 procs for 372 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51535203016 -3.51545220773 -3.51545220773 Force two-norm initial, final = 0.0265454 6.34483e-08 Force max component initial, final = 0.0207545 2.56072e-08 Final line search alpha, max atom move = 0.5 1.28036e-08 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046624 | 0.046624 | 0.046624 | 0.0 | 3.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.03 Other | | 0.1665 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 791171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791171 -3.5165665 -3.5165665 -74.385101 63.035476 -68.237375 -217.9534 -3.5165665 0 791200 -3.516624 -3.516624 -9.0235135 -29.333581 -3.651491 5.9145319 -3.516624 0 791300 -3.5166265 -3.5166265 -0.62086071 -0.19546176 -0.34365484 -1.3234655 -3.5166265 0 791400 -3.5166265 -3.5166265 0.0092594737 0.023197051 0.010794924 -0.0062135539 -3.5166265 0 791500 -3.5166265 -3.5166265 0.00071538044 -2.4574591e-05 0.00053315333 0.0016375626 -3.5166265 0 791526 -3.5166265 -3.5166265 -1.1246672e-06 -6.1159593e-05 1.8835461e-05 3.8950131e-05 -3.5166265 0 Loop time of 1.48842 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51656647462 -3.51662649945 -3.51662649945 Force two-norm initial, final = 0.0210653 1.41224e-08 Force max component initial, final = 0.0160371 4.4983e-09 Final line search alpha, max atom move = 0.5 2.24915e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031246 | 0.031246 | 0.031246 | 0.0 | 2.10 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.03 Other | | 0.2178 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 791526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791526 -3.5171249 -3.5171249 -32.17722 64.43774 -62.374618 -98.594781 -3.5171249 0 791600 -3.5171375 -3.5171375 0.01590005 1.1319079 -0.19793645 -0.8862713 -3.5171375 0 791700 -3.5171375 -3.5171375 -0.030288252 0.027858394 0.022100317 -0.14082347 -3.5171375 0 791800 -3.5171375 -3.5171375 -0.00032846359 -0.00081716288 0.0004861365 -0.00065436439 -3.5171375 0 791900 -3.5171375 -3.5171375 -2.5200278e-05 -5.0681487e-05 -1.2121276e-05 -1.2798071e-05 -3.5171375 0 792000 -3.5171375 -3.5171375 -2.2980174e-08 -5.4313829e-08 -4.5011952e-08 3.038526e-08 -3.5171375 0 792008 -3.5171375 -3.5171375 -1.7766636e-07 1.8525678e-08 -7.0220207e-07 1.5067733e-07 -3.5171375 0 Loop time of 1.99741 on 1 procs for 482 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51712490532 -3.51713754499 -3.51713754499 Force two-norm initial, final = 0.0111896 5.40042e-11 Force max component initial, final = 0.00725302 5.16584e-11 Final line search alpha, max atom move = 1 5.16584e-11 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6153 | 1.6153 | 1.6153 | 0.0 | 80.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053994 | 0.053994 | 0.053994 | 0.0 | 2.70 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.03 Other | | 0.3274 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 792008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792008 -3.5167515 -3.5167515 26.007537 59.363103 -50.953738 69.613246 -3.5167515 0 792100 -3.5167575 -3.5167575 -0.084943502 -0.0095626555 -0.027825072 -0.21744278 -3.5167575 0 792200 -3.5167575 -3.5167575 -0.012581896 -0.03317204 -0.0083089221 0.0037352751 -3.5167575 0 792300 -3.5167575 -3.5167575 0.00063088269 3.7918297e-05 0.0006824187 0.0011723111 -3.5167575 0 792369 -3.5167575 -3.5167575 5.56545e-07 -3.8897183e-06 -1.5886679e-06 7.1480213e-06 -3.5167575 0 Loop time of 1.52165 on 1 procs for 361 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51675148951 -3.51675751378 -3.51675751378 Force two-norm initial, final = 0.00860078 6.39431e-09 Force max component initial, final = 0.00512054 1.26842e-09 Final line search alpha, max atom move = 0.5 6.34208e-10 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 78.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 6.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.03 Other | | 0.2174 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 792369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792369 -3.5154042 -3.5154042 92.163305 49.961178 -31.538631 258.06737 -3.5154042 0 792400 -3.5154757 -3.5154757 1.59506 13.781482 -24.492041 15.495739 -3.5154757 0 792500 -3.5154772 -3.5154772 0.015874578 0.09904727 -0.02217383 -0.029249705 -3.5154772 0 792600 -3.5154772 -3.5154772 0.0075529489 0.0058914072 0.0057161323 0.011051307 -3.5154772 0 792700 -3.5154772 -3.5154772 -6.1530949e-05 -0.0005396706 -0.00015101785 0.00050609561 -3.5154772 0 792800 -3.5154772 -3.5154772 6.2493265e-05 0.00013212527 -3.7008114e-05 9.2362636e-05 -3.5154772 0 792900 -3.5154772 -3.5154772 1.9918247e-06 -5.2080283e-07 3.3418399e-06 3.1544369e-06 -3.5154772 0 793000 -3.5154772 -3.5154772 2.1521539e-08 3.719376e-08 -2.2325501e-08 4.9696358e-08 -3.5154772 0 793036 -3.5154772 -3.5154772 4.8002343e-09 1.390352e-08 2.6191511e-09 -2.1219686e-09 -3.5154772 0 Loop time of 2.74001 on 1 procs for 667 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51540421823 -3.51547720801 -3.51547720801 Force two-norm initial, final = 0.0240016 1.06735e-12 Force max component initial, final = 0.018984 1.02303e-12 Final line search alpha, max atom move = 1 1.02303e-12 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2192 | 2.2192 | 2.2192 | 0.0 | 80.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 4.02 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.03 Other | | 0.4095 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 793036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793036 -3.5133356 -3.5133356 143.8327 31.561908 -14.480537 414.41672 -3.5133356 0 793100 -3.513515 -3.513515 4.5463895 10.188822 -0.37861599 3.8289625 -3.513515 0 793200 -3.5135152 -3.5135152 0.055912404 0.069376766 -0.29332745 0.39168789 -3.5135152 0 793300 -3.5135152 -3.5135152 -0.00041714517 -0.0017873562 -0.0016229069 0.0021588276 -3.5135152 0 793400 -3.5135152 -3.5135152 -7.0328845e-05 -0.00020990196 -7.7979109e-05 7.6894534e-05 -3.5135152 0 793500 -3.5135152 -3.5135152 -7.9828177e-06 -4.2670954e-06 -7.0032295e-06 -1.2678128e-05 -3.5135152 0 793600 -3.5135152 -3.5135152 -1.837719e-09 -5.2529888e-09 -4.7430363e-09 4.4828681e-09 -3.5135152 0 793640 -3.5135152 -3.5135152 7.9647231e-10 1.7965663e-09 7.4282395e-10 -1.4997326e-10 -3.5135152 0 Loop time of 2.59227 on 1 procs for 604 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51333557398 -3.51351516436 -3.51351516436 Force two-norm initial, final = 0.0379729 1.50433e-13 Force max component initial, final = 0.030493 1.32255e-13 Final line search alpha, max atom move = 1 1.32255e-13 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1885 | 2.1885 | 2.1885 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 4.89 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.03 Other | | 0.276 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 793640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793640 -3.5109288 -3.5109288 173.21221 9.4286561 -0.75072118 510.95868 -3.5109288 0 793700 -3.51119 -3.51119 0.31645995 -4.5237696 0.66125978 4.8118897 -3.51119 0 793800 -3.5111908 -3.5111908 0.052312918 0.26410652 -0.019828056 -0.087339705 -3.5111908 0 793900 -3.5111908 -3.5111908 -0.00023052208 -0.00025710322 -0.00023605228 -0.00019841073 -3.5111908 0 793996 -3.5111908 -3.5111908 -1.84742e-08 2.0284467e-09 -1.0447902e-07 4.7027974e-08 -3.5111908 0 Loop time of 1.49364 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51092882914 -3.51119078712 -3.51119078712 Force two-norm initial, final = 0.0465889 1.55295e-10 Force max component initial, final = 0.0376114 2.96007e-11 Final line search alpha, max atom move = 0.5 1.48003e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031094 | 0.031094 | 0.031094 | 0.0 | 2.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.03 Other | | 0.2033 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 793996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793996 -3.5084957 -3.5084957 183.18538 -7.2534181 8.5097702 548.29978 -3.5084957 0 794000 -3.5087028 -3.5087028 -186.77723 -205.35532 -192.25489 -162.72148 -3.5087028 0 794100 -3.5087871 -3.5087871 -0.61669716 -3.3711328 0.56988602 0.95115535 -3.5087871 0 794200 -3.5087872 -3.5087872 -0.10285643 -0.004616228 -0.085687319 -0.21826574 -3.5087872 0 794300 -3.5087872 -3.5087872 -0.0039141406 0.0016056062 -0.0038141919 -0.0095338362 -3.5087872 0 794400 -3.5087872 -3.5087872 0.00014709113 0.00029284709 -0.00017493465 0.00032336095 -3.5087872 0 794500 -3.5087872 -3.5087872 2.3966387e-05 3.7327881e-05 1.4352016e-05 2.0219265e-05 -3.5087872 0 794600 -3.5087872 -3.5087872 8.540243e-07 3.273022e-06 -7.1043265e-07 -5.1645044e-10 -3.5087872 0 794700 -3.5087872 -3.5087872 9.2674281e-10 6.4454023e-08 9.6430988e-11 -6.1770226e-08 -3.5087872 0 794713 -3.5087872 -3.5087872 9.7386708e-10 -3.7609381e-09 2.786262e-09 3.8962774e-09 -3.5087872 0 Loop time of 2.88817 on 1 procs for 717 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50849570535 -3.50878715184 -3.50878715184 Force two-norm initial, final = 0.0497397 1.66846e-12 Force max component initial, final = 0.0403796 4.06673e-13 Final line search alpha, max atom move = 0.5 2.03337e-13 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4566 | 2.4566 | 2.4566 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 3.60 Output | 0.015884 | 0.015884 | 0.015884 | 0.0 | 0.55 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.03 Other | | 0.3109 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 794713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794713 -3.5062168 -3.5062168 177.45991 -17.701755 12.563124 537.51837 -3.5062168 0 794800 -3.5064916 -3.5064916 -1.6536373 -3.242301 -1.4385682 -0.28004278 -3.5064916 0 794900 -3.5064917 -3.5064917 0.72106391 0.63684908 0.93316678 0.59317587 -3.5064917 0 795000 -3.5064917 -3.5064917 -0.0023038576 -0.0012819661 -0.0030065128 -0.0026230938 -3.5064917 0 795025 -3.5064917 -3.5064917 -0.0018190343 -0.0026709457 -0.0025900135 -0.00019614363 -3.5064917 0 Loop time of 1.19753 on 1 procs for 312 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50621675547 -3.50649170618 -3.50649170618 Force two-norm initial, final = 0.0485511 3.09768e-07 Force max component initial, final = 0.0396064 1.96929e-07 Final line search alpha, max atom move = 1 1.96929e-07 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053467 | 0.053467 | 0.053467 | 0.0 | 4.46 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.03 Other | | 0.1143 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109186 ave 109186 max 109186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109186 Ave neighs/atom = 941.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 795025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795025 -3.5041782 -3.5041782 163.20859 -24.392183 13.824117 500.19382 -3.5041782 0 795100 -3.5044125 -3.5044125 4.6950272 4.4148273 4.8564856 4.8137686 -3.5044125 0 795200 -3.5044126 -3.5044126 0.099171418 0.31663429 -0.12683291 0.10771287 -3.5044126 0 795300 -3.5044126 -3.5044126 -0.020523557 -0.010947909 -0.0015084271 -0.049114335 -3.5044126 0 795380 -3.5044126 -3.5044126 -0.0010257929 0.00016459064 -0.0013692915 -0.0018726778 -3.5044126 0 Loop time of 0.741263 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5041782325 -3.50441262097 -3.50441262097 Force two-norm initial, final = 0.0449057 5.11301e-07 Force max component initial, final = 0.0368755 1.38054e-07 Final line search alpha, max atom move = 0.5 6.90272e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61748 | 0.61748 | 0.61748 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 4.16 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.06 Other | | 0.0924 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 795380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795380 -3.5024231 -3.5024231 141.32639 -28.010542 14.049573 437.94015 -3.5024231 0 795400 -3.502592 -3.502592 -6.9463615 32.978276 -89.62206 35.804699 -3.502592 0 795500 -3.5026048 -3.5026048 0.12259013 1.3993693 -1.1465234 0.11492451 -3.5026048 0 795600 -3.5026049 -3.5026049 -0.051465732 -0.48673543 0.0077933104 0.32454492 -3.5026049 0 795700 -3.5026049 -3.5026049 -0.005965407 -0.01017326 -0.00238178 -0.0053411812 -3.5026049 0 795742 -3.5026049 -3.5026049 6.4854258e-06 8.9193687e-06 1.3336847e-05 -2.7999388e-06 -3.5026049 0 Loop time of 0.877116 on 1 procs for 362 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50242310014 -3.50260485411 -3.50260485411 Force two-norm initial, final = 0.0392936 6.79837e-08 Force max component initial, final = 0.0323024 1.44942e-08 Final line search alpha, max atom move = 0.5 7.24709e-09 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72477 | 0.72477 | 0.72477 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057172 | 0.057172 | 0.057172 | 0.0 | 6.52 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.09462 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 795742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795742 -3.5009495 -3.5009495 117.95403 -29.010618 10.822588 372.05013 -3.5009495 0 795800 -3.5010815 -3.5010815 2.7633829 3.2261784 1.2063795 3.8575908 -3.5010815 0 795900 -3.5010816 -3.5010816 -0.0018806004 -0.0079975806 -0.0023346797 0.0046904592 -3.5010816 0 796000 -3.5010816 -3.5010816 -7.0065273e-06 -3.6214163e-05 -2.9723261e-06 1.8166907e-05 -3.5010816 0 796088 -3.5010816 -3.5010816 -9.7677162e-08 6.3329184e-07 -3.1572609e-07 -6.1059723e-07 -3.5010816 0 Loop time of 0.834847 on 1 procs for 346 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 = -3.50094946964 -3.50108163355 -3.50108163355 Force two-norm initial, final = 0.0333055 6.98603e-11 Force max component initial, final = 0.0274547 4.67531e-11 Final line search alpha, max atom move = 1 4.67531e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71522 | 0.71522 | 0.71522 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029563 | 0.029563 | 0.029563 | 0.0 | 3.54 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.05 Other | | 0.08957 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 796088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796088 -3.4997532 -3.4997532 95.178899 -27.156196 9.6642025 303.02869 -3.4997532 0 796100 -3.4998297 -3.4998297 11.01824 7.8640422 -1.1555291 26.346206 -3.4998297 0 796200 -3.4998422 -3.4998422 -0.36449112 -1.8146266 0.054308917 0.66684434 -3.4998422 0 796300 -3.4998422 -3.4998422 -0.0038541013 -0.005086614 -0.0046309304 -0.0018447594 -3.4998422 0 796400 -3.4998422 -3.4998422 -4.9487961e-05 -2.6909475e-05 -4.1506886e-05 -8.0047523e-05 -3.4998422 0 796443 -3.4998422 -3.4998422 -1.700357e-08 -4.5698973e-07 6.223776e-07 -2.1639858e-07 -3.4998422 0 Loop time of 0.85742 on 1 procs for 355 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49975318744 -3.49984224732 -3.49984224732 Force two-norm initial, final = 0.0271069 1.55587e-10 Force max component initial, final = 0.0223702 4.59585e-11 Final line search alpha, max atom move = 0.5 2.29792e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70242 | 0.70242 | 0.70242 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 4.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.05 Other | | 0.1167 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 796443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796443 -3.4988246 -3.4988246 75.260964 -20.160664 8.7333059 237.21025 -3.4988246 0 796500 -3.4988794 -3.4988794 1.9410602 1.3857097 3.2755052 1.1619658 -3.4988794 0 796600 -3.4988795 -3.4988795 0.26656586 0.40679301 -0.090673059 0.48357762 -3.4988795 0 796700 -3.4988795 -3.4988795 -0.0045727393 -0.034286633 0.00090375426 0.01966466 -3.4988795 0 796799 -3.4988795 -3.4988795 2.870214e-06 2.3963081e-05 1.3704568e-06 -1.6722896e-05 -3.4988795 0 Loop time of 0.744195 on 1 procs for 356 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49882463268 -3.49887949445 -3.49887949445 Force two-norm initial, final = 0.0211375 5.15279e-08 Force max component initial, final = 0.017517 1.17736e-08 Final line search alpha, max atom move = 0.5 5.88679e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61491 | 0.61491 | 0.61491 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 4.05 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.05 Other | | 0.09865 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 796799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796799 -3.4981562 -3.4981562 52.61962 -17.7018 5.3841006 170.17656 -3.4981562 0 796800 -3.498159 -3.498159 -63.366264 -49.974085 -49.208234 -90.916475 -3.498159 0 796900 -3.4981849 -3.4981849 -0.80106735 -0.37959892 -0.98867763 -1.0349255 -3.4981849 0 797000 -3.4981849 -3.4981849 -0.063957603 -0.0075905079 -0.088864762 -0.095417539 -3.4981849 0 797100 -3.4981849 -3.4981849 -0.00085703807 0.000268154 -0.0012955435 -0.0015437247 -3.4981849 0 797154 -3.4981849 -3.4981849 -1.5241747e-07 -7.694692e-06 1.5531791e-05 -8.2943515e-06 -3.4981849 0 Loop time of 1.47539 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49815619442 -3.49818492254 -3.49818492254 Force two-norm initial, final = 0.0151663 7.40605e-09 Force max component initial, final = 0.0125701 1.47178e-09 Final line search alpha, max atom move = 0.5 7.35891e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032236 | 0.032236 | 0.032236 | 0.0 | 2.18 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.03 Other | | 0.2089 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 797154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797154 -3.4977381 -3.4977381 32.393288 -12.047321 3.054969 106.17222 -3.4977381 0 797200 -3.4977493 -3.4977493 4.9124518 3.085153 5.1261525 6.5260498 -3.4977493 0 797300 -3.4977495 -3.4977495 0.17345468 0.13212382 0.19726327 0.19097696 -3.4977495 0 797400 -3.4977495 -3.4977495 0.028548372 0.039308551 0.029326404 0.017010161 -3.4977495 0 797500 -3.4977495 -3.4977495 0.00022903116 0.00032455507 0.00024982171 0.00011271669 -3.4977495 0 797509 -3.4977495 -3.4977495 -7.6786274e-07 7.3888329e-05 -5.7509078e-05 -1.868284e-05 -3.4977495 0 Loop time of 0.655463 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49773813218 -3.49774945503 -3.49774945503 Force two-norm initial, final = 0.00944977 1.51421e-08 Force max component initial, final = 0.00784393 5.45954e-09 Final line search alpha, max atom move = 0.5 2.72977e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55077 | 0.55077 | 0.55077 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027039 | 0.027039 | 0.027039 | 0.0 | 4.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.06 Other | | 0.07718 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 797509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797509 -3.4975671 -3.4975671 15.564279 -1.958221 3.6809378 44.970119 -3.4975671 0 797600 -3.4975691 -3.4975691 -0.021265537 -0.023406314 -0.073404793 0.033014497 -3.4975691 0 797700 -3.4975691 -3.4975691 4.808634e-05 -0.00055984424 0.00015803288 0.00054607038 -3.4975691 0 797742 -3.4975691 -3.4975691 -1.5701461e-05 -2.342643e-05 2.7135038e-05 -5.0812991e-05 -3.4975691 0 Loop time of 0.988055 on 1 procs for 233 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4975670881 -3.49756911145 -3.49756911145 Force two-norm initial, final = 0.00397232 5.5121e-09 Force max component initial, final = 0.00332276 3.7545e-09 Final line search alpha, max atom move = 1 3.7545e-09 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84144 | 0.84144 | 0.84144 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035319 | 0.035319 | 0.035319 | 0.0 | 3.57 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.04 Other | | 0.1109 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 797742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797742 -3.4976413 -3.4976413 -4.9068501 2.3393961 -0.58203848 -16.477908 -3.4976413 0 797800 -3.4976416 -3.4976416 -0.27741791 -0.31786874 -0.36593439 -0.14845061 -3.4976416 0 797900 -3.4976416 -3.4976416 -0.067590922 -0.069836855 -0.081544672 -0.051391241 -3.4976416 0 798000 -3.4976416 -3.4976416 -0.0013492303 -0.0013319559 -0.001322056 -0.0013936791 -3.4976416 0 798097 -3.4976416 -3.4976416 -1.8195348e-07 8.6841011e-06 -8.4580308e-06 -7.7193075e-07 -3.4976416 0 Loop time of 1.31639 on 1 procs for 355 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49764128897 -3.49764157756 -3.49764157756 Force two-norm initial, final = 0.00147673 1.70556e-09 Force max component initial, final = 0.00121759 6.41675e-10 Final line search alpha, max atom move = 0.5 3.20837e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 82.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031688 | 0.031688 | 0.031688 | 0.0 | 2.41 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.03 Other | | 0.2003 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 798097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798097 -3.4979601 -3.4979601 -22.56485 8.8640751 -1.179223 -75.379402 -3.4979601 0 798100 -3.4979641 -3.4979641 -5.726705 -32.87998 -4.7337736 20.433638 -3.4979641 0 798200 -3.4979662 -3.4979662 0.12372613 0.065705681 -0.28661371 0.59208641 -3.4979662 0 798300 -3.4979662 -3.4979662 0.058334363 0.1380756 0.089228795 -0.052301306 -3.4979662 0 798400 -3.4979662 -3.4979662 -0.00090178964 -0.0005667267 -0.00111446 -0.0010241822 -3.4979662 0 798405 -3.4979662 -3.4979662 0.00032794248 0.00030567888 2.0943744e-05 0.00065720481 -3.4979662 0 Loop time of 1.27758 on 1 procs for 308 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49796008972 -3.49796615254 -3.49796615254 Force two-norm initial, final = 0.00671197 5.94701e-08 Force max component initial, final = 0.00556985 4.85615e-08 Final line search alpha, max atom move = 1 4.85615e-08 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98443 | 0.98443 | 0.98443 | 0.0 | 77.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084522 | 0.084522 | 0.084522 | 0.0 | 6.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.03 Other | | 0.2081 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 798405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798405 -3.4985284 -3.4985284 -40.69706 14.543054 -3.5616633 -133.07257 -3.4985284 0 798500 -3.4985476 -3.4985476 -0.146674 -0.87708755 -0.42387331 0.86093888 -3.4985476 0 798600 -3.4985476 -3.4985476 -0.0032015923 -0.0043831969 -0.0036322205 -0.0015893594 -3.4985476 0 798700 -3.4985476 -3.4985476 -7.479217e-05 -0.00040965717 0.00016759832 1.7682343e-05 -3.4985476 0 798760 -3.4985476 -3.4985476 7.9630502e-08 1.1217874e-06 -1.7968297e-06 9.1393385e-07 -3.4985476 0 Loop time of 1.42853 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49852842174 -3.49854761805 -3.49854761805 Force two-norm initial, final = 0.0118443 1.40072e-09 Force max component initial, final = 0.00983197 3.90188e-10 Final line search alpha, max atom move = 0.5 1.95094e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076115 | 0.076115 | 0.076115 | 0.0 | 5.33 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.03 Other | | 0.1697 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108794 ave 108794 max 108794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108794 Ave neighs/atom = 937.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 798760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798760 -3.4993519 -3.4993519 -60.117795 16.049688 -6.2760469 -190.12702 -3.4993519 0 798800 -3.4993913 -3.4993913 -0.14093695 -0.18876592 4.1489114 -4.3829563 -3.4993913 0 798900 -3.4993917 -3.4993917 0.063150465 0.10648042 0.038636494 0.044334477 -3.4993917 0 799000 -3.4993917 -3.4993917 0.00018396959 5.1635934e-05 -0.00012957873 0.00062985156 -3.4993917 0 799100 -3.4993917 -3.4993917 -1.6584445e-06 -5.1230607e-06 1.1609661e-07 3.1630465e-08 -3.4993917 0 799115 -3.4993917 -3.4993917 -1.2995576e-09 -1.7480063e-07 2.0614551e-07 -3.5243561e-08 -3.4993917 0 Loop time of 1.36375 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49935187616 -3.49939173402 -3.49939173402 Force two-norm initial, final = 0.0169005 6.40916e-11 Force max component initial, final = 0.0140452 1.52253e-11 Final line search alpha, max atom move = 0.5 7.61266e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 80.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078335 | 0.078335 | 0.078335 | 0.0 | 5.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.03 Other | | 0.1812 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108858 ave 108858 max 108858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108858 Ave neighs/atom = 938.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 799115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799115 -3.5004403 -3.5004403 -77.841429 20.323912 -8.7432025 -245.105 -3.5004403 0 799200 -3.5005079 -3.5005079 -0.62410592 -0.24823294 0.71226707 -2.3363519 -3.5005079 0 799300 -3.5005079 -3.5005079 -0.030879544 -0.062056672 0.0015442279 -0.032126188 -3.5005079 0 799400 -3.5005079 -3.5005079 -0.00059083243 -0.0011399137 0.00035933944 -0.00099192306 -3.5005079 0 799471 -3.5005079 -3.5005079 -3.9631411e-08 1.3603979e-06 -2.1230685e-06 6.4377635e-07 -3.5005079 0 Loop time of 1.20864 on 1 procs for 356 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50044025655 -3.50050792536 -3.50050792536 Force two-norm initial, final = 0.0218206 6.67141e-09 Force max component initial, final = 0.0181024 1.43649e-09 Final line search alpha, max atom move = 0.5 7.18245e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 3.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.04 Other | | 0.1572 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 799471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799471 -3.5018018 -3.5018018 -94.887231 22.778621 -9.397535 -298.04278 -3.5018018 0 799500 -3.5019011 -3.5019011 -7.5016347 -9.3162901 -12.914849 -0.27376494 -3.5019011 0 799600 -3.5019041 -3.5019041 0.30020413 -0.72791989 -0.24449147 1.8730237 -3.5019041 0 799700 -3.5019041 -3.5019041 0.18615018 0.16444667 0.24276567 0.1512382 -3.5019041 0 799800 -3.5019041 -3.5019041 0.0053645237 0.00052009129 -0.00088582394 0.016459304 -3.5019041 0 799900 -3.5019041 -3.5019041 -0.00011726033 -0.0003103049 -0.00012763591 8.6159801e-05 -3.5019041 0 800000 -3.5019041 -3.5019041 1.2337152e-06 2.2049762e-06 2.5471331e-06 -1.0509638e-06 -3.5019041 0 800100 -3.5019041 -3.5019041 -7.1319234e-09 -1.5353601e-08 -2.1947939e-08 1.590577e-08 -3.5019041 0 800113 -3.5019041 -3.5019041 -2.5721032e-09 -6.4177574e-09 -4.0499719e-09 2.7514199e-09 -3.5019041 0 Loop time of 2.59023 on 1 procs for 642 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50180178885 -3.50190409574 -3.50190409574 Force two-norm initial, final = 0.0265748 8.4529e-13 Force max component initial, final = 0.0220055 4.73651e-13 Final line search alpha, max atom move = 1 4.73651e-13 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0664 | 2.0664 | 2.0664 | 0.0 | 79.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11467 | 0.11467 | 0.11467 | 0.0 | 4.43 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.03 Other | | 0.4081 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 800113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800113 -3.5034429 -3.5034429 -111.37332 23.393401 -10.754284 -346.75906 -3.5034429 0 800200 -3.5035856 -3.5035856 -0.42596143 -0.94093533 0.69853721 -1.0354862 -3.5035856 0 800300 -3.5035856 -3.5035856 0.00013683582 -0.011152276 -0.0019772608 0.013540044 -3.5035856 0 800400 -3.5035856 -3.5035856 -2.2545209e-05 0.00022310607 -0.00026715664 -2.358505e-05 -3.5035856 0 800469 -3.5035856 -3.5035856 -4.6059312e-08 -4.1003921e-08 -5.5008194e-08 -4.216582e-08 -3.5035856 0 Loop time of 0.884965 on 1 procs for 356 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50344291876 -3.50358559978 -3.50358559978 Force two-norm initial, final = 0.0310125 4.84872e-10 Force max component initial, final = 0.025593 1.10151e-10 Final line search alpha, max atom move = 0.5 5.50755e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75009 | 0.75009 | 0.75009 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030486 | 0.030486 | 0.030486 | 0.0 | 3.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.1039 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 800469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800469 -3.5053612 -3.5053612 -126.6483 22.399757 -11.470232 -390.87442 -3.5053612 0 800500 -3.5055403 -3.5055403 25.256359 -20.683637 21.198255 75.254459 -3.5055403 0 800600 -3.5055467 -3.5055467 1.1312793 1.9130417 0.68441455 0.79638148 -3.5055467 0 800700 -3.5055467 -3.5055467 0.079010399 0.13614339 -0.045098969 0.14598678 -3.5055467 0 800800 -3.5055467 -3.5055467 0.0072259941 0.021815566 0.00079574548 -0.00093332872 -3.5055467 0 800847 -3.5055467 -3.5055467 -0.00020781637 3.2747364e-05 -0.00025992149 -0.00039627497 -3.5055467 0 Loop time of 1.54636 on 1 procs for 378 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50536118244 -3.50554672844 -3.50554672844 Force two-norm initial, final = 0.0350524 7.90968e-08 Force max component initial, final = 0.0288366 2.92357e-08 Final line search alpha, max atom move = 0.5 1.46178e-08 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2772 | 1.2772 | 1.2772 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032468 | 0.032468 | 0.032468 | 0.0 | 2.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.03 Other | | 0.2361 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 800847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800847 -3.5075287 -3.5075287 -140.46782 17.05287 -10.859702 -427.59662 -3.5075287 0 800900 -3.5077512 -3.5077512 15.274587 23.935568 27.879767 -5.9915742 -3.5077512 0 801000 -3.5077537 -3.5077537 0.88564608 -1.3370047 3.3287747 0.66516825 -3.5077537 0 801100 -3.5077537 -3.5077537 0.089117081 -0.10695066 -0.074934633 0.44923654 -3.5077537 0 801200 -3.5077537 -3.5077537 -8.1119406e-05 -0.0082350431 0.0049711493 0.0030205356 -3.5077537 0 801214 -3.5077537 -3.5077537 1.4809847e-05 -0.00026218721 0.00014353646 0.00016308029 -3.5077537 0 Loop time of 1.12629 on 1 procs for 367 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50752872886 -3.50775373221 -3.50775373221 Force two-norm initial, final = 0.0384071 1.40291e-07 Force max component initial, final = 0.0315305 3.3989e-08 Final line search alpha, max atom move = 0.5 1.69945e-08 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95112 | 0.95112 | 0.95112 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 5.31 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.04 Other | | 0.1148 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 801214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801214 -3.5098735 -3.5098735 -148.42363 9.1038918 -8.541869 -445.83292 -3.5098735 0 801300 -3.5101232 -3.5101232 -3.4615073 -4.6462923 -5.934237 0.19600757 -3.5101232 0 801400 -3.5101234 -3.5101234 -0.083472339 -0.088217055 -0.016619448 -0.14558052 -3.5101234 0 801500 -3.5101234 -3.5101234 -0.0007152573 0.0002140693 -0.00096854395 -0.0013912973 -3.5101234 0 801570 -3.5101234 -3.5101234 8.7297671e-07 5.6402371e-06 -5.6281733e-06 2.6068664e-06 -3.5101234 0 Loop time of 1.19831 on 1 procs for 356 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50987353485 -3.51012335693 -3.51012335693 Force two-norm initial, final = 0.0401893 4.49646e-08 Force max component initial, final = 0.0328583 7.12586e-09 Final line search alpha, max atom move = 0.5 3.56293e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 2.52 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.04 Other | | 0.1599 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 801570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801570 -3.51226 -3.51226 -147.83879 -2.2656768 -2.6550664 -438.59562 -3.51226 0 801600 -3.5124931 -3.5124931 -3.5374568 2.3567056 -32.026814 19.057738 -3.5124931 0 801700 -3.5125048 -3.5125048 0.56414873 0.7112523 0.50944153 0.47175237 -3.5125048 0 801800 -3.5125048 -3.5125048 -0.030044612 -0.024123577 -0.051807809 -0.014202451 -3.5125048 0 801900 -3.5125048 -3.5125048 9.9606162e-05 0.00015075865 0.00014071911 7.3407264e-06 -3.5125048 0 801926 -3.5125048 -3.5125048 3.785776e-07 4.6562018e-06 -6.1759226e-06 2.6554536e-06 -3.5125048 0 Loop time of 1.35553 on 1 procs for 356 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51225998405 -3.51250483194 -3.51250483194 Force two-norm initial, final = 0.0396711 1.27067e-08 Force max component initial, final = 0.0323078 2.95322e-09 Final line search alpha, max atom move = 0.5 1.47661e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 79.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 3.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.03 Other | | 0.2337 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 801926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801926 -3.5144611 -3.5144611 -134.70844 -18.980688 6.6008011 -391.74544 -3.5144611 0 802000 -3.5146572 -3.5146572 2.2405364 2.5860168 1.1653063 2.9702861 -3.5146572 0 802100 -3.5146573 -3.5146573 0.07474865 0.046935876 0.041460789 0.13584929 -3.5146573 0 802190 -3.5146573 -3.5146573 -0.021453403 -0.017844492 -0.034664179 -0.011851539 -3.5146573 0 Loop time of 1.09921 on 1 procs for 264 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 = -3.51446107328 -3.51465729759 -3.51465729759 Force two-norm initial, final = 0.0356033 3.09755e-06 Force max component initial, final = 0.0288421 2.55105e-06 Final line search alpha, max atom move = 1 2.55105e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83345 | 0.83345 | 0.83345 | 0.0 | 75.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096678 | 0.096678 | 0.096678 | 0.0 | 8.80 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.03 Other | | 0.1687 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 802190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802190 -3.5161577 -3.5161577 -100.54429 -34.771997 22.875887 -289.73674 -3.5161577 0 802200 -3.5162492 -3.5162492 -8.4637553 -86.63122 66.229876 -4.9899216 -3.5162492 0 802300 -3.5162654 -3.5162654 -0.13722973 1.6603302 -0.76542272 -1.3065967 -3.5162654 0 802400 -3.5162655 -3.5162655 -0.12865814 -0.18625056 -0.14221923 -0.057504624 -3.5162655 0 802500 -3.5162655 -3.5162655 -0.00040211107 0.0012309099 -0.00036774709 -0.002069496 -3.5162655 0 802546 -3.5162655 -3.5162655 1.4937923e-07 2.751586e-06 -1.4695847e-06 -8.3386363e-07 -3.5162655 0 Loop time of 1.41241 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51615769317 -3.51626545082 -3.51626545082 Force two-norm initial, final = 0.0266809 2.77063e-08 Force max component initial, final = 0.0213224 5.24466e-09 Final line search alpha, max atom move = 0.5 2.62233e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062588 | 0.062588 | 0.062588 | 0.0 | 4.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.03 Other | | 0.1695 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 802546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802546 -3.5170223 -3.5170223 -50.686508 -51.153917 40.487998 -141.3936 -3.5170223 0 802600 -3.5170475 -3.5170475 -5.8561329 -2.3095929 -7.926245 -7.3325608 -3.5170475 0 802700 -3.5170476 -3.5170476 0.13458401 0.32173296 -0.25327103 0.3352901 -3.5170476 0 802800 -3.5170476 -3.5170476 -0.00020333989 0.00078175257 -0.000489103 -0.00090266924 -3.5170476 0 802900 -3.5170476 -3.5170476 1.8429561e-07 8.4939353e-06 -1.459032e-06 -6.4820164e-06 -3.5170476 0 802901 -3.5170476 -3.5170476 1.8429561e-07 8.4939353e-06 -1.459032e-06 -6.4820164e-06 -3.5170476 0 Loop time of 1.44857 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51702232314 -3.51704756225 -3.51704756225 Force two-norm initial, final = 0.013861 2.27222e-09 Force max component initial, final = 0.0104022 6.24829e-10 Final line search alpha, max atom move = 0.5 3.12414e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062367 | 0.062367 | 0.062367 | 0.0 | 4.31 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.03 Other | | 0.1348 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 802901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802901 -3.5169043 -3.5169043 6.2760196 -67.6591 58.243177 28.243982 -3.5169043 0 803000 -3.5169059 -3.5169059 -0.01698678 -0.015176663 -0.010131875 -0.025651802 -3.5169059 0 803100 -3.5169059 -3.5169059 -2.498938e-05 -7.3075161e-05 -2.742587e-05 2.553289e-05 -3.5169059 0 803200 -3.5169059 -3.5169059 -9.1953083e-09 2.4554539e-08 -3.0576135e-09 -4.908285e-08 -3.5169059 0 803263 -3.5169059 -3.5169059 -1.8990782e-10 -7.0274025e-10 -4.1579154e-10 5.4880833e-10 -3.5169059 0 Loop time of 1.353 on 1 procs for 362 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5169042701 -3.51690591884 -3.51690591884 Force two-norm initial, final = 0.00707889 1.01131e-13 Force max component initial, final = 0.00497689 5.17006e-14 Final line search alpha, max atom move = 1 5.17006e-14 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068695 | 0.068695 | 0.068695 | 0.0 | 5.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.016083 | 0.016083 | 0.016083 | 0.0 | 1.19 Other | | 0.1277 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 803263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803263 -3.5159445 -3.5159445 61.32697 -72.635568 72.198678 184.4178 -3.5159445 0 803300 -3.5159839 -3.5159839 5.6111918 17.14116 -0.48726605 0.17968106 -3.5159839 0 803400 -3.5159842 -3.5159842 0.17463243 0.1148153 0.13631606 0.27276593 -3.5159842 0 803500 -3.5159842 -3.5159842 5.0735164e-05 2.8888392e-05 -9.5359882e-05 0.00021867698 -3.5159842 0 803600 -3.5159842 -3.5159842 -4.722208e-06 -6.503356e-06 -1.0641429e-05 2.9781611e-06 -3.5159842 0 803618 -3.5159842 -3.5159842 1.4638633e-08 2.1291226e-07 -5.8131003e-08 -1.1086535e-07 -3.5159842 0 Loop time of 0.752123 on 1 procs for 355 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51594445581 -3.51598424801 -3.51598424801 Force two-norm initial, final = 0.0185601 5.27944e-11 Force max component initial, final = 0.0135657 1.56673e-11 Final line search alpha, max atom move = 0.5 7.83366e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63346 | 0.63346 | 0.63346 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027706 | 0.027706 | 0.027706 | 0.0 | 3.68 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.05 Other | | 0.09047 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 803618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803618 -3.5144828 -3.5144828 100.50848 -70.666673 77.611849 294.58026 -3.5144828 0 803700 -3.514576 -3.514576 -0.14472 1.2071416 -0.78775843 -0.85354314 -3.514576 0 803800 -3.514576 -3.514576 -0.013574699 -0.0071197653 -0.058196621 0.024592289 -3.514576 0 803900 -3.514576 -3.514576 -0.00047361332 0.0030126357 -0.00010946711 -0.0043240085 -3.514576 0 803975 -3.514576 -3.514576 3.5315255e-06 -2.8633576e-06 8.867174e-06 4.59076e-06 -3.514576 0 Loop time of 0.812759 on 1 procs for 357 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51448275584 -3.51457603854 -3.51457603854 Force two-norm initial, final = 0.0279609 1.08841e-08 Force max component initial, final = 0.0216729 2.14378e-09 Final line search alpha, max atom move = 0.5 1.07189e-09 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65512 | 0.65512 | 0.65512 | 0.0 | 80.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039461 | 0.039461 | 0.039461 | 0.0 | 4.86 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.1177 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 803975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803975 -3.5158345 -3.5158345 -86.162225 -16.611172 2.1734745 -244.04898 -3.5158345 0 804000 -3.5159059 -3.5159059 -2.0978604 1.5801923 -0.73824635 -7.1355273 -3.5159059 0 804100 -3.5159088 -3.5159088 -0.20095345 -0.95319417 -0.036572935 0.38690676 -3.5159088 0 804200 -3.5159088 -3.5159088 0.00020890411 8.6085361e-05 0.00057313158 -3.2504622e-05 -3.5159088 0 804211 -3.5159088 -3.5159088 -5.8975093e-05 -0.00065035963 0.00013900938 0.00033442497 -3.5159088 0 Loop time of 0.474639 on 1 procs for 236 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51583445757 -3.51590880329 -3.51590880329 Force two-norm initial, final = 0.0223169 7.77149e-08 Force max component initial, final = 0.0179602 4.78487e-08 Final line search alpha, max atom move = 0.5 2.39244e-08 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39778 | 0.39778 | 0.39778 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 4.17 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.05 Other | | 0.05673 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 804211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804211 -3.5143156 -3.5143156 107.42815 -73.294315 85.521126 310.05763 -3.5143156 0 804300 -3.5144189 -3.5144189 -0.28346229 -0.8164077 -0.48124618 0.447267 -3.5144189 0 804400 -3.5144189 -3.5144189 -0.019525291 0.022341819 -0.0021932665 -0.078724425 -3.5144189 0 804500 -3.5144189 -3.5144189 -0.0045522974 -0.0056335965 -0.0080222774 -1.0184333e-06 -3.5144189 0 804600 -3.5144189 -3.5144189 -0.00042131628 0.0014709367 -0.0014709862 -0.0012638994 -3.5144189 0 804700 -3.5144189 -3.5144189 4.4596753e-05 6.0307404e-05 -1.425306e-05 8.7735916e-05 -3.5144189 0 804800 -3.5144189 -3.5144189 -9.4234672e-06 -5.3116281e-06 -6.7608055e-06 -1.6197968e-05 -3.5144189 0 804883 -3.5144189 -3.5144189 -4.5928147e-07 -1.4790937e-06 1.3641795e-06 -1.2629302e-06 -3.5144189 0 Loop time of 1.43301 on 1 procs for 672 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51431558379 -3.51441891205 -3.51441891205 Force two-norm initial, final = 0.0295166 1.91276e-10 Force max component initial, final = 0.0228118 1.08872e-10 Final line search alpha, max atom move = 1 1.08872e-10 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070691 | 0.070691 | 0.070691 | 0.0 | 4.93 Output | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.1563 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 804883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804883 -3.512779 -3.512779 110.69036 -64.623292 77.496797 319.19759 -3.512779 0 804900 -3.51288 -3.51288 -9.1274271 -48.640344 20.723332 0.53472993 -3.51288 0 805000 -3.5128881 -3.5128881 -0.0062699521 -0.0018437669 0.0020842817 -0.019050371 -3.5128881 0 805038 -3.5128881 -3.5128881 8.3090539e-05 -0.00034007636 -2.5963377e-05 0.00061531135 -3.5128881 0 Loop time of 0.425867 on 1 procs for 155 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51277895257 -3.51288808933 -3.51288808933 Force two-norm initial, final = 0.0301254 2.4042e-07 Force max component initial, final = 0.0234912 5.74512e-08 Final line search alpha, max atom move = 0.5 2.87256e-08 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34528 | 0.34528 | 0.34528 | 0.0 | 81.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 2.86 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Other | | 0.06817 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 805038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805038 -3.5113852 -3.5113852 100.66775 -55.974367 64.722303 293.25531 -3.5113852 0 805100 -3.5114776 -3.5114776 -2.047497 -1.1110921 -3.977387 -1.0540118 -3.5114776 0 805200 -3.5114779 -3.5114779 0.1300252 0.70640893 -0.64473527 0.32840194 -3.5114779 0 805300 -3.5114779 -3.5114779 -0.029197932 -0.011789732 -0.044588467 -0.031215597 -3.5114779 0 805400 -3.5114779 -3.5114779 -0.0049130979 -0.005594676 -0.0047537344 -0.0043908833 -3.5114779 0 805405 -3.5114779 -3.5114779 -9.836059e-09 -9.9359363e-05 0.00024452528 -0.00014519542 -3.5114779 0 Loop time of 0.91857 on 1 procs for 367 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51138519334 -3.51147789133 -3.51147789133 Force two-norm initial, final = 0.0275736 9.42182e-08 Force max component initial, final = 0.0215889 1.80058e-08 Final line search alpha, max atom move = 0.5 9.0029e-09 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74697 | 0.74697 | 0.74697 | 0.0 | 81.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049359 | 0.049359 | 0.049359 | 0.0 | 5.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.04 Other | | 0.1218 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 805405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805405 -3.510212 -3.510212 86.497418 -45.707426 51.959841 253.23984 -3.510212 0 805500 -3.5102797 -3.5102797 0.27735084 0.62092759 0.76574503 -0.55462012 -3.5102797 0 805600 -3.5102797 -3.5102797 0.0019301904 0.0023153885 -8.8912721e-05 0.0035640956 -3.5102797 0 805671 -3.5102797 -3.5102797 -5.8444171e-06 -8.9352625e-06 4.8504811e-06 -1.344847e-05 -3.5102797 0 Loop time of 1.10182 on 1 procs for 266 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5102119961 -3.51027966862 -3.51027966862 Force two-norm initial, final = 0.0235873 2.61456e-09 Force max component initial, final = 0.0186485 9.90314e-10 Final line search alpha, max atom move = 1 9.90314e-10 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85404 | 0.85404 | 0.85404 | 0.0 | 77.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 3.53 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.03 Other | | 0.2085 | | | 18.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 805671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805671 -3.509301 -3.509301 69.577985 -33.112388 40.760818 201.08552 -3.509301 0 805700 -3.5093422 -3.5093422 -2.4791904 0.79367404 -7.5249824 -0.70626295 -3.5093422 0 805800 -3.5093431 -3.5093431 -0.26218739 -0.46223683 -0.74147063 0.41714529 -3.5093431 0 805900 -3.5093431 -3.5093431 0.00019920251 0.00039568248 -0.00012196659 0.00032389163 -3.5093431 0 806000 -3.5093431 -3.5093431 1.2324123e-05 7.8767803e-06 2.8977102e-05 1.1848792e-07 -3.5093431 0 806100 -3.5093431 -3.5093431 9.903022e-08 3.4634026e-07 -1.3162673e-07 8.2377127e-08 -3.5093431 0 806200 -3.5093431 -3.5093431 8.8206035e-10 -1.0429308e-09 3.409966e-09 2.7914586e-10 -3.5093431 0 806205 -3.5093431 -3.5093431 -7.0551846e-10 -1.0537437e-09 1.0047938e-10 -1.163291e-09 -3.5093431 0 Loop time of 1.79791 on 1 procs for 534 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50930104079 -3.50934314166 -3.50934314166 Force two-norm initial, final = 0.0185761 1.75613e-13 Force max component initial, final = 0.0148117 8.56851e-14 Final line search alpha, max atom move = 1 8.56851e-14 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5 | 1.5 | 1.5 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044327 | 0.044327 | 0.044327 | 0.0 | 2.47 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.03 Other | | 0.2528 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 806205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806205 -3.5086705 -3.5086705 47.036007 -24.851023 27.520834 138.43821 -3.5086705 0 806300 -3.5086908 -3.5086908 0.40679753 0.13567514 0.17702518 0.90769228 -3.5086908 0 806400 -3.5086908 -3.5086908 -0.00019014819 -0.0006569546 -0.00042633017 0.0005128402 -3.5086908 0 806484 -3.5086908 -3.5086908 -1.4626993e-05 -1.1528404e-05 -1.6906771e-05 -1.5445805e-05 -3.5086908 0 Loop time of 0.541943 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 = -3.50867046122 -3.50869084833 -3.50869084833 Force two-norm initial, final = 0.0128145 1.93027e-09 Force max component initial, final = 0.0101993 1.24576e-09 Final line search alpha, max atom move = 1 1.24576e-09 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45172 | 0.45172 | 0.45172 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 4.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.06 Other | | 0.06682 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 806484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806484 -3.5083277 -3.5083277 26.248989 -11.905014 14.522741 76.129241 -3.5083277 0 806500 -3.5083335 -3.5083335 0.0054981931 0.70863712 1.4250167 -2.1171593 -3.5083335 0 806600 -3.5083339 -3.5083339 -0.0043817597 0.24713823 0.089955774 -0.35023928 -3.5083339 0 806691 -3.5083339 -3.5083339 -0.00026324492 -0.00023139536 -0.00018307375 -0.00037526566 -3.5083339 0 Loop time of 0.525155 on 1 procs for 207 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50832772731 -3.50833394468 -3.50833394468 Force two-norm initial, final = 0.00700703 5.70537e-08 Force max component initial, final = 0.00560959 2.76513e-08 Final line search alpha, max atom move = 1 2.76513e-08 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44247 | 0.44247 | 0.44247 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 4.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.04 Other | | 0.05991 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 806691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806691 -3.5082737 -3.5082737 4.4496262 -2.170578 2.493946 13.025511 -3.5082737 0 806700 -3.5082739 -3.5082739 -0.7461389 -0.42537418 -1.3249786 -0.48806391 -3.5082739 0 806800 -3.5082739 -3.5082739 -0.0015352382 -0.0027553015 0.0020035883 -0.0038540013 -3.5082739 0 806875 -3.5082739 -3.5082739 1.6854899e-05 1.3101709e-05 1.4724342e-05 2.2738645e-05 -3.5082739 0 Loop time of 0.335555 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 = -3.50827374374 -3.50827393315 -3.50827393315 Force two-norm initial, final = 0.00120681 2.35859e-09 Force max component initial, final = 0.000959865 1.67564e-09 Final line search alpha, max atom move = 1 1.67564e-09 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28173 | 0.28173 | 0.28173 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 4.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.06 Other | | 0.03957 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109138 ave 109138 max 109138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109138 Ave neighs/atom = 940.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 806875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806875 -3.5085087 -3.5085087 -17.26472 7.630054 -9.5207055 -49.903509 -3.5085087 0 806900 -3.5085113 -3.5085113 -3.7582895 -3.3670137 -5.937399 -1.9704558 -3.5085113 0 807000 -3.5085114 -3.5085114 0.13041969 -0.124489 0.12155591 0.39419216 -3.5085114 0 807100 -3.5085114 -3.5085114 0.0082993897 0.010102966 0.017327112 -0.0025319094 -3.5085114 0 807200 -3.5085114 -3.5085114 -0.00040805266 -0.00049833979 2.2886639e-05 -0.00074870483 -3.5085114 0 807231 -3.5085114 -3.5085114 -1.9520529e-07 -3.7198588e-06 -7.9227177e-07 3.9265147e-06 -3.5085114 0 Loop time of 0.662701 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50850873014 -3.50851136399 -3.50851136399 Force two-norm initial, final = 0.00454158 5.44489e-09 Force max component initial, final = 0.0036775 1.31541e-09 Final line search alpha, max atom move = 0.5 6.57707e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5559 | 0.5559 | 0.5559 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 4.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.06 Other | | 0.07885 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 807231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807231 -3.5090321 -3.5090321 -34.375783 20.94701 -18.962009 -105.11235 -3.5090321 0 807300 -3.5090449 -3.5090449 -0.75765341 -0.48879092 -2.3103226 0.52615329 -3.5090449 0 807400 -3.5090449 -3.5090449 -0.29683766 -0.29327376 -0.23114844 -0.36609079 -3.5090449 0 807500 -3.5090449 -3.5090449 -0.00021995079 -0.00024358833 -0.0014909859 0.0010747218 -3.5090449 0 807551 -3.5090449 -3.5090449 -0.00041375906 -0.00023969796 -0.00029922313 -0.00070235609 -3.5090449 0 Loop time of 0.834404 on 1 procs for 320 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50903209345 -3.50904487012 -3.50904487012 Force two-norm initial, final = 0.00975892 7.41037e-08 Force max component initial, final = 0.00774553 5.1756e-08 Final line search alpha, max atom move = 1 5.1756e-08 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71102 | 0.71102 | 0.71102 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 3.13 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.04 Other | | 0.09684 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 807551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807551 -3.5098393 -3.5098393 -55.759149 26.10821 -30.713902 -162.67176 -3.5098393 0 807600 -3.5098696 -3.5098696 2.2501476 -0.81799333 11.464471 -3.8960353 -3.5098696 0 807700 -3.5098698 -3.5098698 -0.094799817 -0.027619706 -0.11594299 -0.14083676 -3.5098698 0 807800 -3.5098698 -3.5098698 3.4996632e-05 -0.00016362591 6.4942608e-05 0.00020367319 -3.5098698 0 807900 -3.5098698 -3.5098698 3.4220461e-06 9.2639022e-06 1.2191217e-06 -2.1688554e-07 -3.5098698 0 808000 -3.5098698 -3.5098698 -8.8531726e-08 -9.9663604e-09 -1.331492e-07 -1.2247962e-07 -3.5098698 0 808045 -3.5098698 -3.5098698 3.9918312e-09 1.0625282e-08 1.0777206e-09 2.7249055e-10 -3.5098698 0 Loop time of 1.98504 on 1 procs for 494 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5098393011 -3.50986978613 -3.50986978613 Force two-norm initial, final = 0.0149844 8.0903e-13 Force max component initial, final = 0.0119856 7.82698e-13 Final line search alpha, max atom move = 1 7.82698e-13 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5898 | 1.5898 | 1.5898 | 0.0 | 80.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 3.88 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.020663 | 0.020663 | 0.020663 | 0.0 | 1.04 Other | | 0.2974 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 808045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808045 -3.5109137 -3.5109137 -71.384096 36.659958 -42.281277 -208.53097 -3.5109137 0 808100 -3.5109665 -3.5109665 -0.030638917 -0.17700752 0.58368439 -0.49859362 -3.5109665 0 808200 -3.5109666 -3.5109666 -0.0073985088 0.0063934687 -0.031856185 0.0032671903 -3.5109666 0 808300 -3.5109666 -3.5109666 -0.00016858575 -9.0464797e-05 -0.00026297737 -0.00015231506 -3.5109666 0 808400 -3.5109666 -3.5109666 2.4440609e-08 6.8835589e-08 -7.1298398e-08 7.5784637e-08 -3.5109666 0 808500 -3.5109666 -3.5109666 1.2997594e-08 4.1674632e-08 6.8663145e-09 -9.5481649e-09 -3.5109666 0 808545 -3.5109666 -3.5109666 -9.1706863e-10 -1.1122171e-09 -7.577993e-10 -8.8118945e-10 -3.5109666 0 Loop time of 1.21758 on 1 procs for 500 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51091365765 -3.51096661306 -3.51096661306 Force two-norm initial, final = 0.0194118 1.56419e-13 Force max component initial, final = 0.0153617 8.19087e-14 Final line search alpha, max atom move = 1 8.19087e-14 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 3.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.1443 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 808545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808545 -3.5122229 -3.5122229 -85.958133 44.71981 -53.246753 -249.34745 -3.5122229 0 808600 -3.5122996 -3.5122996 4.7682758 6.2987271 -2.0556269 10.061727 -3.5122996 0 808700 -3.5122998 -3.5122998 -0.42887476 -0.61961583 0.1068614 -0.77386984 -3.5122998 0 808800 -3.5122998 -3.5122998 0.00030080865 0.00040612551 -0.0018829437 0.0023792442 -3.5122998 0 808900 -3.5122998 -3.5122998 1.1726919e-06 -1.2335352e-05 1.2633266e-05 3.2201614e-06 -3.5122998 0 808906 -3.5122998 -3.5122998 3.5980553e-07 -8.752618e-06 -6.6100392e-06 1.6442074e-05 -3.5122998 0 Loop time of 1.07827 on 1 procs for 361 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51222288551 -3.5122997734 -3.5122997734 Force two-norm initial, final = 0.0232794 8.87866e-09 Force max component initial, final = 0.0183641 1.7652e-09 Final line search alpha, max atom move = 0.5 8.82602e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89354 | 0.89354 | 0.89354 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061913 | 0.061913 | 0.061913 | 0.0 | 5.74 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.04 Other | | 0.1223 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 808906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808906 -3.5137045 -3.5137045 -97.569489 52.408818 -64.033876 -281.08341 -3.5137045 0 809000 -3.5138007 -3.5138007 -0.16681599 -1.4789269 0.24828327 0.73019565 -3.5138007 0 809100 -3.5138007 -3.5138007 0.027844849 0.057209071 0.05881316 -0.032487685 -3.5138007 0 809200 -3.5138007 -3.5138007 -0.0010649058 0.00060179105 -0.0060081162 0.0022116077 -3.5138007 0 809262 -3.5138007 -3.5138007 -1.4805691e-06 -1.4221316e-05 1.6431043e-06 8.1365049e-06 -3.5138007 0 Loop time of 1.37405 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51370445655 -3.51380074527 -3.51380074527 Force two-norm initial, final = 0.0262116 2.36614e-08 Force max component initial, final = 0.0206955 5.41703e-09 Final line search alpha, max atom move = 0.5 2.70852e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 80.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041298 | 0.041298 | 0.041298 | 0.0 | 3.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.03 Other | | 0.2203 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 809262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809262 -3.515239 -3.515239 -97.176148 62.953701 -71.971876 -282.51027 -3.515239 0 809300 -3.5153372 -3.5153372 -7.1220509 -10.203069 -9.9713404 -1.191743 -3.5153372 0 809400 -3.5153387 -3.5153387 -0.92585933 -0.96574765 -1.339867 -0.47196329 -3.5153387 0 809500 -3.5153387 -3.5153387 -0.10054607 -0.11810866 -0.10681543 -0.076714107 -3.5153387 0 809600 -3.5153387 -3.5153387 -0.0062448937 -0.0093622354 -0.0081705758 -0.0012018698 -3.5153387 0 809618 -3.5153387 -3.5153387 -0.00020655182 -0.00019232385 -0.00020249033 -0.00022484127 -3.5153387 0 Loop time of 1.35015 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51523895057 -3.51533871714 -3.51533871714 Force two-norm initial, final = 0.0266854 6.91927e-07 Force max component initial, final = 0.020794 1.24469e-07 Final line search alpha, max atom move = 0.5 6.22346e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060102 | 0.060102 | 0.060102 | 0.0 | 4.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.03 Other | | 0.161 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 809618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809618 -3.5166247 -3.5166247 -87.646674 68.901258 -78.036985 -253.8043 -3.5166247 0 809700 -3.5167044 -3.5167044 -0.61117294 -1.7016119 -0.054883019 -0.077023894 -3.5167044 0 809800 -3.5167045 -3.5167045 -0.0028632993 0.0099703145 -0.0099341809 -0.0086260315 -3.5167045 0 809900 -3.5167045 -3.5167045 -0.00040888167 -0.00035838144 -0.00018688576 -0.00068137782 -3.5167045 0 809974 -3.5167045 -3.5167045 2.1050091e-08 6.5906945e-08 -6.1228275e-08 5.8471602e-08 -3.5167045 0 Loop time of 1.37421 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51662467135 -3.51670446354 -3.51670446354 Force two-norm initial, final = 0.0243202 9.53982e-11 Force max component initial, final = 0.0186755 2.08155e-11 Final line search alpha, max atom move = 0.5 1.04078e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057205 | 0.057205 | 0.057205 | 0.0 | 4.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.03 Other | | 0.1513 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 809974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809974 -3.5175738 -3.5175738 -57.562316 74.267276 -78.395081 -168.55914 -3.5175738 0 810000 -3.5176082 -3.5176082 -7.5567261 -17.499563 -2.0053684 -3.1652473 -3.5176082 0 810100 -3.5176102 -3.5176102 -0.26039408 0.2347804 -0.77954136 -0.23642129 -3.5176102 0 810200 -3.5176102 -3.5176102 -0.00020207393 -0.035745954 0.15929558 -0.12415585 -3.5176102 0 810300 -3.5176102 -3.5176102 0.0014359294 0.00043659382 0.0018034084 0.0020677858 -3.5176102 0 810329 -3.5176102 -3.5176102 1.0705656e-06 1.725145e-05 -3.7283496e-05 2.3243743e-05 -3.5176102 0 Loop time of 1.34412 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51757379622 -3.51761017584 -3.51761017584 Force two-norm initial, final = 0.0173701 1.92192e-08 Force max component initial, final = 0.0123996 5.32485e-09 Final line search alpha, max atom move = 0.5 2.66242e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048884 | 0.048884 | 0.048884 | 0.0 | 3.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.03 Other | | 0.1661 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 810329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810329 -3.5177541 -3.5177541 -8.3568645 76.681032 -70.965457 -30.786168 -3.5177541 0 810400 -3.5177561 -3.5177561 -0.02908655 -0.054426445 -0.035353381 0.0025201775 -3.5177561 0 810500 -3.5177561 -3.5177561 0.00024269047 0.00023240481 0.00025458551 0.00024108108 -3.5177561 0 810600 -3.5177561 -3.5177561 1.3301648e-08 7.5060583e-07 2.9370932e-07 -1.0044102e-06 -3.5177561 0 810699 -3.5177561 -3.5177561 -3.6874097e-09 -2.6454029e-09 -4.2351438e-09 -4.1816825e-09 -3.5177561 0 Loop time of 1.43562 on 1 procs for 370 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 = -3.51775406276 -3.51775608417 -3.51775608417 Force two-norm initial, final = 0.00818884 4.91876e-13 Force max component initial, final = 0.0056399 3.11533e-13 Final line search alpha, max atom move = 1 3.11533e-13 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046275 | 0.046275 | 0.046275 | 0.0 | 3.22 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.03 Other | | 0.1819 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810699 -3.5169466 -3.5169466 54.971946 71.491329 -56.137511 149.56202 -3.5169466 0 810700 -3.5169494 -3.5169494 -68.830709 -57.043262 -59.567756 -89.881109 -3.5169494 0 810800 -3.5169726 -3.5169726 -0.2466313 -0.4165621 -0.0056060474 -0.31772575 -3.5169726 0 810900 -3.5169726 -3.5169726 -0.0092509742 -0.022410346 0.014228546 -0.019571122 -3.5169726 0 811000 -3.5169726 -3.5169726 -0.0010360823 0.00074773478 0.00050432193 -0.0043603037 -3.5169726 0 811100 -3.5169726 -3.5169726 -0.00025883132 -0.00010033351 -0.00056032743 -0.00011583302 -3.5169726 0 811200 -3.5169726 -3.5169726 -4.3673485e-06 -1.2548056e-05 -1.2572316e-06 7.0324177e-07 -3.5169726 0 811300 -3.5169726 -3.5169726 -4.3662394e-09 5.3267663e-09 9.0600217e-09 -2.7485506e-08 -3.5169726 0 811387 -3.5169726 -3.5169726 2.8081785e-10 -2.014474e-09 3.8592559e-09 -1.0023284e-09 -3.5169726 0 Loop time of 2.43094 on 1 procs for 688 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51694657209 -3.51697259262 -3.51697259262 Force two-norm initial, final = 0.0152722 3.4491e-13 Force max component initial, final = 0.011 2.83916e-13 Final line search alpha, max atom move = 1 2.83916e-13 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0906 | 2.0906 | 2.0906 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065393 | 0.065393 | 0.065393 | 0.0 | 2.69 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.03 Other | | 0.2739 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 811387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811387 -3.5152113 -3.5152113 118.57415 59.059561 -38.001468 334.66435 -3.5152113 0 811400 -3.5153173 -3.5153173 38.867392 41.580029 35.658349 39.363799 -3.5153173 0 811500 -3.5153322 -3.5153322 -0.064468215 0.54654326 0.41892138 -1.1588693 -3.5153322 0 811600 -3.5153322 -3.5153322 -0.00046396135 -0.0019867856 -0.0093444626 0.0099393642 -3.5153322 0 811700 -3.5153322 -3.5153322 4.8769938e-06 4.5724591e-05 1.3371905e-05 -4.4465515e-05 -3.5153322 0 811742 -3.5153322 -3.5153322 1.3815085e-08 -6.1539141e-07 9.5395995e-07 -2.9712329e-07 -3.5153322 0 Loop time of 1.08694 on 1 procs for 355 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51521129379 -3.51533219074 -3.51533219074 Force two-norm initial, final = 0.0310813 3.97895e-10 Force max component initial, final = 0.0246177 7.01989e-11 Final line search alpha, max atom move = 0.5 3.50995e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85855 | 0.85855 | 0.85855 | 0.0 | 78.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 9.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.03 Other | | 0.1218 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 811742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811742 -3.5128756 -3.5128756 164.39877 37.948284 -20.427798 475.67582 -3.5128756 0 811800 -3.5131072 -3.5131072 -23.490699 -29.760191 -27.304711 -13.407194 -3.5131072 0 811900 -3.5131087 -3.5131087 0.053085548 1.1871239 1.2507199 -2.2785871 -3.5131087 0 812000 -3.5131087 -3.5131087 0.13787339 0.32521123 0.11426482 -0.025855864 -3.5131087 0 812100 -3.5131087 -3.5131087 0.0011476117 0.0034998653 0.0036734235 -0.0037304537 -3.5131087 0 812140 -3.5131087 -3.5131087 -0.0012188522 -0.00092525965 -0.0014138217 -0.0013174752 -3.5131087 0 Loop time of 1.44573 on 1 procs for 398 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51287564841 -3.51310871622 -3.51310871622 Force two-norm initial, final = 0.0436015 3.37259e-07 Force max component initial, final = 0.0350015 1.0408e-07 Final line search alpha, max atom move = 1 1.0408e-07 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2778 | 1.2778 | 1.2778 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030808 | 0.030808 | 0.030808 | 0.0 | 2.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.03 Other | | 0.1366 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 812140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812140 -3.5103207 -3.5103207 187.31483 13.848228 -5.0345241 553.1308 -3.5103207 0 812200 -3.5106228 -3.5106228 -1.5601415 -2.1989873 -1.7780555 -0.70338172 -3.5106228 0 812300 -3.510623 -3.510623 -0.0018404492 0.0086065841 -0.0085016391 -0.0056262927 -3.510623 0 812328 -3.510623 -3.510623 -0.00014282363 9.5229502e-05 -0.00069026186 0.00016656146 -3.510623 0 Loop time of 0.732522 on 1 procs for 188 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51032074423 -3.51062304374 -3.51062304374 Force two-norm initial, final = 0.0503961 1.82822e-07 Force max component initial, final = 0.0407191 5.08387e-08 Final line search alpha, max atom move = 0.5 2.54194e-08 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63378 | 0.63378 | 0.63378 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 4.82 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Other | | 0.06314 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 812328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812328 -3.5078202 -3.5078202 191.22434 -4.0032633 4.0091127 573.66716 -3.5078202 0 812400 -3.5081347 -3.5081347 1.4323684 -1.8000539 2.7543881 3.3427711 -3.5081347 0 812500 -3.5081355 -3.5081355 -0.38910604 -0.64095521 -0.2660729 -0.26029002 -3.5081355 0 812600 -3.5081355 -3.5081355 0.01769459 -0.017290975 0.050244924 0.020129822 -3.5081355 0 812700 -3.5081355 -3.5081355 0.0026403653 0.0036405592 0.0026991807 0.001581356 -3.5081355 0 812800 -3.5081355 -3.5081355 -5.5344179e-06 -1.7499244e-05 -1.9869995e-05 2.0765985e-05 -3.5081355 0 812900 -3.5081355 -3.5081355 -6.592677e-08 6.3820147e-08 -7.1535545e-08 -1.9006491e-07 -3.5081355 0 812931 -3.5081355 -3.5081355 -4.2146083e-09 -9.4408298e-09 -4.2190427e-09 1.0160475e-09 -3.5081355 0 Loop time of 2.24277 on 1 procs for 603 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50782021426 -3.50813547388 -3.50813547388 Force two-norm initial, final = 0.0519793 1.27386e-12 Force max component initial, final = 0.0422529 6.9582e-13 Final line search alpha, max atom move = 1 6.9582e-13 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8528 | 1.8528 | 1.8528 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 5.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.2711 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 812931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812931 -3.5055176 -3.5055176 181.08491 -15.366853 7.3140926 551.30748 -3.5055176 0 813000 -3.5058042 -3.5058042 0.69653065 0.73645047 3.4118156 -2.0586741 -3.5058042 0 813100 -3.5058043 -3.5058043 -0.036895558 -0.034103137 -0.061225521 -0.015358016 -3.5058043 0 813182 -3.5058043 -3.5058043 -0.0055219214 0.0017949211 -0.013122406 -0.0052382793 -3.5058043 0 Loop time of 0.961493 on 1 procs for 251 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50551758435 -3.5058043159 -3.5058043159 Force two-norm initial, final = 0.0497254 1.06586e-06 Force max component initial, final = 0.0406283 9.67514e-07 Final line search alpha, max atom move = 1 9.67514e-07 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77803 | 0.77803 | 0.77803 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 3.75 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.03 Other | | 0.147 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 813182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813182 -3.5034798 -3.5034798 165.49851 -22.376028 10.264332 508.60723 -3.5034798 0 813200 -3.5036968 -3.5036968 -2.0907992 -3.7789365 -8.7597309 6.2662698 -3.5036968 0 813300 -3.5037195 -3.5037195 0.22150601 0.18582279 -0.14458232 0.62327755 -3.5037195 0 813400 -3.5037195 -3.5037195 0.02426942 0.035985648 0.010083406 0.026739206 -3.5037195 0 813500 -3.5037195 -3.5037195 -4.9819992e-05 -3.9021645e-05 -6.7433487e-05 -4.3004844e-05 -3.5037195 0 813544 -3.5037195 -3.5037195 -9.1454683e-08 -3.9351064e-06 1.6999616e-06 1.9607807e-06 -3.5037195 0 Loop time of 1.34975 on 1 procs for 362 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50347980043 -3.5037194955 -3.5037194955 Force two-norm initial, final = 0.0455472 2.15643e-09 Force max component initial, final = 0.0375018 4.98705e-10 Final line search alpha, max atom move = 0.5 2.49353e-10 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043821 | 0.043821 | 0.043821 | 0.0 | 3.25 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.03 Other | | 0.112 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 813544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813544 -3.5017358 -3.5017358 141.55285 -26.427706 10.735585 440.35066 -3.5017358 0 813600 -3.5019181 -3.5019181 6.6596061 -0.53783372 21.077451 -0.56079878 -3.5019181 0 813700 -3.5019186 -3.5019186 0.14470647 -0.67864582 1.0681777 0.044587571 -3.5019186 0 813800 -3.5019187 -3.5019187 -0.030365663 -0.048721707 -0.011289815 -0.031085468 -3.5019187 0 813900 -3.5019187 -3.5019187 -0.00017208273 -0.00013775957 -0.00019768396 -0.00018080467 -3.5019187 0 813908 -3.5019187 -3.5019187 0.00012468113 0.00018082445 0.00030354599 -0.00011032704 -3.5019187 0 Loop time of 1.38132 on 1 procs for 364 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50173578738 -3.50191865405 -3.50191865405 Force two-norm initial, final = 0.0394483 4.54527e-08 Force max component initial, final = 0.0324858 2.24024e-08 Final line search alpha, max atom move = 0.5 1.12012e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 82.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057043 | 0.057043 | 0.057043 | 0.0 | 4.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.03 Other | | 0.1869 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 813908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813908 -3.5002762 -3.5002762 118.32266 -26.873641 9.0251047 372.81651 -3.5002762 0 814000 -3.5004082 -3.5004082 -0.9305512 -1.3037141 -0.37153433 -1.1164052 -3.5004082 0 814100 -3.5004082 -3.5004082 -0.0011827741 0.0018069651 -0.0017411518 -0.0036141357 -3.5004082 0 814200 -3.5004082 -3.5004082 0.00018157629 0.00015493968 0.0003791068 1.0682395e-05 -3.5004082 0 814263 -3.5004082 -3.5004082 1.0417421e-08 3.8287783e-06 3.8131925e-07 -4.1788453e-06 -3.5004082 0 Loop time of 1.13393 on 1 procs for 355 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50027621338 -3.50040824179 -3.50040824179 Force two-norm initial, final = 0.0333092 7.90279e-10 Force max component initial, final = 0.0275161 3.08423e-10 Final line search alpha, max atom move = 0.5 1.54211e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91373 | 0.91373 | 0.91373 | 0.0 | 80.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069616 | 0.069616 | 0.069616 | 0.0 | 6.14 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.04 Other | | 0.1501 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 814263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814263 -3.4990944 -3.4990944 93.751415 -26.931945 6.5029425 301.68325 -3.4990944 0 814300 -3.4991808 -3.4991808 8.1360168 12.407569 -8.7641773 20.764659 -3.4991808 0 814400 -3.4991826 -3.4991826 -0.68956224 -0.31122022 -0.47704171 -1.2804248 -3.4991826 0 814500 -3.4991826 -3.4991826 -0.074709387 -0.028467374 -0.17702575 -0.018635042 -3.4991826 0 814600 -3.4991826 -3.4991826 0.0057233764 0.0036010484 0.0082207857 0.005348295 -3.4991826 0 814693 -3.4991826 -3.4991826 -0.00011868625 -0.0001804521 -0.00013971018 -3.5896463e-05 -3.4991826 0 Loop time of 0.836605 on 1 procs for 430 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 = -3.49909444912 -3.49918257937 -3.49918257937 Force two-norm initial, final = 0.0269586 1.78172e-08 Force max component initial, final = 0.0222748 1.33285e-08 Final line search alpha, max atom move = 1 1.33285e-08 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69 | 0.69 | 0.69 | 0.0 | 82.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04798 | 0.04798 | 0.04798 | 0.0 | 5.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.09803 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 814693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814693 -3.4981793 -3.4981793 72.624978 -22.639655 5.788284 234.72631 -3.4981793 0 814700 -3.4982215 -3.4982215 -105.88321 -103.15037 -160.53357 -53.965694 -3.4982215 0 814800 -3.4982331 -3.4982331 -0.39403638 -0.54840453 -0.33467136 -0.29903326 -3.4982331 0 814900 -3.4982331 -3.4982331 -8.8988361e-05 -0.00050625998 -0.0051898565 0.0054291514 -3.4982331 0 815000 -3.4982331 -3.4982331 8.7560046e-06 3.2750651e-06 9.4128099e-06 1.3580139e-05 -3.4982331 0 815063 -3.4982331 -3.4982331 -1.2629855e-08 -1.2748632e-08 -1.8498271e-08 -6.6426625e-09 -3.4982331 0 Loop time of 0.735902 on 1 procs for 370 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4981792581 -3.49823310846 -3.49823310846 Force two-norm initial, final = 0.0209277 1.868e-11 Force max component initial, final = 0.0173367 4.25974e-12 Final line search alpha, max atom move = 0.5 2.12987e-12 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6176 | 0.6176 | 0.6176 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028485 | 0.028485 | 0.028485 | 0.0 | 3.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.08936 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 815063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815063 -3.4975214 -3.4975214 53.548552 -14.402025 5.3832712 169.66441 -3.4975214 0 815100 -3.4975495 -3.4975495 -6.2287241 -7.2102226 -7.8012914 -3.6746582 -3.4975495 0 815200 -3.4975498 -3.4975498 0.25036646 0.03854686 0.49785803 0.2146945 -3.4975498 0 815300 -3.4975498 -3.4975498 0.00032555954 0.0045127436 -0.0077292453 0.0041931803 -3.4975498 0 815400 -3.4975498 -3.4975498 -0.00027463598 -0.00040852784 -8.9750534e-05 -0.00032562958 -3.4975498 0 815459 -3.4975498 -3.4975498 -1.5692567e-05 -1.367842e-05 -3.6597898e-06 -2.9739492e-05 -3.4975498 0 Loop time of 1.39048 on 1 procs for 396 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4975214093 -3.49754980689 -3.49754980689 Force two-norm initial, final = 0.0150741 5.46449e-09 Force max component initial, final = 0.0125345 2.19711e-09 Final line search alpha, max atom move = 1 2.19711e-09 Iterations, force evaluations = 396 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084327 | 0.084327 | 0.084327 | 0.0 | 6.06 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.04 Other | | 0.1872 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 815459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815459 -3.4971112 -3.4971112 32.303527 -11.05543 2.7902285 105.17578 -3.4971112 0 815500 -3.4971223 -3.4971223 0.76698828 1.2058343 0.90830555 0.18682501 -3.4971223 0 815600 -3.4971223 -3.4971223 0.0037613661 0.0024158167 0.0049942191 0.0038740624 -3.4971223 0 815700 -3.4971223 -3.4971223 1.3203149e-05 8.4922051e-06 1.9647782e-05 1.1469461e-05 -3.4971223 0 815800 -3.4971223 -3.4971223 6.9804364e-09 -9.1236069e-10 6.0150859e-08 -3.8297189e-08 -3.4971223 0 815866 -3.4971223 -3.4971223 1.3211325e-09 6.5055813e-10 2.5212103e-09 7.9162895e-10 -3.4971223 0 Loop time of 1.5445 on 1 procs for 407 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49711122207 -3.49712230748 -3.49712230748 Force two-norm initial, final = 0.00934424 2.48435e-13 Force max component initial, final = 0.0077717 1.86319e-13 Final line search alpha, max atom move = 1 1.86319e-13 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061992 | 0.061992 | 0.061992 | 0.0 | 4.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.04 Other | | 0.1981 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 815866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815866 -3.4969447 -3.4969447 14.095597 -2.4290371 1.1766311 43.539196 -3.4969447 0 815900 -3.4969466 -3.4969466 0.91116647 2.8667509 2.0022147 -2.1354662 -3.4969466 0 816000 -3.4969466 -3.4969466 -0.087290877 -0.13031882 -0.10875417 -0.022799636 -3.4969466 0 816100 -3.4969466 -3.4969466 0.015161539 0.015915103 0.016127809 0.013441706 -3.4969466 0 816200 -3.4969466 -3.4969466 -0.0002611391 -0.00011025626 -0.00022316211 -0.00044999895 -3.4969466 0 816230 -3.4969466 -3.4969466 -2.4723904e-08 1.2331697e-06 -2.918528e-06 1.6111866e-06 -3.4969466 0 Loop time of 1.52619 on 1 procs for 364 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49694473713 -3.49694664795 -3.49694664795 Force two-norm initial, final = 0.00384463 7.08258e-09 Force max component initial, final = 0.0032176 1.63001e-09 Final line search alpha, max atom move = 0.5 8.15006e-10 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 3.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.03 Other | | 0.2187 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 816230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816230 -3.4970203 -3.4970203 -4.6683286 3.3501493 -0.40268457 -16.952451 -3.4970203 0 816300 -3.4970206 -3.4970206 -0.025948944 0.0088825421 -0.080220813 -0.0065085602 -3.4970206 0 816356 -3.4970206 -3.4970206 -0.00056185031 -0.001378708 -0.00023995797 -6.6884989e-05 -3.4970206 0 Loop time of 0.293209 on 1 procs for 126 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49702031771 -3.4970206227 -3.4970206227 Force two-norm initial, final = 0.00152698 1.97207e-07 Force max component initial, final = 0.00125287 1.01891e-07 Final line search alpha, max atom move = 1 1.01891e-07 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23679 | 0.23679 | 0.23679 | 0.0 | 80.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 7.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.06 Other | | 0.03299 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 816356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816356 -3.4973374 -3.4973374 -22.941787 6.7650795 0.16404243 -75.754482 -3.4973374 0 816400 -3.4973435 -3.4973435 2.7516165 1.2577494 7.1999825 -0.20288249 -3.4973435 0 816500 -3.4973436 -3.4973436 0.052360825 0.076365168 0.038190718 0.042526588 -3.4973436 0 816600 -3.4973436 -3.4973436 2.4460749e-05 -9.0927847e-05 4.0477864e-05 0.00012383223 -3.4973436 0 816700 -3.4973436 -3.4973436 -2.4495278e-06 4.6477589e-06 -1.9254927e-05 7.2585845e-06 -3.4973436 0 816800 -3.4973436 -3.4973436 -4.7974738e-08 -1.305816e-07 4.0663545e-08 -5.4006161e-08 -3.4973436 0 816900 -3.4973436 -3.4973436 -1.0244009e-08 -1.0751273e-08 -1.3020087e-08 -6.960665e-09 -3.4973436 0 816948 -3.4973436 -3.4973436 4.2249614e-10 1.1524901e-09 -2.1613196e-11 1.3661152e-10 -3.4973436 0 Loop time of 1.61235 on 1 procs for 592 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 = -3.49733744125 -3.49734358398 -3.49734358398 Force two-norm initial, final = 0.0067242 1.39629e-13 Force max component initial, final = 0.00559855 8.51652e-14 Final line search alpha, max atom move = 1 8.51652e-14 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065576 | 0.065576 | 0.065576 | 0.0 | 4.07 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.1716 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108810 ave 108810 max 108810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108810 Ave neighs/atom = 938.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 816948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816948 -3.4979008 -3.4979008 -39.773374 14.286048 -0.9663882 -132.63978 -3.4979008 0 817000 -3.4979199 -3.4979199 -0.22558387 0.062551087 1.1641114 -1.9034141 -3.4979199 0 817100 -3.4979199 -3.4979199 -0.012646192 -0.0044817738 -0.01097841 -0.022478392 -3.4979199 0 817200 -3.4979199 -3.4979199 -5.5949814e-05 0.00011905174 -0.00015112803 -0.00013577315 -3.4979199 0 817300 -3.4979199 -3.4979199 -4.5702193e-06 -2.6598681e-06 -1.1156026e-05 1.0523626e-07 -3.4979199 0 817303 -3.4979199 -3.4979199 -2.5405861e-08 -7.1339767e-07 2.7909826e-07 3.5808182e-07 -3.4979199 0 Loop time of 0.693285 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49790078132 -3.4979198837 -3.4979198837 Force two-norm initial, final = 0.0117999 1.38893e-10 Force max component initial, final = 0.00980169 5.2709e-11 Final line search alpha, max atom move = 0.5 2.63545e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57774 | 0.57774 | 0.57774 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 4.24 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.06 Other | | 0.08562 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108802 ave 108802 max 108802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108802 Ave neighs/atom = 937.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 817303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817303 -3.4987175 -3.4987175 -60.27854 15.266597 -5.8629352 -190.23928 -3.4987175 0 817400 -3.4987573 -3.4987573 -0.17565835 -0.49602917 0.30904406 -0.33998994 -3.4987573 0 817500 -3.4987573 -3.4987573 0.0024121769 0.0019535297 0.0026448217 0.0026381792 -3.4987573 0 817600 -3.4987573 -3.4987573 -4.560763e-07 3.4963267e-06 -1.3038563e-05 8.174007e-06 -3.4987573 0 817658 -3.4987573 -3.4987573 -3.072657e-09 -7.8013585e-09 1.330386e-07 -1.3445521e-07 -3.4987573 0 Loop time of 1.14285 on 1 procs for 355 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49871751886 -3.49875734267 -3.49875734267 Force two-norm initial, final = 0.0168872 3.84386e-11 Force max component initial, final = 0.0140559 9.93424e-12 Final line search alpha, max atom move = 0.5 4.96712e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94051 | 0.94051 | 0.94051 | 0.0 | 82.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063485 | 0.063485 | 0.063485 | 0.0 | 5.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.04 Other | | 0.1383 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 817658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817658 -3.4997974 -3.4997974 -77.203995 19.785594 -6.1958585 -245.20172 -3.4997974 0 817700 -3.4998644 -3.4998644 -8.5780601 -2.8646177 -4.6905808 -18.178982 -3.4998644 0 817800 -3.4998649 -3.4998649 -0.14367497 -0.08226517 -0.38531783 0.036558096 -3.4998649 0 817900 -3.4998649 -3.4998649 -0.00017049398 -0.0013125624 0.0010374382 -0.00023635773 -3.4998649 0 818000 -3.4998649 -3.4998649 -1.079644e-06 4.0683739e-06 -3.3532793e-06 -3.9540265e-06 -3.4998649 0 818014 -3.4998649 -3.4998649 -4.9637119e-08 1.6432181e-07 -1.5666508e-07 -1.5656809e-07 -3.4998649 0 Loop time of 0.675442 on 1 procs for 356 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.499797351 -3.49986492811 -3.49986492811 Force two-norm initial, final = 0.0217976 5.45201e-10 Force max component initial, final = 0.0181126 9.63753e-11 Final line search alpha, max atom move = 0.5 4.81876e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56461 | 0.56461 | 0.56461 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 4.25 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.06 Other | | 0.08163 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 818014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818014 -3.5011508 -3.5011508 -95.519047 21.198742 -8.5293196 -299.22656 -3.5011508 0 818100 -3.5012535 -3.5012535 -0.043088976 0.31906121 0.15152954 -0.59985768 -3.5012535 0 818200 -3.5012535 -3.5012535 0.0080632856 0.015007032 0.0017850071 0.0073978172 -3.5012535 0 818300 -3.5012535 -3.5012535 -1.3910134e-05 -3.1860679e-05 -7.1711886e-05 6.1842163e-05 -3.5012535 0 818400 -3.5012535 -3.5012535 -3.721593e-06 -2.7272967e-06 -4.4117084e-06 -4.0257739e-06 -3.5012535 0 818457 -3.5012535 -3.5012535 -3.595296e-07 -3.8482935e-07 -2.0735553e-06 1.3797959e-06 -3.5012535 0 Loop time of 1.19633 on 1 procs for 443 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 = -3.50115078115 -3.50125348047 -3.50125348047 Force two-norm initial, final = 0.0266302 2.06506e-10 Force max component initial, final = 0.0220967 1.53073e-10 Final line search alpha, max atom move = 1 1.53073e-10 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037485 | 0.037485 | 0.037485 | 0.0 | 3.13 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.04 Other | | 0.122 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 818457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818457 -3.5027875 -3.5027875 -111.16322 22.812231 -8.2679257 -348.03396 -3.5027875 0 818500 -3.5029287 -3.5029287 1.1943269 6.0323517 -25.489003 23.039632 -3.5029287 0 818600 -3.5029308 -3.5029308 -0.021644637 0.1003336 -0.10668536 -0.058582151 -3.5029308 0 818700 -3.5029308 -3.5029308 -0.00044888206 -0.0018246077 0.00078061511 -0.00030265362 -3.5029308 0 818781 -3.5029308 -3.5029308 -4.7613579e-06 -1.3777878e-05 8.6847299e-06 -9.1909257e-06 -3.5029308 0 Loop time of 1.06374 on 1 procs for 324 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50278754954 -3.50293075776 -3.50293075776 Force two-norm initial, final = 0.0310935 3.57917e-09 Force max component initial, final = 0.0256914 1.01657e-09 Final line search alpha, max atom move = 0.5 5.08287e-10 Iterations, force evaluations = 324 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88523 | 0.88523 | 0.88523 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 3.61 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.1396 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 818781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818781 -3.5047068 -3.5047068 -128.89271 18.701718 -8.9722881 -396.40755 -3.5047068 0 818800 -3.5048805 -3.5048805 42.874943 30.680103 91.627119 6.3176057 -3.5048805 0 818900 -3.5048959 -3.5048959 0.32595663 0.27146333 -0.4461112 1.1525178 -3.5048959 0 819000 -3.504896 -3.504896 0.010903557 0.0076233421 -0.014547257 0.039634587 -3.504896 0 819100 -3.504896 -3.504896 0.00027731978 0.00014935186 -0.00034410979 0.0010267173 -3.504896 0 819136 -3.504896 -3.504896 -1.1777129e-07 -1.7183581e-05 1.9967051e-05 -3.1367843e-06 -3.504896 0 Loop time of 1.27031 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5047067571 -3.50489595016 -3.50489595016 Force two-norm initial, final = 0.035437 5.67111e-09 Force max component initial, final = 0.0292498 1.47267e-09 Final line search alpha, max atom move = 0.5 7.36335e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026872 | 0.026872 | 0.026872 | 0.0 | 2.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.03 Other | | 0.1802 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 819136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819136 -3.5068942 -3.5068942 -142.72901 14.741747 -6.6122811 -436.31651 -3.5068942 0 819200 -3.5071276 -3.5071276 0.43044323 0.8074451 1.7320963 -1.2482117 -3.5071276 0 819300 -3.5071278 -3.5071278 0.016125884 0.15576746 0.025100285 -0.13249009 -3.5071278 0 819400 -3.5071278 -3.5071278 0.0045391882 0.003941928 0.014010302 -0.0043346656 -3.5071278 0 819491 -3.5071278 -3.5071278 6.7242472e-06 2.3512719e-05 -1.3104267e-06 -2.0295505e-06 -3.5071278 0 Loop time of 1.23648 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50689422952 -3.50712781213 -3.50712781213 Force two-norm initial, final = 0.0390778 2.78732e-09 Force max component initial, final = 0.0321787 1.733e-09 Final line search alpha, max atom move = 0.5 8.66498e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058368 | 0.058368 | 0.058368 | 0.0 | 4.72 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.03 Other | | 0.1052 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 819491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819491 -3.5092954 -3.5092954 -151.69057 7.7247096 -4.4084067 -458.38801 -3.5092954 0 819500 -3.5095089 -3.5095089 28.95634 22.193693 140.35735 -75.682028 -3.5095089 0 819600 -3.5095601 -3.5095601 2.877505 0.64731839 0.34502602 7.6401705 -3.5095601 0 819700 -3.5095601 -3.5095601 0.098656796 0.20969878 0.059487568 0.026784035 -3.5095601 0 819800 -3.5095601 -3.5095601 -0.0005869604 -0.00066868283 -0.0024556764 0.001363478 -3.5095601 0 819847 -3.5095601 -3.5095601 8.9823765e-07 -5.1884854e-06 -1.6019566e-05 2.3902764e-05 -3.5095601 0 Loop time of 1.30245 on 1 procs for 356 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50929541052 -3.50956014558 -3.50956014558 Force two-norm initial, final = 0.0412791 6.83453e-08 Force max component initial, final = 0.0337885 1.9813e-08 Final line search alpha, max atom move = 0.5 9.90651e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.095 | 1.095 | 1.095 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042923 | 0.042923 | 0.042923 | 0.0 | 3.30 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.03 Other | | 0.164 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 819847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819847 -3.5117946 -3.5117946 -154.44029 -4.844132 0.92895859 -459.40568 -3.5117946 0 819900 -3.5120609 -3.5120609 3.3060258 -9.2488878 19.372503 -0.20553782 -3.5120609 0 820000 -3.512065 -3.512065 0.13045677 -0.04273132 0.14541701 0.28868461 -3.512065 0 820100 -3.512065 -3.512065 2.7234554e-05 0.00011121816 0.00071983986 -0.00074935436 -3.512065 0 820200 -3.512065 -3.512065 1.625969e-06 2.2043937e-06 4.9070303e-07 2.1828102e-06 -3.512065 0 820203 -3.512065 -3.512065 8.9972371e-09 2.6765706e-07 -2.5376291e-07 1.3097559e-08 -3.512065 0 Loop time of 0.988221 on 1 procs for 356 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51179460141 -3.51206504181 -3.51206504181 Force two-norm initial, final = 0.0415555 3.53069e-10 Force max component initial, final = 0.0338448 7.99988e-11 Final line search alpha, max atom move = 0.5 3.99994e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82712 | 0.82712 | 0.82712 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04259 | 0.04259 | 0.04259 | 0.0 | 4.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.04 Other | | 0.118 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 820203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820203 -3.5141917 -3.5141917 -146.07472 -22.510671 10.169307 -425.88279 -3.5141917 0 820300 -3.5144262 -3.5144262 0.68761685 0.38766939 1.630838 0.044343184 -3.5144262 0 820400 -3.5144263 -3.5144263 0.055957142 0.11036478 0.034317164 0.023189479 -3.5144263 0 820500 -3.5144263 -3.5144263 0.0027137329 0.0018782111 0.0040110435 0.0022519441 -3.5144263 0 820600 -3.5144263 -3.5144263 -7.6135997e-05 -0.00012712721 -8.7295622e-05 -1.398516e-05 -3.5144263 0 820700 -3.5144263 -3.5144263 1.2775803e-06 1.0713769e-06 -2.216815e-06 4.9781789e-06 -3.5144263 0 820800 -3.5144263 -3.5144263 8.3555057e-09 1.4110239e-08 1.4377337e-08 -3.4210585e-09 -3.5144263 0 820863 -3.5144263 -3.5144263 8.5135462e-10 5.651724e-10 1.0646063e-09 9.2428522e-10 -3.5144263 0 Loop time of 2.44817 on 1 procs for 660 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51419172511 -3.5144262913 -3.5144262913 Force two-norm initial, final = 0.0387208 1.83251e-13 Force max component initial, final = 0.0313583 7.83516e-14 Final line search alpha, max atom move = 1 7.83516e-14 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.081 | 2.081 | 2.081 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094481 | 0.094481 | 0.094481 | 0.0 | 3.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2717 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 820863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820863 -3.5161895 -3.5161895 -121.28163 -43.511584 23.28318 -343.61647 -3.5161895 0 820900 -3.5163378 -3.5163378 -12.691013 -35.79194 9.5163319 -11.797433 -3.5163378 0 821000 -3.5163413 -3.5163413 -0.79561112 -1.0878584 -0.69905552 -0.59991941 -3.5163413 0 821100 -3.5163414 -3.5163414 -0.18450488 -0.24059305 -0.12921059 -0.183711 -3.5163414 0 821200 -3.5163414 -3.5163414 -0.0015139855 0.0041146377 -0.0017625913 -0.0068940029 -3.5163414 0 821219 -3.5163414 -3.5163414 -0.00014377062 3.041011e-05 -0.00029296707 -0.00016875492 -3.5163414 0 Loop time of 1.01413 on 1 procs for 356 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51618953966 -3.51634135868 -3.51634135868 Force two-norm initial, final = 0.0315619 6.89681e-07 Force max component initial, final = 0.0252886 1.53825e-07 Final line search alpha, max atom move = 0.5 7.69125e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83572 | 0.83572 | 0.83572 | 0.0 | 82.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040786 | 0.040786 | 0.040786 | 0.0 | 4.02 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.04 Other | | 0.1371 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 821219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821219 -3.5174417 -3.5174417 -73.853644 -59.265346 45.331191 -207.62678 -3.5174417 0 821300 -3.5174965 -3.5174965 -0.041083316 -0.53139337 0.6151706 -0.20702718 -3.5174965 0 821400 -3.5174966 -3.5174966 0.010328523 0.02587717 0.037349136 -0.032240736 -3.5174966 0 821500 -3.5174966 -3.5174966 -0.0001087074 3.9335767e-05 -0.0002081253 -0.00015733267 -3.5174966 0 821581 -3.5174966 -3.5174966 3.882455e-07 1.416538e-06 -1.5106848e-06 1.2588833e-06 -3.5174966 0 Loop time of 0.913387 on 1 procs for 362 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51744166104 -3.51749655361 -3.51749655361 Force two-norm initial, final = 0.0198311 4.23039e-10 Force max component initial, final = 0.0152746 1.11103e-10 Final line search alpha, max atom move = 0.5 5.55516e-11 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7348 | 0.7348 | 0.7348 | 0.0 | 80.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032815 | 0.032815 | 0.032815 | 0.0 | 3.59 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Other | | 0.1452 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 821581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821581 -3.5177234 -3.5177234 -17.303792 -77.00008 65.438395 -40.34969 -3.5177234 0 821600 -3.517726 -3.517726 1.7883309 1.7628036 0.53033523 3.0718538 -3.517726 0 821700 -3.5177261 -3.5177261 -0.050461935 -0.025309576 -0.012459925 -0.1136163 -3.5177261 0 821800 -3.5177261 -3.5177261 -8.8456831e-05 0.00029252155 0.00028583461 -0.00084372665 -3.5177261 0 821900 -3.5177261 -3.5177261 2.9721719e-05 4.5748888e-05 3.9948742e-05 3.4675281e-06 -3.5177261 0 821937 -3.5177261 -3.5177261 -3.1228842e-08 4.1716573e-07 -4.5348898e-07 -5.7363266e-08 -3.5177261 0 Loop time of 0.888813 on 1 procs for 356 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5177234458 -3.51772610168 -3.51772610168 Force two-norm initial, final = 0.00830228 1.11958e-09 Force max component initial, final = 0.00566348 2.19392e-10 Final line search alpha, max atom move = 0.5 1.09696e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73909 | 0.73909 | 0.73909 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033485 | 0.033485 | 0.033485 | 0.0 | 3.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.1157 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 821937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821937 -3.5170854 -3.5170854 39.438225 -84.198159 80.275991 122.23684 -3.5170854 0 822000 -3.517104 -3.517104 2.1432701 2.901443 1.4599625 2.0684049 -3.517104 0 822100 -3.517104 -3.517104 0.0019707972 0.01165542 0.080073703 -0.085816732 -3.517104 0 822200 -3.517104 -3.517104 -0.0015059961 -0.0021220919 -0.0026170076 0.00022111128 -3.517104 0 822293 -3.517104 -3.517104 3.5591403e-06 5.1000991e-06 2.4271479e-06 3.1501739e-06 -3.517104 0 Loop time of 1.42766 on 1 procs for 356 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51708535562 -3.51710402662 -3.51710402662 Force two-norm initial, final = 0.0141578 1.00334e-08 Force max component initial, final = 0.00899029 1.84743e-09 Final line search alpha, max atom move = 0.5 9.23717e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 80.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06062 | 0.06062 | 0.06062 | 0.0 | 4.25 Output | 0.015739 | 0.015739 | 0.015739 | 0.0 | 1.10 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.03 Other | | 0.1999 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 822293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822293 -3.5158265 -3.5158265 84.802814 -79.339659 88.041632 245.70647 -3.5158265 0 822300 -3.515877 -3.515877 -63.177277 -27.41356 -128.76354 -33.354733 -3.515877 0 822400 -3.5158942 -3.5158942 -0.26660744 -1.0207903 1.3499051 -1.1289372 -3.5158942 0 822500 -3.5158942 -3.5158942 -0.00039578732 -0.0015454274 0.00018839621 0.0001696692 -3.5158942 0 822600 -3.5158942 -3.5158942 -1.8605769e-06 2.938205e-07 1.4877276e-05 -2.0752827e-05 -3.5158942 0 822648 -3.5158942 -3.5158942 2.8522522e-09 -2.7458196e-07 1.8929182e-07 9.3846898e-08 -3.5158942 0 Loop time of 1.57089 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51582654183 -3.51589420304 -3.51589420304 Force two-norm initial, final = 0.0241621 7.21862e-11 Force max component initial, final = 0.0180732 2.02058e-11 Final line search alpha, max atom move = 0.5 1.01029e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3715 | 1.3715 | 1.3715 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057555 | 0.057555 | 0.057555 | 0.0 | 3.66 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.03 Other | | 0.1412 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 822648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822648 -3.5171362 -3.5171362 -84.627864 -16.030166 -0.5975473 -237.25588 -3.5171362 0 822700 -3.5172071 -3.5172071 -3.8636372 -1.8057824 -6.7109879 -3.0741412 -3.5172071 0 822800 -3.5172073 -3.5172073 -0.01616402 -0.026227215 0.010997886 -0.033262733 -3.5172073 0 822900 -3.5172073 -3.5172073 -0.00120643 -0.00085417542 -0.00078282693 -0.0019822878 -3.5172073 0 822942 -3.5172073 -3.5172073 -3.2068783e-05 -2.0013846e-05 -5.3618775e-05 -2.2573729e-05 -3.5172073 0 Loop time of 1.30974 on 1 procs for 294 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51713615065 -3.51720734784 -3.51720734784 Force two-norm initial, final = 0.0217501 5.41587e-09 Force max component initial, final = 0.0174556 3.94368e-09 Final line search alpha, max atom move = 1 3.94368e-09 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 79.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090589 | 0.090589 | 0.090589 | 0.0 | 6.92 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.03 Other | | 0.1834 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 822942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822942 -3.515763 -3.515763 98.670954 -82.135965 97.360797 280.78803 -3.515763 0 823000 -3.5158475 -3.5158475 7.4439089 2.8883338 5.1825159 14.260877 -3.5158475 0 823100 -3.5158479 -3.5158479 -0.17138546 -0.29182382 -0.42739314 0.20506059 -3.5158479 0 823200 -3.5158479 -3.5158479 -0.045179615 -0.030169671 -0.040200307 -0.065168868 -3.5158479 0 823300 -3.5158479 -3.5158479 -8.1466389e-05 0.0023651723 0.0020269606 -0.0046365321 -3.5158479 0 823311 -3.5158479 -3.5158479 -1.343168e-05 0.0008892102 -0.00089714007 -3.2365163e-05 -3.5158479 0 Loop time of 1.62153 on 1 procs for 369 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51576296927 -3.51584790473 -3.51584790473 Force two-norm initial, final = 0.027262 1.68668e-07 Force max component initial, final = 0.0206531 6.59978e-08 Final line search alpha, max atom move = 0.5 3.29989e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 2.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.03 Other | | 0.2389 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 823311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823311 -3.5142854 -3.5142854 105.50225 -72.43221 87.93911 300.99984 -3.5142854 0 823400 -3.5143831 -3.5143831 -0.030319025 0.13621482 -0.16665316 -0.060518735 -3.5143831 0 823500 -3.5143831 -3.5143831 0.006202909 0.0029420958 0.0064396804 0.0092269508 -3.5143831 0 823600 -3.5143831 -3.5143831 0.00055992908 -0.0012023051 0.00071749835 0.002164594 -3.5143831 0 823668 -3.5143831 -3.5143831 2.2703637e-06 1.7607752e-06 2.9156193e-06 2.1346966e-06 -3.5143831 0 Loop time of 1.63425 on 1 procs for 357 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51428542644 -3.51438314451 -3.51438314451 Force two-norm initial, final = 0.0287934 1.19051e-08 Force max component initial, final = 0.0221456 2.42257e-09 Final line search alpha, max atom move = 0.5 1.21129e-09 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 81.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094946 | 0.094946 | 0.094946 | 0.0 | 5.81 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.03 Other | | 0.2053 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 823668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823668 -3.5129117 -3.5129117 102.45804 -59.911071 76.380728 290.90447 -3.5129117 0 823700 -3.5129981 -3.5129981 5.8140717 3.9792421 -5.3705961 18.833569 -3.5129981 0 823800 -3.5130002 -3.5130002 -0.69751485 -2.7476459 -0.740147 1.3952483 -3.5130002 0 823900 -3.5130002 -3.5130002 -0.036202401 -0.025580995 -0.041165144 -0.041861065 -3.5130002 0 824000 -3.5130002 -3.5130002 -2.2929908e-05 0.00050004189 0.0012796355 -0.0018484671 -3.5130002 0 824100 -3.5130002 -3.5130002 -5.3965257e-06 -2.591472e-06 -8.779177e-06 -4.8189281e-06 -3.5130002 0 824200 -3.5130002 -3.5130002 -2.2108521e-07 -4.9104046e-07 1.2696989e-07 -2.9918506e-07 -3.5130002 0 824280 -3.5130002 -3.5130002 -9.024071e-09 -2.1769126e-08 4.909593e-09 -1.021268e-08 -3.5130002 0 Loop time of 2.72214 on 1 procs for 612 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51291169444 -3.5130001728 -3.5130001728 Force two-norm initial, final = 0.0273875 1.86335e-12 Force max component initial, final = 0.0214091 1.60273e-12 Final line search alpha, max atom move = 1 1.60273e-12 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.32 | 2.32 | 2.32 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057632 | 0.057632 | 0.057632 | 0.0 | 2.12 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.61 Other | | 0.3278 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 824280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824280 -3.5117423 -3.5117423 86.804544 -49.255505 61.309628 248.35951 -3.5117423 0 824300 -3.5118045 -3.5118045 -24.957041 -3.600589 -12.781153 -58.48938 -3.5118045 0 824400 -3.5118079 -3.5118079 -0.24295849 -0.42423013 -0.14060755 -0.1640378 -3.5118079 0 824500 -3.5118079 -3.5118079 0.0042710109 0.0067315799 0.0031384462 0.0029430065 -3.5118079 0 824600 -3.5118079 -3.5118079 -2.2393911e-05 -2.6330749e-05 -2.3797085e-05 -1.7053897e-05 -3.5118079 0 824700 -3.5118079 -3.5118079 -9.4530252e-07 -1.5482247e-06 -2.5615968e-07 -1.0315231e-06 -3.5118079 0 824710 -3.5118079 -3.5118079 -2.3314357e-06 -3.3982889e-06 -1.2643565e-06 -2.3316618e-06 -3.5118079 0 Loop time of 1.90333 on 1 procs for 430 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 = -3.51174231004 -3.51180788166 -3.51180788166 Force two-norm initial, final = 0.0233387 3.29332e-10 Force max component initial, final = 0.0182832 2.5025e-10 Final line search alpha, max atom move = 1 2.5025e-10 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0935 | 0.0935 | 0.0935 | 0.0 | 4.91 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.03 Other | | 0.2688 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 824710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824710 -3.510827 -3.510827 70.260525 -34.404695 47.180534 198.00574 -3.510827 0 824800 -3.5108683 -3.5108683 0.049007331 0.027864974 -0.13459818 0.2537552 -3.5108683 0 824900 -3.5108683 -3.5108683 -0.0017133714 0.00093046514 -0.011499148 0.0054285686 -3.5108683 0 824908 -3.5108683 -3.5108683 0.00050564255 -0.00093688351 0.00078289901 0.0016709122 -3.5108683 0 Loop time of 0.892899 on 1 procs for 198 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51082699487 -3.51086831277 -3.51086831277 Force two-norm initial, final = 0.0184394 1.92688e-07 Force max component initial, final = 0.0145801 1.23035e-07 Final line search alpha, max atom move = 1 1.23035e-07 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79491 | 0.79491 | 0.79491 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 2.14 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.03 Other | | 0.07853 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 824908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824908 -3.5101919 -3.5101919 47.918316 -25.189504 32.003995 136.94045 -3.5101919 0 825000 -3.510212 -3.510212 0.46359728 0.51422233 0.53193759 0.34463191 -3.510212 0 825100 -3.510212 -3.510212 -0.02343746 -0.013516368 -0.01622188 -0.040574131 -3.510212 0 825200 -3.510212 -3.510212 0.00013626292 -7.9026827e-05 0.00010614456 0.00038167103 -3.510212 0 825281 -3.510212 -3.510212 4.779378e-06 6.5681575e-06 4.5111433e-06 3.2588331e-06 -3.510212 0 Loop time of 1.68861 on 1 procs for 373 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51019187486 -3.51021202993 -3.51021202993 Force two-norm initial, final = 0.012767 2.58703e-09 Force max component initial, final = 0.0100856 5.93608e-10 Final line search alpha, max atom move = 0.5 2.96804e-10 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096114 | 0.096114 | 0.096114 | 0.0 | 5.69 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.03 Other | | 0.1779 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 825281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825281 -3.5098472 -3.5098472 25.508 -14.302746 16.39095 74.435796 -3.5098472 0 825300 -3.509853 -3.509853 -0.19889777 -6.2976207 2.8746492 2.8262782 -3.509853 0 825400 -3.5098533 -3.5098533 -0.04226803 -0.02710699 -0.074391664 -0.025305435 -3.5098533 0 825500 -3.5098533 -3.5098533 -0.000144298 8.4723126e-05 -0.00034423282 -0.00017338431 -3.5098533 0 825600 -3.5098533 -3.5098533 -7.1014974e-06 -5.6583641e-06 -1.8055424e-05 2.4092958e-06 -3.5098533 0 825636 -3.5098533 -3.5098533 -7.6436393e-12 5.2940774e-08 -1.9005002e-08 -3.3958702e-08 -3.5098533 0 Loop time of 1.53114 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50984722415 -3.50985328731 -3.50985328731 Force two-norm initial, final = 0.00693486 5.46107e-11 Force max component initial, final = 0.00548298 1.1526e-11 Final line search alpha, max atom move = 0.5 5.76302e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 79.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0722 | 0.0722 | 0.0722 | 0.0 | 4.72 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.03 Other | | 0.2479 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 825636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825636 -3.5097955 -3.5097955 4.2703737 -2.2182379 2.7623748 12.266984 -3.5097955 0 825700 -3.5097957 -3.5097957 0.06260804 0.061232106 0.069503917 0.057088096 -3.5097957 0 825800 -3.5097957 -3.5097957 6.2688139e-06 -6.3389497e-07 -1.4562435e-05 3.4002771e-05 -3.5097957 0 825900 -3.5097957 -3.5097957 -2.5409957e-07 -3.5502044e-07 -2.2766949e-07 -1.7960879e-07 -3.5097957 0 826000 -3.5097957 -3.5097957 1.089122e-09 1.556145e-09 4.3051595e-10 1.280705e-09 -3.5097957 0 826004 -3.5097957 -3.5097957 -8.9040586e-10 -2.1606046e-09 6.5347765e-10 -1.1640906e-09 -3.5097957 0 Loop time of 1.66187 on 1 procs for 368 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50979549424 -3.50979566494 -3.50979566494 Force two-norm initial, final = 0.00114747 1.97676e-13 Force max component initial, final = 0.000903663 1.59166e-13 Final line search alpha, max atom move = 1 1.59166e-13 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 4.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.03 Other | | 0.1775 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 826004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826004 -3.5100371 -3.5100371 -17.673523 8.4144677 -11.137799 -50.297239 -3.5100371 0 826100 -3.5100398 -3.5100398 -0.019777762 -0.010333777 0.0052243957 -0.054223905 -3.5100398 0 826200 -3.5100398 -3.5100398 -2.6292949e-05 8.5267114e-05 5.3397583e-05 -0.00021754354 -3.5100398 0 826300 -3.5100398 -3.5100398 1.2700813e-07 2.232239e-06 -2.7955475e-07 -1.5716599e-06 -3.5100398 0 826400 -3.5100398 -3.5100398 1.0546763e-08 -9.7628797e-09 2.5909611e-08 1.5493558e-08 -3.5100398 0 826413 -3.5100398 -3.5100398 1.6544628e-08 8.7152596e-08 -1.161306e-07 7.8611891e-08 -3.5100398 0 Loop time of 1.81432 on 1 procs for 409 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51003712765 -3.51003983677 -3.51003983677 Force two-norm initial, final = 0.00461513 1.2702e-11 Force max component initial, final = 0.00370526 8.5546e-12 Final line search alpha, max atom move = 1 8.5546e-12 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 5.78 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.03 Other | | 0.233 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109194 ave 109194 max 109194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109194 Ave neighs/atom = 941.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 826413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826413 -3.5105718 -3.5105718 -34.968748 21.584033 -21.450565 -105.03971 -3.5105718 0 826500 -3.5105847 -3.5105847 -0.16839219 0.48339181 0.25608132 -1.2446497 -3.5105847 0 826600 -3.5105848 -3.5105848 0.025168216 0.005930443 -0.0061482988 0.075722505 -3.5105848 0 826700 -3.5105848 -3.5105848 -0.00085812882 -0.00073072483 -0.00089092177 -0.00095273985 -3.5105848 0 826769 -3.5105848 -3.5105848 1.0744774e-06 3.4733083e-07 1.6970217e-06 1.1790795e-06 -3.5105848 0 Loop time of 1.60987 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51057183486 -3.51058475041 -3.51058475041 Force two-norm initial, final = 0.00981306 6.49525e-09 Force max component initial, final = 0.00773756 1.16097e-09 Final line search alpha, max atom move = 0.5 5.80485e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058165 | 0.058165 | 0.058165 | 0.0 | 3.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.03 Other | | 0.1923 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 826769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826769 -3.5113908 -3.5113908 -56.687882 29.587461 -37.5357 -162.11541 -3.5113908 0 826800 -3.5114207 -3.5114207 1.8194947 2.315469 3.6266191 -0.48360395 -3.5114207 0 826900 -3.5114213 -3.5114213 -0.097675119 0.10281968 0.17119069 -0.56703573 -3.5114213 0 827000 -3.5114213 -3.5114213 -0.0011023885 -0.0011278765 -0.00095000118 -0.0012292879 -3.5114213 0 827100 -3.5114213 -3.5114213 -2.8182073e-06 -1.1528139e-06 -1.3219367e-05 5.9175593e-06 -3.5114213 0 827200 -3.5114213 -3.5114213 -4.4812711e-06 -3.6247825e-06 -4.2611698e-06 -5.5578611e-06 -3.5114213 0 827300 -3.5114213 -3.5114213 -1.303621e-07 -1.1932587e-07 -1.3227764e-07 -1.3948279e-07 -3.5114213 0 827351 -3.5114213 -3.5114213 1.0166332e-08 -1.05203e-08 -1.6285654e-08 5.7304949e-08 -3.5114213 0 Loop time of 2.63699 on 1 procs for 582 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51139079678 -3.51142130257 -3.51142130257 Force two-norm initial, final = 0.0150779 4.67663e-12 Force max component initial, final = 0.0119406 4.22085e-12 Final line search alpha, max atom move = 1 4.22085e-12 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1352 | 2.1352 | 2.1352 | 0.0 | 80.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096297 | 0.096297 | 0.096297 | 0.0 | 3.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.03 Other | | 0.4045 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 827351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827351 -3.5124715 -3.5124715 -73.041644 39.967011 -49.759085 -209.33286 -3.5124715 0 827400 -3.5125229 -3.5125229 10.534649 4.7651956 18.225857 8.6128961 -3.5125229 0 827500 -3.5125237 -3.5125237 0.80400829 0.3393122 0.48382001 1.5888927 -3.5125237 0 827600 -3.5125237 -3.5125237 0.010540715 0.07526715 -0.060010747 0.016365741 -3.5125237 0 827689 -3.5125237 -3.5125237 0.0033202011 0.0018851845 0.0049754023 0.0031000165 -3.5125237 0 Loop time of 1.51273 on 1 procs for 338 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51247145268 -3.5125236608 -3.5125236608 Force two-norm initial, final = 0.0195596 4.85522e-07 Force max component initial, final = 0.0154156 3.66323e-07 Final line search alpha, max atom move = 1 3.66323e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047272 | 0.047272 | 0.047272 | 0.0 | 3.12 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.03 Other | | 0.1591 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 827689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827689 -3.5137722 -3.5137722 -87.731034 48.166434 -63.077974 -248.28156 -3.5137722 0 827700 -3.5138354 -3.5138354 -2.7054597 -66.206157 1.1882847 56.901493 -3.5138354 0 827800 -3.5138466 -3.5138466 -0.74065338 -0.40430188 0.59167906 -2.4093373 -3.5138466 0 827900 -3.5138466 -3.5138466 -0.011166834 -0.017056257 -0.003178585 -0.013265662 -3.5138466 0 828000 -3.5138466 -3.5138466 -0.00020124531 -0.00021747588 -0.00025745725 -0.00012880279 -3.5138466 0 828058 -3.5138466 -3.5138466 6.0070734e-09 1.9329818e-06 -3.264287e-06 1.3493264e-06 -3.5138466 0 Loop time of 1.61417 on 1 procs for 369 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51377215808 -3.51384656763 -3.51384656763 Force two-norm initial, final = 0.0232693 1.39339e-09 Force max component initial, final = 0.0182795 2.61396e-10 Final line search alpha, max atom move = 0.5 1.30698e-10 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3503 | 1.3503 | 1.3503 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034241 | 0.034241 | 0.034241 | 0.0 | 2.12 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.016159 | 0.016159 | 0.016159 | 0.0 | 1.00 Other | | 0.2133 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 828058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828058 -3.5152145 -3.5152145 -94.999323 59.767712 -73.917713 -270.84797 -3.5152145 0 828100 -3.5153029 -3.5153029 8.6005568 -4.4412147 7.8559635 22.386922 -3.5153029 0 828200 -3.5153037 -3.5153037 0.015891453 -0.012364608 0.014800122 0.045238846 -3.5153037 0 828300 -3.5153037 -3.5153037 6.3760351e-05 -0.00011281658 -5.304495e-05 0.00035714259 -3.5153037 0 828400 -3.5153037 -3.5153037 1.6710394e-07 8.2678535e-08 -5.8265233e-07 1.0012856e-06 -3.5153037 0 828500 -3.5153037 -3.5153037 1.6378122e-07 1.0771814e-07 2.7969669e-08 3.5565585e-07 -3.5153037 0 828557 -3.5153037 -3.5153037 -9.000818e-08 -3.1160566e-08 -7.1506504e-08 -1.6735747e-07 -3.5153037 0 Loop time of 2.30439 on 1 procs for 499 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51521447039 -3.51530371267 -3.51530371267 Force two-norm initial, final = 0.0255462 1.47959e-11 Force max component initial, final = 0.0199354 1.23188e-11 Final line search alpha, max atom move = 1 1.23188e-11 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 79.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094177 | 0.094177 | 0.094177 | 0.0 | 4.09 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.03 Other | | 0.3745 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 828557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828557 -3.5166531 -3.5166531 -91.133747 70.787183 -83.495041 -260.69338 -3.5166531 0 828600 -3.5167379 -3.5167379 -7.6809752 -0.019750683 -5.1467882 -17.876387 -3.5167379 0 828700 -3.5167392 -3.5167392 0.12881189 0.34782655 0.11237404 -0.073764924 -3.5167392 0 828800 -3.5167392 -3.5167392 0.016850349 0.0023158615 0.035037617 0.01319757 -3.5167392 0 828900 -3.5167392 -3.5167392 -0.00023754874 -0.00057711038 0.00033717082 -0.00047270665 -3.5167392 0 828912 -3.5167392 -3.5167392 4.8961622e-06 0.0003010834 -0.00023447748 -5.1917434e-05 -3.5167392 0 Loop time of 1.63465 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51665308728 -3.51673919649 -3.51673919649 Force two-norm initial, final = 0.0251485 5.71547e-08 Force max component initial, final = 0.0191824 2.21443e-08 Final line search alpha, max atom move = 0.5 1.10721e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2812 | 1.2812 | 1.2812 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 6.53 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.03 Other | | 0.246 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 828912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828912 -3.5178581 -3.5178581 -72.929178 80.560313 -88.668187 -210.67966 -3.5178581 0 829000 -3.5179165 -3.5179165 -0.7923034 -0.97969858 -1.7738986 0.37668697 -3.5179165 0 829100 -3.5179166 -3.5179166 0.59155068 0.61219021 0.78235813 0.3801037 -3.5179166 0 829200 -3.5179166 -3.5179166 -0.014007756 -0.0027696962 -0.015189082 -0.024064488 -3.5179166 0 829268 -3.5179166 -3.5179166 2.429672e-05 8.9462154e-05 9.3053492e-06 -2.5877342e-05 -3.5179166 0 Loop time of 1.58844 on 1 procs for 356 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51785805545 -3.517916598 -3.517916598 Force two-norm initial, final = 0.0213274 1.95227e-07 Force max component initial, final = 0.0154979 3.53091e-08 Final line search alpha, max atom move = 0.5 1.76545e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 79.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042251 | 0.042251 | 0.042251 | 0.0 | 2.66 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.03 Other | | 0.2891 | | | 18.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 829268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829268 -3.5185137 -3.5185137 -37.227509 87.908307 -88.144463 -111.44637 -3.5185137 0 829300 -3.5185306 -3.5185306 -11.432017 -12.897913 -18.919281 -2.478858 -3.5185306 0 829400 -3.5185312 -3.5185312 0.32343017 0.44098318 0.096978436 0.43232888 -3.5185312 0 829500 -3.5185312 -3.5185312 -0.0052802522 -0.0013444488 -0.010132545 -0.0043637631 -3.5185312 0 829600 -3.5185312 -3.5185312 3.8795705e-05 0.00010254653 -1.7345435e-05 3.118602e-05 -3.5185312 0 829619 -3.5185312 -3.5185312 -2.9031301e-05 -4.8791954e-05 -7.1376437e-06 -3.1164304e-05 -3.5185312 0 Loop time of 1.36926 on 1 procs for 351 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51851372183 -3.51853119975 -3.51853119975 Force two-norm initial, final = 0.0138218 6.36144e-09 Force max component initial, final = 0.00819636 3.58728e-09 Final line search alpha, max atom move = 1 3.58728e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079916 | 0.079916 | 0.079916 | 0.0 | 5.84 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.03 Other | | 0.1697 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 829619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829619 -3.5183028 -3.5183028 16.42364 89.473886 -79.36553 39.162563 -3.5183028 0 829700 -3.5183056 -3.5183056 -0.033318581 -0.039999339 -0.028822516 -0.031133887 -3.5183056 0 829800 -3.5183056 -3.5183056 -0.018235422 -0.021930162 -0.0029800639 -0.029796039 -3.5183056 0 829900 -3.5183056 -3.5183056 0.00093081643 0.0010791851 0.002028746 -0.00031548189 -3.5183056 0 829975 -3.5183056 -3.5183056 4.1959394e-06 2.928084e-06 3.4449337e-06 6.2148004e-06 -3.5183056 0 Loop time of 1.4405 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51830277608 -3.51830557367 -3.51830557367 Force two-norm initial, final = 0.00950329 1.76718e-08 Force max component initial, final = 0.00657968 3.27912e-09 Final line search alpha, max atom move = 0.5 1.63956e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030404 | 0.030404 | 0.030404 | 0.0 | 2.11 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.03 Other | | 0.1321 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 829975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829975 -3.5170795 -3.5170795 82.565267 82.956842 -62.291375 227.03033 -3.5170795 0 830000 -3.5171361 -3.5171361 1.145829 6.0709063 -4.7745997 2.1411805 -3.5171361 0 830100 -3.5171381 -3.5171381 -0.2683793 -0.39874811 -0.15523332 -0.25115646 -3.5171381 0 830200 -3.5171381 -3.5171381 -0.0045715837 -0.012403302 0.0050250481 -0.0063364967 -3.5171381 0 830300 -3.5171381 -3.5171381 0.00048525088 0.00082768732 0.00022194389 0.00040612144 -3.5171381 0 830330 -3.5171381 -3.5171381 -6.6430409e-07 3.823697e-07 -1.3717656e-05 1.1342374e-05 -3.5171381 0 Loop time of 1.35442 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51707950634 -3.51713808314 -3.51713808314 Force two-norm initial, final = 0.0222196 7.03797e-09 Force max component initial, final = 0.016696 1.54136e-09 Final line search alpha, max atom move = 0.5 7.70681e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 3.29 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.03 Other | | 0.1542 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 830330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830330 -3.5150023 -3.5150023 143.52953 67.453012 -41.258248 404.39383 -3.5150023 0 830400 -3.5151765 -3.5151765 -0.53558959 1.8133058 -0.32451799 -3.0955565 -3.5151765 0 830500 -3.5151766 -3.5151766 -0.0023746131 -0.018238066 0.012324278 -0.001210052 -3.5151766 0 830600 -3.5151766 -3.5151766 -2.8718595e-05 -2.815822e-05 -0.00018862092 0.00013062336 -3.5151766 0 830601 -3.5151766 -3.5151766 5.4863523e-05 -6.1508023e-05 0.00010035888 0.00012573972 -3.5151766 0 Loop time of 1.1201 on 1 procs for 271 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 = -3.51500226918 -3.51517657627 -3.51517657627 Force two-norm initial, final = 0.0375417 1.38286e-08 Force max component initial, final = 0.0297459 9.24821e-09 Final line search alpha, max atom move = 1 9.24821e-09 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93028 | 0.93028 | 0.93028 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072122 | 0.072122 | 0.072122 | 0.0 | 6.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.03 Other | | 0.1173 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 830601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830601 -3.5124475 -3.5124475 185.2534 44.42491 -22.396473 533.73175 -3.5124475 0 830700 -3.5127319 -3.5127319 0.082362733 -0.13864774 0.4924614 -0.10672546 -3.5127319 0 830800 -3.5127319 -3.5127319 0.0046606929 -0.033554946 0.023342905 0.02419412 -3.5127319 0 830894 -3.5127319 -3.5127319 0.00050508464 -0.00020759528 0.00076138373 0.00096146545 -3.5127319 0 Loop time of 1.24957 on 1 procs for 293 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51244751418 -3.51273191017 -3.51273191017 Force two-norm initial, final = 0.0487904 1.20732e-07 Force max component initial, final = 0.0392746 7.07425e-08 Final line search alpha, max atom move = 0.5 3.53713e-08 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98369 | 0.98369 | 0.98369 | 0.0 | 78.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 2.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.03 Other | | 0.2383 | | | 19.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 830894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830894 -3.5097776 -3.5097776 197.48306 15.901806 -10.868253 587.41562 -3.5097776 0 830900 -3.5100252 -3.5100252 85.31884 58.817184 56.827273 140.31206 -3.5100252 0 831000 -3.510115 -3.510115 0.51144916 0.36416909 -0.47908371 1.6492621 -3.510115 0 831100 -3.5101151 -3.5101151 0.22866319 0.27483278 0.023230601 0.3879262 -3.5101151 0 831200 -3.5101151 -3.5101151 0.016677895 0.035173767 0.011292865 0.003567054 -3.5101151 0 831300 -3.5101151 -3.5101151 0.0014345355 -0.0025486386 0.0032714653 0.0035807799 -3.5101151 0 831400 -3.5101151 -3.5101151 4.8752767e-06 1.3280037e-06 6.282556e-06 7.0152702e-06 -3.5101151 0 831500 -3.5101151 -3.5101151 1.0191781e-07 2.5976825e-08 -2.8292913e-08 3.0806953e-07 -3.5101151 0 831593 -3.5101151 -3.5101151 4.4915929e-11 1.2579718e-09 -2.1825949e-09 1.0593709e-09 -3.5101151 0 Loop time of 2.71045 on 1 procs for 699 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50977760424 -3.51011513557 -3.51011513557 Force two-norm initial, final = 0.0535061 2.13535e-13 Force max component initial, final = 0.0432463 1.60769e-13 Final line search alpha, max atom move = 1 1.60769e-13 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2987 | 2.2987 | 2.2987 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 3.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.03 Other | | 0.3051 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 831593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831593 -3.5072284 -3.5072284 195.6698 -3.4311127 -1.4924125 591.93292 -3.5072284 0 831600 -3.5074841 -3.5074841 -161.28286 -240.18887 -292.44148 48.781781 -3.5074841 0 831700 -3.5075623 -3.5075623 0.47384703 0.99759014 -0.53246266 0.9564136 -3.5075623 0 831800 -3.5075624 -3.5075624 -0.0026636979 -0.0017204583 -0.00014578802 -0.0061248476 -3.5075624 0 831900 -3.5075624 -3.5075624 -0.00010206664 -7.5891497e-05 -0.00025135735 2.1048932e-05 -3.5075624 0 831923 -3.5075624 -3.5075624 -2.4811607e-05 1.4856635e-05 -1.3546292e-06 -8.7936825e-05 -3.5075624 0 Loop time of 1.31726 on 1 procs for 330 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5072284252 -3.50756235455 -3.50756235455 Force two-norm initial, final = 0.0536366 7.93996e-09 Force max component initial, final = 0.0436033 6.47724e-09 Final line search alpha, max atom move = 1 6.47724e-09 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1219 | 1.1219 | 1.1219 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027461 | 0.027461 | 0.027461 | 0.0 | 2.08 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.03 Other | | 0.1674 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 831923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831923 -3.5049101 -3.5049101 184.5208 -13.288314 4.6683898 562.18231 -3.5049101 0 832000 -3.5052068 -3.5052068 -0.71869965 -3.8726241 -2.1840581 3.9005833 -3.5052068 0 832100 -3.5052071 -3.5052071 -0.095145087 0.09660848 0.52075802 -0.90280176 -3.5052071 0 832200 -3.5052071 -3.5052071 -0.0032109829 0.0010687707 -0.00071820381 -0.0099835156 -3.5052071 0 832300 -3.5052071 -3.5052071 0.0008206015 0.00071206708 0.0014253204 0.00032441706 -3.5052071 0 832400 -3.5052071 -3.5052071 -8.3081634e-06 -2.0491296e-05 -1.8672502e-05 1.4239308e-05 -3.5052071 0 832485 -3.5052071 -3.5052071 -5.6908456e-08 -3.8451172e-07 -5.5520927e-08 2.6930728e-07 -3.5052071 0 Loop time of 2.24635 on 1 procs for 562 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50491013869 -3.5052071446 -3.5052071446 Force two-norm initial, final = 0.0506471 3.55104e-11 Force max component initial, final = 0.0414351 2.83586e-11 Final line search alpha, max atom move = 1 2.83586e-11 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7608 | 1.7608 | 1.7608 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081871 | 0.081871 | 0.081871 | 0.0 | 3.64 Output | 0.012377 | 0.012377 | 0.012377 | 0.0 | 0.55 Modify | 0.012871 | 0.012871 | 0.012871 | 0.0 | 0.57 Other | | 0.3785 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 832485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832485 -3.5028772 -3.5028772 165.76349 -20.874946 6.7465696 511.41885 -3.5028772 0 832500 -3.5030946 -3.5030946 3.486617 11.903433 14.057415 -15.500996 -3.5030946 0 832600 -3.5031194 -3.5031194 0.66371328 -1.7731232 3.9886133 -0.22435029 -3.5031194 0 832700 -3.5031194 -3.5031194 0.037605761 0.022736923 0.062505139 0.027575222 -3.5031194 0 832800 -3.5031194 -3.5031194 0.00029846896 0.001773224 -0.000308066 -0.00056975114 -3.5031194 0 832841 -3.5031194 -3.5031194 -2.2076442e-07 -1.086693e-06 -2.4564645e-06 2.8808643e-06 -3.5031194 0 Loop time of 1.46321 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50287720785 -3.50311941061 -3.50311941061 Force two-norm initial, final = 0.0457918 1.21486e-08 Force max component initial, final = 0.0377146 2.40999e-09 Final line search alpha, max atom move = 0.5 1.205e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055559 | 0.055559 | 0.055559 | 0.0 | 3.80 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.03 Other | | 0.2 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 832841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832841 -3.5011428 -3.5011428 140.06337 -27.216145 6.0862089 441.32004 -3.5011428 0 832900 -3.5013263 -3.5013263 -6.3040811 -15.28064 3.0071023 -6.6387061 -3.5013263 0 833000 -3.5013264 -3.5013264 -0.0046302112 -0.01127596 -0.0028991148 0.00028444059 -3.5013264 0 833077 -3.5013264 -3.5013264 0.0003633269 0.00080664842 -0.00023108445 0.00051441673 -3.5013264 0 Loop time of 0.933868 on 1 procs for 236 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50114282061 -3.50132643273 -3.50132643273 Force two-norm initial, final = 0.0395007 7.34493e-08 Force max component initial, final = 0.0325621 5.95484e-08 Final line search alpha, max atom move = 1 5.95484e-08 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77497 | 0.77497 | 0.77497 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032344 | 0.032344 | 0.032344 | 0.0 | 3.46 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Other | | 0.1262 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 833077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833077 -3.4996971 -3.4996971 117.0827 -27.075963 6.219133 372.10492 -3.4996971 0 833100 -3.499822 -3.499822 -21.457573 -21.832347 -0.24797992 -42.292392 -3.499822 0 833200 -3.4998283 -3.4998283 0.62818424 0.5711289 2.1642713 -0.85084754 -3.4998283 0 833300 -3.4998284 -3.4998284 0.24521218 0.18624783 0.046358003 0.50303069 -3.4998284 0 833400 -3.4998284 -3.4998284 -0.0010726823 -0.0016478534 -0.0030492295 0.001479036 -3.4998284 0 833433 -3.4998284 -3.4998284 -3.902744e-07 3.238456e-07 -1.4075668e-06 -8.7102014e-08 -3.4998284 0 Loop time of 1.41287 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49969705732 -3.49982835162 -3.49982835162 Force two-norm initial, final = 0.0332189 2.48246e-08 Force max component initial, final = 0.0274679 5.71287e-09 Final line search alpha, max atom move = 0.5 2.85644e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06225 | 0.06225 | 0.06225 | 0.0 | 4.41 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.03 Other | | 0.1598 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 833433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833433 -3.4985278 -3.4985278 95.062034 -23.675384 5.8474797 303.01401 -3.4985278 0 833500 -3.498615 -3.498615 -0.0071770282 2.6447624 5.2409941 -7.9072875 -3.498615 0 833600 -3.4986157 -3.4986157 -1.7823359 -3.6238428 -1.6665949 -0.056570103 -3.4986157 0 833700 -3.4986157 -3.4986157 0.08614717 0.13102376 0.15648869 -0.029070947 -3.4986157 0 833800 -3.4986157 -3.4986157 0.028853983 0.066990428 0.051773093 -0.032201571 -3.4986157 0 833900 -3.4986157 -3.4986157 2.0464437e-05 1.9475407e-05 1.8918279e-05 2.2999625e-05 -3.4986157 0 834000 -3.4986157 -3.4986157 1.0050294e-07 3.5917917e-08 1.4712869e-07 1.1846221e-07 -3.4986157 0 834081 -3.4986157 -3.4986157 9.3578081e-10 4.695217e-10 1.6809519e-09 6.5686886e-10 -3.4986157 0 Loop time of 1.75303 on 1 procs for 648 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49852780454 -3.49861570855 -3.49861570855 Force two-norm initial, final = 0.0269784 1.50679e-13 Force max component initial, final = 0.0223766 1.24169e-13 Final line search alpha, max atom move = 1 1.24169e-13 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063615 | 0.063615 | 0.063615 | 0.0 | 3.63 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0078914 | 0.0078914 | 0.0078914 | 0.0 | 0.45 Other | | 0.2272 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 834081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834081 -3.4976253 -3.4976253 70.415716 -23.814314 3.2968976 231.76457 -3.4976253 0 834100 -3.4976752 -3.4976752 8.8022397 30.521175 6.1693801 -10.283836 -3.4976752 0 834200 -3.4976782 -3.4976782 0.51601453 0.61671319 0.66385264 0.26747775 -3.4976782 0 834300 -3.4976782 -3.4976782 0.033912467 -0.021203438 -0.026116642 0.14905748 -3.4976782 0 834400 -3.4976782 -3.4976782 -0.012501766 -0.015692577 -0.01504332 -0.006769402 -3.4976782 0 834500 -3.4976782 -3.4976782 0.00010544912 0.00010702805 0.00011786399 9.1455316e-05 -3.4976782 0 834600 -3.4976782 -3.4976782 2.338626e-06 6.6848185e-07 3.921192e-06 2.426204e-06 -3.4976782 0 834700 -3.4976782 -3.4976782 1.9757321e-09 3.0694004e-09 1.784221e-09 1.0735749e-09 -3.4976782 0 834729 -3.4976782 -3.4976782 8.4585403e-10 1.0517591e-09 1.1420209e-09 3.4378216e-10 -3.4976782 0 Loop time of 2.08841 on 1 procs for 648 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49762533409 -3.49767816338 -3.49767816338 Force two-norm initial, final = 0.0206848 1.64173e-13 Force max component initial, final = 0.0171207 8.43813e-14 Final line search alpha, max atom move = 1 8.43813e-14 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091449 | 0.091449 | 0.091449 | 0.0 | 4.38 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.04 Other | | 0.2798 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 834729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834729 -3.4969768 -3.4969768 52.596455 -14.142981 3.5533786 168.37897 -3.4969768 0 834800 -3.4970047 -3.4970047 -1.1842064 -0.9571597 -1.7155656 -0.87989391 -3.4970047 0 834900 -3.4970047 -3.4970047 -0.0009485796 -0.0020954955 0.00077506762 -0.0015253109 -3.4970047 0 835000 -3.4970047 -3.4970047 -2.0012854e-05 -5.5813433e-06 -2.8284627e-05 -2.6172592e-05 -3.4970047 0 835100 -3.4970047 -3.4970047 -2.7633101e-07 1.6605755e-07 -6.0578885e-07 -3.8926172e-07 -3.4970047 0 835200 -3.4970047 -3.4970047 -1.3382659e-09 -9.6553489e-10 -2.2259791e-09 -8.2328387e-10 -3.4970047 0 835265 -3.4970047 -3.4970047 -3.9004348e-10 -1.8342876e-10 -2.1403404e-10 -7.7266766e-10 -3.4970047 0 Loop time of 2.19313 on 1 procs for 536 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49697678373 -3.49700469486 -3.49700469486 Force two-norm initial, final = 0.0149416 1.14999e-13 Force max component initial, final = 0.0124415 5.70924e-14 Final line search alpha, max atom move = 1 5.70924e-14 Iterations, force evaluations = 536 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066301 | 0.066301 | 0.066301 | 0.0 | 3.02 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.03 Other | | 0.2561 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 835265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835265 -3.4965738 -3.4965738 32.243557 -10.500224 3.0220954 104.2088 -3.4965738 0 835300 -3.4965845 -3.4965845 1.5447691 10.272937 -0.56217126 -5.0764581 -3.4965845 0 835400 -3.4965846 -3.4965846 0.031754868 0.0032142796 0.043685222 0.048365104 -3.4965846 0 835500 -3.4965846 -3.4965846 8.8528572e-06 6.1420378e-06 4.1774059e-06 1.6239128e-05 -3.4965846 0 835600 -3.4965846 -3.4965846 3.5309339e-08 2.5624048e-07 -1.8562507e-08 -1.3174995e-07 -3.4965846 0 835645 -3.4965846 -3.4965846 1.9777536e-09 4.3603517e-10 1.0355609e-09 4.4616648e-09 -3.4965846 0 Loop time of 1.51454 on 1 procs for 380 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 = -3.49657376099 -3.49658462307 -3.49658462307 Force two-norm initial, final = 0.00924695 5.00165e-13 Force max component initial, final = 0.00770143 3.29735e-13 Final line search alpha, max atom move = 1 3.29735e-13 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2494 | 1.2494 | 1.2494 | 0.0 | 82.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 3.43 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.03 Other | | 0.2127 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 835645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835645 -3.4964115 -3.4964115 12.643468 -3.3006761 0.24162389 40.989456 -3.4964115 0 835700 -3.4964133 -3.4964133 -0.13427279 -0.07768085 -0.14706193 -0.17807557 -3.4964133 0 835800 -3.4964133 -3.4964133 -0.0015023755 -0.012676455 -0.00021506851 0.0083843975 -3.4964133 0 835900 -3.4964133 -3.4964133 4.3753797e-05 0.00020904194 -0.00049743148 0.00041965092 -3.4964133 0 836000 -3.4964133 -3.4964133 5.2555606e-08 1.7312837e-08 9.5098198e-08 4.5255782e-08 -3.4964133 0 836001 -3.4964133 -3.4964133 5.2555606e-08 1.7312837e-08 9.5098198e-08 4.5255782e-08 -3.4964133 0 Loop time of 1.42267 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49641148971 -3.49641327654 -3.49641327654 Force two-norm initial, final = 0.0036592 1.4899e-10 Force max component initial, final = 0.00302964 2.84491e-11 Final line search alpha, max atom move = 0.5 1.42245e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058402 | 0.058402 | 0.058402 | 0.0 | 4.11 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.03 Other | | 0.1815 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 836001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836001 -3.4964889 -3.4964889 -3.6760905 4.638821 0.61877066 -16.285863 -3.4964889 0 836100 -3.4964892 -3.4964892 -0.023808276 -0.039433446 -0.013750108 -0.018241276 -3.4964892 0 836200 -3.4964892 -3.4964892 0.0011084461 -0.0010693858 0.0060683159 -0.0016735917 -3.4964892 0 836300 -3.4964892 -3.4964892 0.00019127332 0.00010758117 0.0001398317 0.00032640707 -3.4964892 0 836357 -3.4964892 -3.4964892 -2.7080285e-07 -1.43394e-07 -9.059529e-07 2.3693834e-07 -3.4964892 0 Loop time of 1.48807 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49648892146 -3.49648922862 -3.49648922862 Force two-norm initial, final = 0.00151226 2.3407e-09 Force max component initial, final = 0.00120379 4.14448e-10 Final line search alpha, max atom move = 0.5 2.07224e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 80.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088125 | 0.088125 | 0.088125 | 0.0 | 5.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.03 Other | | 0.2051 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 836357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836357 -3.4968049 -3.4968049 -24.11457 5.9722378 -1.6091039 -76.706844 -3.4968049 0 836400 -3.4968111 -3.4968111 -0.25849255 -0.46892018 -1.2540814 0.94752396 -3.4968111 0 836500 -3.4968111 -3.4968111 0.019905891 0.017957316 -0.0069200636 0.048680422 -3.4968111 0 836600 -3.4968111 -3.4968111 2.7187058e-05 2.1186251e-05 6.0842101e-05 -4.6717961e-07 -3.4968111 0 836700 -3.4968111 -3.4968111 -7.0780325e-08 -1.0623656e-07 2.6762404e-08 -1.3286682e-07 -3.4968111 0 836712 -3.4968111 -3.4968111 -2.6772647e-10 2.9792261e-08 -2.3992913e-08 -6.6025276e-09 -3.4968111 0 Loop time of 1.48896 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49680494301 -3.49681114702 -3.49681114702 Force two-norm initial, final = 0.00678845 6.25748e-12 Force max component initial, final = 0.0056698 2.20188e-12 Final line search alpha, max atom move = 0.5 1.10094e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041002 | 0.041002 | 0.041002 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.03 Other | | 0.1928 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 836712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836712 -3.4973642 -3.4973642 -40.816818 13.709343 -2.7662623 -133.39354 -3.4973642 0 836800 -3.4973834 -3.4973834 -0.079934101 -0.085151396 0.024622052 -0.17927296 -3.4973834 0 836900 -3.4973834 -3.4973834 0.0013436878 0.0024796191 0.0022436694 -0.00069222504 -3.4973834 0 836949 -3.4973834 -3.4973834 -0.0011853338 -0.0019307309 0.00055768474 -0.0021829554 -3.4973834 0 Loop time of 0.996748 on 1 procs for 237 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4973641966 -3.49738341736 -3.49738341736 Force two-norm initial, final = 0.0118431 2.28705e-07 Force max component initial, final = 0.00985888 1.61338e-07 Final line search alpha, max atom move = 1 1.61338e-07 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.801 | 0.801 | 0.801 | 0.0 | 80.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 6.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.03 Other | | 0.1334 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108810 ave 108810 max 108810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108810 Ave neighs/atom = 938.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 836949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836949 -3.4981751 -3.4981751 -59.714625 15.032862 -3.9167068 -190.26003 -3.4981751 0 837000 -3.4982148 -3.4982148 -0.19154378 3.6865678 -0.065590109 -4.195609 -3.4982148 0 837100 -3.4982149 -3.4982149 -0.0050592624 -0.051387329 0.070200645 -0.033991103 -3.4982149 0 837200 -3.4982149 -3.4982149 0.00057539422 -0.00017954065 -0.0004712889 0.0023770122 -3.4982149 0 837300 -3.4982149 -3.4982149 -1.1959189e-05 -4.5435712e-06 -1.5229805e-05 -1.610419e-05 -3.4982149 0 837304 -3.4982149 -3.4982149 9.3199953e-08 4.3003372e-06 -9.6970975e-06 5.6763602e-06 -3.4982149 0 Loop time of 1.4178 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49817512768 -3.49821488756 -3.49821488756 Force two-norm initial, final = 0.0168693 2.13115e-09 Force max component initial, final = 0.0140595 7.16429e-10 Final line search alpha, max atom move = 0.5 3.58215e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 81.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07316 | 0.07316 | 0.07316 | 0.0 | 5.16 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.03 Other | | 0.1952 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 837304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837304 -3.4992475 -3.4992475 -77.76928 18.566928 -5.9538492 -245.92092 -3.4992475 0 837400 -3.4993152 -3.4993152 -0.18408072 0.26936972 -1.3354468 0.51383486 -3.4993152 0 837500 -3.4993152 -3.4993152 -0.002231704 -0.014022064 0.0028878457 0.0044391063 -3.4993152 0 837600 -3.4993152 -3.4993152 -3.5084675e-05 2.4389742e-05 -0.00017955248 4.990871e-05 -3.4993152 0 837700 -3.4993152 -3.4993152 9.2009774e-06 4.3241694e-06 1.5425798e-05 7.8529652e-06 -3.4993152 0 837800 -3.4993152 -3.4993152 1.610947e-08 -9.6298104e-09 4.290048e-08 1.5057739e-08 -3.4993152 0 837884 -3.4993152 -3.4993152 2.4594617e-09 3.5186007e-09 2.0891174e-09 1.770667e-09 -3.4993152 0 Loop time of 2.40647 on 1 procs for 580 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 = -3.49924746009 -3.49931517419 -3.49931517419 Force two-norm initial, final = 0.0218239 4.41737e-13 Force max component initial, final = 0.0181684 2.59865e-13 Final line search alpha, max atom move = 1 2.59865e-13 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0184 | 2.0184 | 2.0184 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12358 | 0.12358 | 0.12358 | 0.0 | 5.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.2636 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 837884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837884 -3.5005947 -3.5005947 -92.346429 22.415838 -2.4495157 -297.00561 -3.5005947 0 837900 -3.5006894 -3.5006894 3.9420494 -12.485332 59.27183 -34.960349 -3.5006894 0 838000 -3.5006969 -3.5006969 0.074558668 0.074274803 -0.23485068 0.38425188 -3.5006969 0 838100 -3.5006969 -3.5006969 -0.001189244 -0.0015710627 0.002970246 -0.0049669152 -3.5006969 0 838200 -3.5006969 -3.5006969 1.5033957e-05 2.6364301e-05 -3.4698895e-05 5.3436465e-05 -3.5006969 0 838240 -3.5006969 -3.5006969 -1.4748653e-08 4.8483841e-08 -9.7816109e-08 5.0863106e-09 -3.5006969 0 Loop time of 1.48769 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50059474208 -3.50069688871 -3.50069688871 Force two-norm initial, final = 0.0264682 1.19673e-09 Force max component initial, final = 0.0219358 2.396e-10 Final line search alpha, max atom move = 0.5 1.198e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054225 | 0.054225 | 0.054225 | 0.0 | 3.64 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.03 Other | | 0.2118 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 838240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838240 -3.5022264 -3.5022264 -111.28044 20.650242 -4.0263278 -350.46524 -3.5022264 0 838300 -3.5023702 -3.5023702 12.131003 10.246041 17.003637 9.14333 -3.5023702 0 838400 -3.5023707 -3.5023707 -0.058386199 -0.51206818 0.15076565 0.18614393 -3.5023707 0 838500 -3.5023707 -3.5023707 -0.0013343241 -0.0028525398 0.0016984672 -0.0028488998 -3.5023707 0 838596 -3.5023707 -3.5023707 -9.4727205e-09 7.5896603e-07 -9.3293579e-08 -6.9409061e-07 -3.5023707 0 Loop time of 1.44436 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50222641624 -3.50237068321 -3.50237068321 Force two-norm initial, final = 0.0312346 1.75157e-09 Force max component initial, final = 0.0258747 3.68493e-10 Final line search alpha, max atom move = 0.5 1.84246e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2156 | 1.2156 | 1.2156 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050883 | 0.050883 | 0.050883 | 0.0 | 3.52 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.010779 | 0.010779 | 0.010779 | 0.0 | 0.75 Other | | 0.167 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 838596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838596 -3.5041471 -3.5041471 -129.49869 17.412725 -6.567873 -399.34091 -3.5041471 0 838600 -3.5042671 -3.5042671 63.043888 8.6823704 39.972836 140.47646 -3.5042671 0 838700 -3.5043383 -3.5043383 -0.4239756 -0.25561327 -2.7947766 1.7784631 -3.5043383 0 838800 -3.5043384 -3.5043384 0.0016700483 0.01789853 -0.011616688 -0.001271697 -3.5043384 0 838900 -3.5043384 -3.5043384 3.1540144e-05 0.00017062445 0.00018178051 -0.00025778453 -3.5043384 0 838951 -3.5043384 -3.5043384 3.6812801e-07 -2.7320894e-06 -5.2074803e-06 9.0439537e-06 -3.5043384 0 Loop time of 1.39267 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50414708787 -3.5043383551 -3.5043383551 Force two-norm initial, final = 0.0356572 2.94919e-09 Force max component initial, final = 0.0294704 6.67432e-10 Final line search alpha, max atom move = 0.5 3.33716e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 79.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048381 | 0.048381 | 0.048381 | 0.0 | 3.47 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Other | | 0.2303 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 838951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838951 -3.5063483 -3.5063483 -146.52941 12.244491 -6.2847489 -445.54797 -3.5063483 0 839000 -3.5065865 -3.5065865 -13.908762 -18.077971 -30.983257 7.3349399 -3.5065865 0 839100 -3.5065882 -3.5065882 0.49255537 0.5193244 0.27052617 0.68781553 -3.5065882 0 839200 -3.5065882 -3.5065882 0.0080159799 0.00142174 0.010397722 0.012228478 -3.5065882 0 839300 -3.5065882 -3.5065882 1.4812644e-05 4.3556848e-05 8.1146207e-05 -8.0265122e-05 -3.5065882 0 839307 -3.5065882 -3.5065882 -3.4474676e-06 3.7613516e-06 -7.4872145e-06 -6.61654e-06 -3.5065882 0 Loop time of 1.42023 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50634825507 -3.50658823913 -3.50658823913 Force two-norm initial, final = 0.0397708 1.14295e-08 Force max component initial, final = 0.0328642 2.69879e-09 Final line search alpha, max atom move = 0.5 1.3494e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047932 | 0.047932 | 0.047932 | 0.0 | 3.37 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.03 Other | | 0.1942 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 839307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839307 -3.5087937 -3.5087937 -155.72501 5.5210714 -1.7647619 -470.93135 -3.5087937 0 839400 -3.5090709 -3.5090709 -1.5008456 -3.810424 -0.12012786 -0.5719849 -3.5090709 0 839500 -3.5090709 -3.5090709 -0.022255716 -0.02794137 -0.010786943 -0.028038835 -3.5090709 0 839600 -3.5090709 -3.5090709 2.4086045e-05 0.00013292501 -5.9289993e-05 -1.3768764e-06 -3.5090709 0 839662 -3.5090709 -3.5090709 1.6331568e-07 -1.5811054e-07 8.2608594e-07 -1.7802835e-07 -3.5090709 0 Loop time of 1.11329 on 1 procs for 355 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50879370746 -3.50907093697 -3.50907093697 Force two-norm initial, final = 0.0423058 4.16838e-10 Force max component initial, final = 0.0347174 7.92119e-11 Final line search alpha, max atom move = 0.5 3.96059e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91047 | 0.91047 | 0.91047 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 4.22 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.1553 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 839662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839662 -3.5113836 -3.5113836 -160.82894 -8.4922384 4.1818339 -478.17643 -3.5113836 0 839700 -3.5116699 -3.5116699 -19.884142 -24.81506 -22.656685 -12.180682 -3.5116699 0 839800 -3.5116767 -3.5116767 -0.83863276 -2.6604032 1.6479634 -1.5034585 -3.5116767 0 839900 -3.5116768 -3.5116768 -0.061722273 0.16483454 -0.2941188 -0.055882556 -3.5116768 0 840000 -3.5116768 -3.5116768 -0.037600676 -0.12508306 0.014791154 -0.002510126 -3.5116768 0 840100 -3.5116768 -3.5116768 0.0007484551 0.0018329514 -0.00050215864 0.00091457255 -3.5116768 0 840200 -3.5116768 -3.5116768 2.5534356e-07 3.4477296e-07 2.2374447e-07 1.9751326e-07 -3.5116768 0 840300 -3.5116768 -3.5116768 7.6784872e-09 -1.9251541e-08 2.9824076e-08 1.2462927e-08 -3.5116768 0 840319 -3.5116768 -3.5116768 5.1113841e-09 4.3877149e-09 6.0400994e-09 4.906338e-09 -3.5116768 0 Loop time of 2.3595 on 1 procs for 657 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51138362115 -3.51167675993 -3.51167675993 Force two-norm initial, final = 0.0432057 6.65144e-13 Force max component initial, final = 0.0352315 4.44798e-13 Final line search alpha, max atom move = 1 4.44798e-13 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0747 | 2.0747 | 2.0747 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066547 | 0.066547 | 0.066547 | 0.0 | 2.82 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2173 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 840319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840319 -3.5139434 -3.5139434 -157.33024 -27.33202 12.075536 -456.73423 -3.5139434 0 840400 -3.5142133 -3.5142133 0.72306215 -8.0911272 -1.3953092 11.655623 -3.5142133 0 840500 -3.5142135 -3.5142135 -0.014255448 0.061900314 0.036977462 -0.14164412 -3.5142135 0 840574 -3.5142135 -3.5142135 -0.00075981429 -0.0022586013 -0.0019303825 0.0019095409 -3.5142135 0 Loop time of 0.937913 on 1 procs for 255 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 = -3.51394342638 -3.51421354317 -3.51421354317 Force two-norm initial, final = 0.0414812 4.11002e-07 Force max component initial, final = 0.0336327 1.66212e-07 Final line search alpha, max atom move = 1 1.66212e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 77.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 4.72 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.03 Other | | 0.1677 | | | 17.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 840574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840574 -3.5162013 -3.5162013 -137.54663 -48.423232 27.097499 -391.31417 -3.5162013 0 840600 -3.516388 -3.516388 -17.602976 -57.446884 -4.0789525 8.716908 -3.516388 0 840700 -3.5163979 -3.5163979 0.051805274 0.11809347 -0.12487744 0.1621998 -3.5163979 0 840800 -3.5163979 -3.5163979 0.001171424 0.013170853 -0.0037366677 -0.0059199136 -3.5163979 0 840900 -3.5163979 -3.5163979 3.5962198e-06 6.4338461e-06 -5.9196728e-06 1.0274486e-05 -3.5163979 0 840929 -3.5163979 -3.5163979 9.2375548e-09 1.8160558e-07 -3.9504856e-08 -1.1438806e-07 -3.5163979 0 Loop time of 1.35294 on 1 procs for 355 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51620134238 -3.51639786471 -3.51639786471 Force two-norm initial, final = 0.0358221 1.04873e-10 Force max component initial, final = 0.0288002 2.75721e-11 Final line search alpha, max atom move = 0.5 1.37861e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 4.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.03 Other | | 0.132 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 840929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840929 -3.5178078 -3.5178078 -95.870461 -67.634982 47.612127 -267.58853 -3.5178078 0 841000 -3.5178997 -3.5178997 -0.20226531 -0.059011229 -0.087019049 -0.46076565 -3.5178997 0 841100 -3.5178998 -3.5178998 0.01139309 0.054369412 0.062698835 -0.082888976 -3.5178998 0 841192 -3.5178998 -3.5178998 0.00054284114 0.0021773434 0.00066859681 -0.0012174168 -3.5178998 0 Loop time of 1.06882 on 1 procs for 263 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5178078282 -3.51789980698 -3.51789980698 Force two-norm initial, final = 0.0252657 3.9835e-07 Force max component initial, final = 0.0196856 1.60138e-07 Final line search alpha, max atom move = 1 1.60138e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92456 | 0.92456 | 0.92456 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046581 | 0.046581 | 0.046581 | 0.0 | 4.36 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Other | | 0.0973 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 841192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841192 -3.5184787 -3.5184787 -41.186168 -86.676554 70.927314 -107.80926 -3.5184787 0 841200 -3.5184913 -3.5184913 -2.5474164 -18.015061 3.8601147 6.5126969 -3.5184913 0 841300 -3.5184936 -3.5184936 0.020290523 0.047232373 0.028164029 -0.014524832 -3.5184936 0 841400 -3.5184936 -3.5184936 0.0011482964 0.0013101595 0.0005504861 0.0015842435 -3.5184936 0 841500 -3.5184936 -3.5184936 -0.00015549627 -0.00020404955 -0.00023556862 -2.6870623e-05 -3.5184936 0 841547 -3.5184936 -3.5184936 1.0611439e-06 5.7548556e-06 1.624699e-08 -2.5876709e-06 -3.5184936 0 Loop time of 1.01992 on 1 procs for 355 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51847871992 -3.51849363729 -3.51849363729 Force two-norm initial, final = 0.0128537 7.59794e-10 Force max component initial, final = 0.00792891 4.23252e-10 Final line search alpha, max atom move = 0.5 2.11626e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82799 | 0.82799 | 0.82799 | 0.0 | 81.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027909 | 0.027909 | 0.027909 | 0.0 | 2.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.04 Other | | 0.1635 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 841547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841547 -3.5181785 -3.5181785 17.380945 -94.84015 88.937409 58.045574 -3.5181785 0 841600 -3.5181843 -3.5181843 -0.58182892 0.011676365 -0.40215529 -1.3550078 -3.5181843 0 841700 -3.5181843 -3.5181843 -0.028266125 -0.006183805 -0.023034412 -0.055580157 -3.5181843 0 841800 -3.5181843 -3.5181843 -1.9621848e-05 1.2936926e-05 -3.278453e-05 -3.9017939e-05 -3.5181843 0 841900 -3.5181843 -3.5181843 -8.2215411e-09 1.851642e-07 -3.2595365e-08 -1.7723346e-07 -3.5181843 0 841905 -3.5181843 -3.5181843 3.2614009e-08 9.0282438e-09 1.6259426e-08 7.2554356e-08 -3.5181843 0 Loop time of 0.927214 on 1 procs for 358 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51817853177 -3.51818430963 -3.51818430963 Force two-norm initial, final = 0.0110128 6.37272e-11 Force max component initial, final = 0.00697428 1.26721e-11 Final line search alpha, max atom move = 0.5 6.33603e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7707 | 0.7707 | 0.7707 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 3.12 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.05 Other | | 0.1269 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 841905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841905 -3.5171495 -3.5171495 66.925482 -90.374429 97.815676 193.3352 -3.5171495 0 842000 -3.5171943 -3.5171943 0.18432862 -0.7513338 0.72180555 0.5825141 -3.5171943 0 842100 -3.5171943 -3.5171943 0.0013089783 0.0020650116 0.001038747 0.00082317643 -3.5171943 0 842200 -3.5171943 -3.5171943 3.0270541e-06 2.5838438e-06 4.9207034e-06 1.5766152e-06 -3.5171943 0 842260 -3.5171943 -3.5171943 -1.3579983e-09 -1.3781102e-08 3.2366642e-09 6.4704425e-09 -3.5171943 0 Loop time of 0.647131 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51714950345 -3.51719431461 -3.51719431461 Force two-norm initial, final = 0.0203937 7.12468e-12 Force max component initial, final = 0.0142181 1.24237e-12 Final line search alpha, max atom move = 0.5 6.21185e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54193 | 0.54193 | 0.54193 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 4.21 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.07747 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 842260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842260 -3.5183816 -3.5183816 -80.910912 -15.714078 -3.4446491 -223.57401 -3.5183816 0 842300 -3.5184443 -3.5184443 -17.986806 -11.463268 -28.460045 -14.037103 -3.5184443 0 842400 -3.518445 -3.518445 0.12776641 0.31801258 0.053137545 0.012149098 -3.518445 0 842500 -3.518445 -3.518445 0.01751565 0.036811433 0.021058069 -0.0053225518 -3.518445 0 842600 -3.518445 -3.518445 0.01018032 0.011765521 0.0053348687 0.01344057 -3.518445 0 842700 -3.518445 -3.518445 0.0003915817 0.0011891449 -7.4989847e-05 6.059002e-05 -3.518445 0 842786 -3.518445 -3.518445 2.3454167e-05 7.5116909e-05 -9.9856587e-05 9.5102179e-05 -3.518445 0 Loop time of 1.21919 on 1 procs for 526 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 = -3.51838161634 -3.51844498381 -3.51844498381 Force two-norm initial, final = 0.0205518 1.2108e-08 Force max component initial, final = 0.0164448 7.34276e-09 Final line search alpha, max atom move = 1 7.34276e-09 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053691 | 0.053691 | 0.053691 | 0.0 | 4.40 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.05 Other | | 0.1498 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 842786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842786 -3.5171632 -3.5171632 84.566496 -92.694097 107.37755 239.01603 -3.5171632 0 842800 -3.5172234 -3.5172234 20.758865 80.178122 -8.6355972 -9.2659286 -3.5172234 0 842900 -3.5172294 -3.5172294 -0.70751256 -0.490684 -1.0535267 -0.57832705 -3.5172294 0 843000 -3.5172294 -3.5172294 -0.04714483 -0.098749732 -0.069022262 0.026337503 -3.5172294 0 843100 -3.5172294 -3.5172294 -0.00039543429 -0.0016854036 -2.1237912e-05 0.00052033866 -3.5172294 0 843114 -3.5172294 -3.5172294 0.0012859054 0.001012904 0.0011011481 0.001743664 -3.5172294 0 Loop time of 0.784687 on 1 procs for 328 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51716318645 -3.51722944254 -3.51722944254 Force two-norm initial, final = 0.0243896 1.85794e-07 Force max component initial, final = 0.0175765 1.28215e-07 Final line search alpha, max atom move = 1 1.28215e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64658 | 0.64658 | 0.64658 | 0.0 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031075 | 0.031075 | 0.031075 | 0.0 | 3.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.04 Other | | 0.1066 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 843114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843114 -3.5157554 -3.5157554 101.2693 -79.349358 100.64749 282.50978 -3.5157554 0 843200 -3.515842 -3.515842 -1.2031798 0.26611774 -1.1957557 -2.6799013 -3.515842 0 843300 -3.515842 -3.515842 -0.0014401608 -0.0022168519 -0.0015800045 -0.00052362606 -3.515842 0 843400 -3.515842 -3.515842 1.1743752e-05 -1.1634093e-05 -1.2929865e-05 5.9795213e-05 -3.515842 0 843453 -3.515842 -3.515842 1.187211e-06 2.6620677e-07 6.451554e-07 2.6502709e-06 -3.515842 0 Loop time of 0.62522 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 = -3.51575538313 -3.5158419936 -3.5158419936 Force two-norm initial, final = 0.0274936 2.10315e-10 Force max component initial, final = 0.0207796 1.94926e-10 Final line search alpha, max atom move = 1 1.94926e-10 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52132 | 0.52132 | 0.52132 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 4.44 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Other | | 0.0757 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 843453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843453 -3.5144104 -3.5144104 99.494878 -66.075467 86.74507 277.81503 -3.5144104 0 843500 -3.5144925 -3.5144925 -7.5967595 -0.32776065 -10.936831 -11.525687 -3.5144925 0 843600 -3.5144926 -3.5144926 0.020811502 -0.026008632 -0.03969425 0.12813739 -3.5144926 0 843700 -3.5144926 -3.5144926 -0.00051219423 -0.00079892189 -0.00043037499 -0.0003072858 -3.5144926 0 843800 -3.5144926 -3.5144926 6.729245e-07 4.034627e-06 7.8093489e-06 -9.8252024e-06 -3.5144926 0 843808 -3.5144926 -3.5144926 6.2698821e-09 -6.9679959e-07 4.4574733e-07 2.698619e-07 -3.5144926 0 Loop time of 0.801779 on 1 procs for 355 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51441036636 -3.51449260299 -3.51449260299 Force two-norm initial, final = 0.0265564 5.21411e-10 Force max component initial, final = 0.0204399 1.01864e-10 Final line search alpha, max atom move = 0.5 5.09319e-11 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67483 | 0.67483 | 0.67483 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028715 | 0.028715 | 0.028715 | 0.0 | 3.58 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.04 Other | | 0.09777 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 843808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843808 -3.513248 -3.513248 85.672487 -53.765659 69.903085 240.88003 -3.513248 0 843900 -3.5133108 -3.5133108 0.89987116 1.6454286 0.16198409 0.89220076 -3.5133108 0 844000 -3.5133108 -3.5133108 0.0023284421 0.01781813 -0.0092149056 -0.001617898 -3.5133108 0 844100 -3.5133108 -3.5133108 -0.00016050605 -8.9422304e-05 -0.0002868413 -0.00010525455 -3.5133108 0 844172 -3.5133108 -3.5133108 -5.3155792e-06 -4.2358237e-06 -3.2628913e-06 -8.4480226e-06 -3.5133108 0 Loop time of 0.890706 on 1 procs for 364 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51324797615 -3.51331075908 -3.51331075908 Force two-norm initial, final = 0.0229303 1.5146e-09 Force max component initial, final = 0.0177273 6.217e-10 Final line search alpha, max atom move = 0.5 3.1085e-10 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77374 | 0.77374 | 0.77374 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029715 | 0.029715 | 0.029715 | 0.0 | 3.34 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.04 Other | | 0.08678 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 844172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844172 -3.5123311 -3.5123311 70.773311 -36.66064 54.713845 194.26673 -3.5123311 0 844200 -3.5123703 -3.5123703 -2.8015291 -1.0433216 -11.010218 3.6489527 -3.5123703 0 844300 -3.5123715 -3.5123715 0.043038854 -0.16390811 0.06927337 0.2237513 -3.5123715 0 844400 -3.5123715 -3.5123715 6.0750772e-08 0.00074264314 -0.00046743436 -0.00027502653 -3.5123715 0 844500 -3.5123715 -3.5123715 6.6402248e-09 -2.3300836e-08 -1.0868958e-07 1.5191109e-07 -3.5123715 0 844527 -3.5123715 -3.5123715 9.4579149e-10 6.7545409e-08 1.7209176e-09 -6.6428952e-08 -3.5123715 0 Loop time of 0.773804 on 1 procs for 355 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51233114057 -3.51237145871 -3.51237145871 Force two-norm initial, final = 0.0182861 2.06387e-11 Force max component initial, final = 0.0143003 4.97338e-12 Final line search alpha, max atom move = 0.5 2.48669e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64488 | 0.64488 | 0.64488 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038752 | 0.038752 | 0.038752 | 0.0 | 5.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Other | | 0.0897 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 844527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844527 -3.511693 -3.511693 47.166474 -27.984326 35.429696 134.05405 -3.511693 0 844600 -3.5117126 -3.5117126 0.66572285 0.34420488 0.95358023 0.69938344 -3.5117126 0 844700 -3.5117126 -3.5117126 0.00098094881 0.00067032543 0.0012502756 0.0010222454 -3.5117126 0 844800 -3.5117126 -3.5117126 -1.8202109e-05 8.0371789e-06 -2.712686e-05 -3.5516647e-05 -3.5117126 0 844896 -3.5117126 -3.5117126 1.3916107e-08 9.5196006e-08 -7.8745209e-08 2.5297525e-08 -3.5117126 0 Loop time of 0.88228 on 1 procs for 369 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51169295976 -3.51171264048 -3.51171264048 Force two-norm initial, final = 0.0126399 2.02405e-11 Force max component initial, final = 0.00986994 7.01018e-12 Final line search alpha, max atom move = 0.5 3.50509e-12 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72106 | 0.72106 | 0.72106 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043706 | 0.043706 | 0.043706 | 0.0 | 4.95 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.04 Other | | 0.117 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 844896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844896 -3.5113472 -3.5113472 24.333211 -15.348769 16.930609 71.417793 -3.5113472 0 844900 -3.5113514 -3.5113514 -9.0166647 -10.646126 -6.9306029 -9.4732652 -3.5113514 0 845000 -3.5113531 -3.5113531 -0.0017897771 -0.021975742 -0.010037854 0.026644264 -3.5113531 0 845100 -3.5113531 -3.5113531 0.00086155039 0.00074808805 0.00092522646 0.00091133666 -3.5113531 0 845200 -3.5113531 -3.5113531 -3.1690278e-07 -1.7691036e-06 7.4839127e-06 -6.6655174e-06 -3.5113531 0 845252 -3.5113531 -3.5113531 -9.633643e-08 -2.1600192e-07 -3.4142482e-08 -3.8864886e-08 -3.5113531 0 Loop time of 1.24414 on 1 procs for 356 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51134722699 -3.51135305896 -3.51135305896 Force two-norm initial, final = 0.00675156 1.90642e-10 Force max component initial, final = 0.00525898 3.47199e-11 Final line search alpha, max atom move = 0.5 1.73599e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071674 | 0.071674 | 0.071674 | 0.0 | 5.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.03 Other | | 0.08829 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 845252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845252 -3.5112983 -3.5112983 4.0662864 -2.2485704 2.9924162 11.455013 -3.5112983 0 845300 -3.5112985 -3.5112985 -0.013525936 -0.057978148 -0.04376851 0.061168851 -3.5112985 0 845400 -3.5112985 -3.5112985 0.0016440842 0.0019225497 0.0055244187 -0.0025147157 -3.5112985 0 845500 -3.5112985 -3.5112985 -0.00076299389 -0.00041546697 -0.00090926203 -0.00096425267 -3.5112985 0 845600 -3.5112985 -3.5112985 1.7124357e-05 -6.5993909e-05 1.9196263e-05 9.8170717e-05 -3.5112985 0 845608 -3.5112985 -3.5112985 3.3457302e-08 3.3353134e-07 -3.8471101e-07 1.5155158e-07 -3.5112985 0 Loop time of 1.50438 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51129834061 -3.51129849247 -3.51129849247 Force two-norm initial, final = 0.00108385 1.1902e-09 Force max component initial, final = 0.000843574 2.81415e-10 Final line search alpha, max atom move = 0.5 1.40707e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047744 | 0.047744 | 0.047744 | 0.0 | 3.17 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.03 Other | | 0.2067 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 845608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845608 -3.5115475 -3.5115475 -16.557024 8.9617127 -10.059621 -48.573164 -3.5115475 0 845700 -3.5115502 -3.5115502 -0.053053813 -0.10338881 0.036477863 -0.092250488 -3.5115502 0 845800 -3.5115502 -3.5115502 -0.0051436496 -0.00053200213 -0.0054009325 -0.0094980141 -3.5115502 0 845900 -3.5115502 -3.5115502 -0.0019573776 -0.0027035956 -0.0036818891 0.00051335182 -3.5115502 0 845970 -3.5115502 -3.5115502 -3.371534e-06 4.3815976e-05 2.4732961e-06 -5.6403874e-05 -3.5115502 0 Loop time of 1.46769 on 1 procs for 362 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51154747756 -3.51155016835 -3.51155016835 Force two-norm initial, final = 0.00451885 1.11225e-08 Force max component initial, final = 0.00357709 4.15379e-09 Final line search alpha, max atom move = 0.5 2.0769e-09 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04328 | 0.04328 | 0.04328 | 0.0 | 2.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.03 Other | | 0.1688 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 845970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845970 -3.5120924 -3.5120924 -37.058231 23.620718 -28.0795 -106.71591 -3.5120924 0 846000 -3.512105 -3.512105 -2.3805925 -3.5921811 3.9642969 -7.5138933 -3.512105 0 846100 -3.5121056 -3.5121056 0.11733811 0.13051711 0.062469543 0.15902766 -3.5121056 0 846200 -3.5121056 -3.5121056 -0.00016127366 -0.00070672589 -0.0014776253 0.0017005302 -3.5121056 0 846255 -3.5121056 -3.5121056 -2.2894062e-05 7.1904259e-05 -1.8375123e-06 -0.00013874893 -3.5121056 0 Loop time of 0.901841 on 1 procs for 285 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51209239607 -3.51210556567 -3.51210556567 Force two-norm initial, final = 0.0100458 1.63749e-08 Force max component initial, final = 0.0078585 1.02175e-08 Final line search alpha, max atom move = 1 1.02175e-08 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77469 | 0.77469 | 0.77469 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 2.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.04 Other | | 0.1008 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 846255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846255 -3.5129202 -3.5129202 -56.709183 32.380857 -42.589149 -159.91926 -3.5129202 0 846300 -3.5129503 -3.5129503 -3.1462006 4.5180874 -4.2246219 -9.7320674 -3.5129503 0 846400 -3.5129504 -3.5129504 -0.0045313205 -0.022238932 -0.003542188 0.012187159 -3.5129504 0 846500 -3.5129504 -3.5129504 -0.00069855029 -0.0012138761 -0.00012929117 -0.00075248362 -3.5129504 0 846600 -3.5129504 -3.5129504 -5.9189275e-07 1.4019296e-06 -1.3840307e-06 -1.7935771e-06 -3.5129504 0 846650 -3.5129504 -3.5129504 2.0976115e-08 8.1631107e-08 -2.2564424e-07 2.0694147e-07 -3.5129504 0 Loop time of 0.94042 on 1 procs for 395 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51292016357 -3.51295036971 -3.51295036971 Force two-norm initial, final = 0.0150449 3.38762e-11 Force max component initial, final = 0.011775 1.66118e-11 Final line search alpha, max atom move = 0.5 8.30592e-12 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75565 | 0.75565 | 0.75565 | 0.0 | 80.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 4.77 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.05 Other | | 0.1393 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 846650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846650 -3.5140024 -3.5140024 -72.924241 43.941395 -57.268913 -205.4452 -3.5140024 0 846700 -3.5140532 -3.5140532 10.244881 12.923677 3.9387284 13.872238 -3.5140532 0 846800 -3.5140534 -3.5140534 -0.31764103 0.2163945 -0.13161117 -1.0377064 -3.5140534 0 846900 -3.5140534 -3.5140534 -0.046521149 -0.056235468 -0.0059008018 -0.077427179 -3.5140534 0 847000 -3.5140534 -3.5140534 0.00075162446 -0.00093654633 -0.00057311527 0.003764535 -3.5140534 0 847006 -3.5140534 -3.5140534 -6.7659092e-07 2.30738e-05 -2.8002208e-05 2.8986345e-06 -3.5140534 0 Loop time of 1.30877 on 1 procs for 356 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5140024122 -3.51405342408 -3.51405342408 Force two-norm initial, final = 0.0194285 7.00435e-08 Force max component initial, final = 0.0151244 1.3194e-08 Final line search alpha, max atom move = 0.5 6.59698e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 79.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092316 | 0.092316 | 0.092316 | 0.0 | 7.05 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.03 Other | | 0.1744 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 847006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847006 -3.5152883 -3.5152883 -85.302841 54.797304 -71.688121 -239.01771 -3.5152883 0 847100 -3.5153587 -3.5153587 0.65018061 -0.43274305 1.2451888 1.138096 -3.5153587 0 847200 -3.5153588 -3.5153588 -0.059507044 -0.087323004 -0.033384408 -0.057813722 -3.5153588 0 847300 -3.5153588 -3.5153588 0.0002307381 7.3137398e-05 0.00054096082 7.8116094e-05 -3.5153588 0 847370 -3.5153588 -3.5153588 1.5232274e-08 -7.0416986e-07 5.9540533e-07 1.5446136e-07 -3.5153588 0 Loop time of 0.77771 on 1 procs for 364 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51528833816 -3.51535876706 -3.51535876706 Force two-norm initial, final = 0.0227779 2.51826e-09 Force max component initial, final = 0.0175919 4.73358e-10 Final line search alpha, max atom move = 0.5 2.36679e-10 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65721 | 0.65721 | 0.65721 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 3.95 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.05 Other | | 0.08933 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 847370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847370 -3.5166796 -3.5166796 -91.447049 66.976533 -84.617472 -256.70021 -3.5166796 0 847400 -3.5167584 -3.5167584 -6.8280042 -4.4520629 -6.1693808 -9.862569 -3.5167584 0 847500 -3.5167607 -3.5167607 0.28252253 0.20695284 0.33065362 0.30996113 -3.5167607 0 847600 -3.5167607 -3.5167607 -0.00017266016 -9.2032436e-05 -2.6639698e-05 -0.00039930836 -3.5167607 0 847668 -3.5167607 -3.5167607 -1.192304e-07 9.7264125e-07 -6.5873438e-06 5.2570113e-06 -3.5167607 0 Loop time of 0.710029 on 1 procs for 298 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51667962554 -3.51676069704 -3.51676069704 Force two-norm initial, final = 0.0246592 6.9611e-10 Force max component initial, final = 0.0188884 4.84617e-10 Final line search alpha, max atom move = 1 4.84617e-10 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60001 | 0.60001 | 0.60001 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 3.52 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.05 Other | | 0.08457 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 847668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847668 -3.5180069 -3.5180069 -85.385461 79.306489 -95.197496 -240.26538 -3.5180069 0 847700 -3.5180771 -3.5180771 22.94601 18.763823 25.129996 24.944211 -3.5180771 0 847800 -3.518079 -3.518079 -0.20854665 -0.24542849 -0.16769616 -0.21251529 -3.518079 0 847900 -3.518079 -3.518079 0.00093555815 0.0013646737 0.00091086988 0.00053113085 -3.518079 0 848000 -3.518079 -3.518079 -1.3246038e-05 -9.3768838e-06 -1.3499597e-05 -1.6861634e-05 -3.518079 0 848021 -3.518079 -3.518079 3.6976179e-08 -1.945387e-07 7.0207055e-07 -3.9660332e-07 -3.518079 0 Loop time of 0.740737 on 1 procs for 353 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 = -3.5180068878 -3.51807903512 -3.51807903512 Force two-norm initial, final = 0.0237243 7.46314e-11 Force max component initial, final = 0.0176742 5.16389e-11 Final line search alpha, max atom move = 1 5.16389e-11 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61767 | 0.61767 | 0.61767 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030842 | 0.030842 | 0.030842 | 0.0 | 4.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.09168 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 848021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848021 -3.51901 -3.51901 -61.690482 91.468404 -100.60385 -175.936 -3.51901 0 848100 -3.5190504 -3.5190504 -2.1126577 -2.2619002 -4.4583051 0.38223226 -3.5190504 0 848200 -3.5190505 -3.5190505 -0.00012367589 0.027077884 -0.098132223 0.070683311 -3.5190505 0 848300 -3.5190505 -3.5190505 0.00069009072 0.0010974871 0.0003545084 0.00061827664 -3.5190505 0 848400 -3.5190505 -3.5190505 -4.929383e-07 -6.2578458e-06 7.1395928e-06 -2.3605618e-06 -3.5190505 0 848500 -3.5190505 -3.5190505 -1.2136276e-06 -2.9234918e-07 -2.1430436e-06 -1.20549e-06 -3.5190505 0 848600 -3.5190505 -3.5190505 -8.3782442e-08 -1.4854518e-08 -6.861368e-08 -1.6787913e-07 -3.5190505 0 848700 -3.5190505 -3.5190505 1.23468e-09 -8.9162693e-10 1.8572798e-09 2.7383871e-09 -3.5190505 0 848742 -3.5190505 -3.5190505 8.2608578e-10 1.1530717e-09 7.6983678e-10 5.5534885e-10 -3.5190505 0 Loop time of 2.08957 on 1 procs for 721 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5190099586 -3.5190504739 -3.5190504739 Force two-norm initial, final = 0.0190083 1.39022e-13 Force max component initial, final = 0.0129388 8.47656e-14 Final line search alpha, max atom move = 1 8.47656e-14 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7199 | 1.7199 | 1.7199 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077061 | 0.077061 | 0.077061 | 0.0 | 3.69 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.04 Other | | 0.2915 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 848742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848742 -3.5193575 -3.5193575 -17.901488 100.34051 -97.923657 -56.121314 -3.5193575 0 848800 -3.5193633 -3.5193633 -0.11276302 -1.4933365 -1.3358125 2.49086 -3.5193633 0 848900 -3.5193633 -3.5193633 0.0051961173 0.018987363 0.0087589119 -0.012157923 -3.5193633 0 849000 -3.5193633 -3.5193633 -1.1928878e-05 -2.5683365e-05 -2.1820162e-05 1.1716893e-05 -3.5193633 0 849088 -3.5193633 -3.5193633 -3.5852259e-08 -8.1034399e-08 -1.8113748e-07 1.546151e-07 -3.5193633 0 Loop time of 0.783961 on 1 procs for 346 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 = -3.51935747986 -3.51936332943 -3.51936332943 Force two-norm initial, final = 0.0115865 2.91209e-11 Force max component initial, final = 0.007378 1.33209e-11 Final line search alpha, max atom move = 1 1.33209e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65343 | 0.65343 | 0.65343 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 4.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.05 Other | | 0.09793 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 849088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849088 -3.5187607 -3.5187607 42.672953 102.7956 -86.86393 112.08719 -3.5187607 0 849100 -3.5187743 -3.5187743 -9.3618527 -2.1216982 -13.325199 -12.638661 -3.5187743 0 849200 -3.5187758 -3.5187758 -0.14346636 0.15722632 -0.47036776 -0.11725765 -3.5187758 0 849300 -3.5187758 -3.5187758 -2.9795304e-05 1.790403e-05 -8.9172654e-05 -1.8117287e-05 -3.5187758 0 849400 -3.5187758 -3.5187758 -3.4395832e-06 -7.3070116e-07 -4.3424998e-06 -5.2455485e-06 -3.5187758 0 849445 -3.5187758 -3.5187758 -1.0870708e-08 -1.5962719e-08 -1.1891315e-08 -4.7580904e-09 -3.5187758 0 Loop time of 1.16187 on 1 procs for 357 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5187606647 -3.51877582815 -3.51877582815 Force two-norm initial, final = 0.0142171 1.01642e-11 Force max component initial, final = 0.00824132 2.13677e-12 Final line search alpha, max atom move = 0.5 1.06839e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9595 | 0.9595 | 0.9595 | 0.0 | 82.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036935 | 0.036935 | 0.036935 | 0.0 | 3.18 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.1649 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 849445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849445 -3.5171575 -3.5171575 108.44629 93.714674 -67.81861 299.44281 -3.5171575 0 849500 -3.5172575 -3.5172575 8.4427922 6.0082773 9.610419 9.7096804 -3.5172575 0 849600 -3.5172576 -3.5172576 -0.11709853 -0.2275701 -0.060882199 -0.062843287 -3.5172576 0 849700 -3.5172576 -3.5172576 -0.0015165547 0.0028428338 -0.0015650224 -0.0058274756 -3.5172576 0 849798 -3.5172576 -3.5172576 -1.1669811e-05 5.6034144e-05 -6.9686969e-05 -2.1356607e-05 -3.5172576 0 Loop time of 1.33642 on 1 procs for 353 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51715749106 -3.51725758741 -3.51725758741 Force two-norm initial, final = 0.0288353 1.17061e-08 Force max component initial, final = 0.0220193 5.12648e-09 Final line search alpha, max atom move = 0.5 2.56324e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 3.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.03 Other | | 0.11 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 849798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849798 -3.5147911 -3.5147911 165.57635 75.074426 -45.320437 466.97507 -3.5147911 0 849800 -3.5148439 -3.5148439 123.94641 251.07436 423.50472 -302.73986 -3.5148439 0 849900 -3.5150192 -3.5150192 -1.1587128 -1.3665412 -1.4198922 -0.68970488 -3.5150192 0 850000 -3.5150193 -3.5150193 -0.42300263 -0.97206699 -0.20102677 -0.095914141 -3.5150193 0 850100 -3.5150193 -3.5150193 0.0030536988 0.0020255314 -0.0081786816 0.015314247 -3.5150193 0 850154 -3.5150193 -3.5150193 4.8822603e-08 1.5311536e-05 -1.7499381e-06 -1.341513e-05 -3.5150193 0 Loop time of 0.994851 on 1 procs for 356 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51479108066 -3.51501927791 -3.51501927791 Force two-norm initial, final = 0.0433207 1.60588e-08 Force max component initial, final = 0.0343483 3.31345e-09 Final line search alpha, max atom move = 0.5 1.65673e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83746 | 0.83746 | 0.83746 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050219 | 0.050219 | 0.050219 | 0.0 | 5.05 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.1066 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 850154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850154 -3.5120622 -3.5120622 200.83155 49.257681 -25.914215 579.15119 -3.5120622 0 850200 -3.5123883 -3.5123883 -0.9055034 -2.5827512 -11.541657 11.407898 -3.5123883 0 850300 -3.5123927 -3.5123927 0.21556899 -0.13650349 0.051212358 0.7319981 -3.5123927 0 850400 -3.5123927 -3.5123927 0.00035511446 0.0012162068 0.00083301917 -0.00098388262 -3.5123927 0 850500 -3.5123927 -3.5123927 -2.7097728e-05 -2.8382323e-05 -3.7470294e-05 -1.5440566e-05 -3.5123927 0 850600 -3.5123927 -3.5123927 7.3815403e-08 -4.0889258e-08 1.5612405e-07 1.0621142e-07 -3.5123927 0 850671 -3.5123927 -3.5123927 -1.6050953e-09 -2.1728185e-09 -1.2316088e-09 -1.4108584e-09 -3.5123927 0 Loop time of 1.29902 on 1 procs for 517 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 = -3.51206222827 -3.51239274328 -3.51239274328 Force two-norm initial, final = 0.0529457 3.36923e-13 Force max component initial, final = 0.042618 1.59993e-13 Final line search alpha, max atom move = 1 1.59993e-13 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053837 | 0.053837 | 0.053837 | 0.0 | 4.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.04 Other | | 0.1382 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 850671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850671 -3.5093054 -3.5093054 209.28273 21.359522 -11.885128 618.37381 -3.5093054 0 850700 -3.5096614 -3.5096614 -23.82013 -21.421819 -8.5829622 -41.455608 -3.5096614 0 850800 -3.5096732 -3.5096732 -0.30546332 -0.66229169 0.27024828 -0.52434654 -3.5096732 0 850900 -3.5096733 -3.5096733 -0.058962676 -0.11184726 -0.039327296 -0.025713476 -3.5096733 0 851000 -3.5096733 -3.5096733 -0.0017063318 -0.00038579559 -0.003211484 -0.0015217157 -3.5096733 0 851021 -3.5096733 -3.5096733 0.0016784127 0.0043082809 0.0016467506 -0.00091979331 -3.5096733 0 Loop time of 0.758196 on 1 procs for 350 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 = -3.50930536419 -3.5096732738 -3.5096732738 Force two-norm initial, final = 0.0562379 3.58609e-07 Force max component initial, final = 0.0455287 3.17426e-07 Final line search alpha, max atom move = 1 3.17426e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.638 | 0.638 | 0.638 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030432 | 0.030432 | 0.030432 | 0.0 | 4.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.05 Other | | 0.08928 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 851021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851021 -3.5067199 -3.5067199 201.92471 0.035188353 -3.5232932 609.26223 -3.5067199 0 851100 -3.5070697 -3.5070697 1.6598352 10.062469 -1.5055103 -3.5774527 -3.5070697 0 851200 -3.5070705 -3.5070705 0.23935074 -0.34090946 0.7727107 0.28625098 -3.5070705 0 851300 -3.5070705 -3.5070705 0.0519504 0.10571517 -0.050978324 0.10111435 -3.5070705 0 851400 -3.5070705 -3.5070705 0.0019380482 -0.0064435708 -0.0017673101 0.014025026 -3.5070705 0 851455 -3.5070705 -3.5070705 0.0025362726 0.003406898 0.0021068281 0.0020950917 -3.5070705 0 Loop time of 1.19036 on 1 procs for 434 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 = -3.50671987952 -3.50707051645 -3.50707051645 Force two-norm initial, final = 0.0551355 3.73392e-07 Force max component initial, final = 0.044884 2.51161e-07 Final line search alpha, max atom move = 1 2.51161e-07 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99546 | 0.99546 | 0.99546 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055371 | 0.055371 | 0.055371 | 0.0 | 4.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.04 Other | | 0.1389 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 851455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851455 -3.5043958 -3.5043958 185.92154 -12.104148 0.25371886 569.61506 -3.5043958 0 851500 -3.5046953 -3.5046953 11.948035 0.17444969 23.969569 11.700087 -3.5046953 0 851600 -3.5046985 -3.5046985 0.73326968 -0.069739734 0.48233849 1.7872103 -3.5046985 0 851700 -3.5046985 -3.5046985 0.0029103271 0.00065093389 0.010192461 -0.0021124135 -3.5046985 0 851800 -3.5046985 -3.5046985 0.00020213501 0.00043941373 3.2344217e-05 0.00013464708 -3.5046985 0 851811 -3.5046985 -3.5046985 -8.4150009e-08 -5.8162919e-06 4.9360459e-06 6.2779597e-07 -3.5046985 0 Loop time of 0.723166 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50439578588 -3.50469854328 -3.50469854328 Force two-norm initial, final = 0.0512789 1.30975e-08 Force max component initial, final = 0.0419879 2.16025e-09 Final line search alpha, max atom move = 0.5 1.08012e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6027 | 0.6027 | 0.6027 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030353 | 0.030353 | 0.030353 | 0.0 | 4.20 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.0896 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109098 ave 109098 max 109098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109098 Ave neighs/atom = 940.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 851811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851811 -3.5023672 -3.5023672 166.44458 -18.548641 2.9936712 514.88871 -3.5023672 0 851900 -3.5026114 -3.5026114 -2.4927883 1.0254919 -3.020146 -5.4837107 -3.5026114 0 852000 -3.5026117 -3.5026117 -0.80977443 -0.099568043 -1.7309388 -0.5988164 -3.5026117 0 852100 -3.5026117 -3.5026117 -0.10599334 -0.097252634 -0.15351498 -0.067212391 -3.5026117 0 852200 -3.5026117 -3.5026117 -0.00042327819 -0.00066827263 -0.00031638313 -0.00028517881 -3.5026117 0 852236 -3.5026117 -3.5026117 -0.00059547113 -0.00056530534 -0.00055202352 -0.00066908453 -3.5026117 0 Loop time of 1.00355 on 1 procs for 425 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 = -3.50236715513 -3.50261170973 -3.50261170973 Force two-norm initial, final = 0.0460536 9.4107e-08 Force max component initial, final = 0.0379752 4.9347e-08 Final line search alpha, max atom move = 1 4.9347e-08 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85155 | 0.85155 | 0.85155 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04634 | 0.04634 | 0.04634 | 0.0 | 4.62 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.05 Other | | 0.105 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 852236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852236 -3.5006436 -3.5006436 141.1155 -24.435177 4.9451797 442.8365 -3.5006436 0 852300 -3.5008268 -3.5008268 9.7319479 15.803218 8.6045616 4.7880646 -3.5008268 0 852400 -3.5008272 -3.5008272 0.069289854 -0.0016786485 -0.13849851 0.34804672 -3.5008272 0 852500 -3.5008272 -3.5008272 -0.0021260936 -0.0025075235 -0.0024278918 -0.0014428654 -3.5008272 0 852553 -3.5008272 -3.5008272 0.00068733821 0.00027941853 -0.00069218012 0.0024747762 -3.5008272 0 Loop time of 1.0326 on 1 procs for 317 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50064357951 -3.50082716672 -3.50082716672 Force two-norm initial, final = 0.0395784 1.98107e-07 Force max component initial, final = 0.0326782 1.8262e-07 Final line search alpha, max atom move = 1 1.8262e-07 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.854 | 0.854 | 0.854 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054996 | 0.054996 | 0.054996 | 0.0 | 5.33 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.04 Other | | 0.1231 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 852553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852553 -3.4992089 -3.4992089 117.04324 -26.11234 5.3612438 371.88082 -3.4992089 0 852600 -3.4993391 -3.4993391 -14.044298 -30.74305 -6.1550942 -5.2347512 -3.4993391 0 852700 -3.4993397 -3.4993397 -0.036182526 -0.066590328 -0.020367725 -0.021589524 -3.4993397 0 852800 -3.4993397 -3.4993397 -0.00059781723 -0.00087119038 0.00044823439 -0.0013704957 -3.4993397 0 852900 -3.4993397 -3.4993397 -1.7162201e-06 -7.486588e-06 3.085338e-07 2.029394e-06 -3.4993397 0 853000 -3.4993397 -3.4993397 3.921569e-08 1.0718249e-07 -3.3183937e-08 4.3648517e-08 -3.4993397 0 853033 -3.4993397 -3.4993397 -1.1508703e-09 -2.8729421e-10 -1.9633552e-09 -1.2019616e-09 -3.4993397 0 Loop time of 0.957967 on 1 procs for 480 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 = -3.4992089399 -3.49933971012 -3.49933971012 Force two-norm initial, final = 0.0331643 2.21012e-13 Force max component initial, final = 0.0274548 1.45e-13 Final line search alpha, max atom move = 1 1.45e-13 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79961 | 0.79961 | 0.79961 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039918 | 0.039918 | 0.039918 | 0.0 | 4.17 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.05 Other | | 0.1177 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 853033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853033 -3.4980515 -3.4980515 94.86843 -23.005514 4.9655213 302.64528 -3.4980515 0 853100 -3.498139 -3.498139 0.59214714 1.8079356 0.74718071 -0.77867486 -3.498139 0 853200 -3.498139 -3.498139 0.039167556 0.072077083 0.053820039 -0.0083944538 -3.498139 0 853300 -3.498139 -3.498139 0.0023607055 0.0049086358 0.0021871101 -1.3629278e-05 -3.498139 0 853400 -3.498139 -3.498139 6.9932162e-06 1.3816078e-05 1.4824435e-06 5.6811267e-06 -3.498139 0 853416 -3.498139 -3.498139 -5.5136399e-07 -1.1891795e-06 1.0427983e-06 -1.5077108e-06 -3.498139 0 Loop time of 1.51287 on 1 procs for 383 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49805153761 -3.49813903461 -3.49813903461 Force two-norm initial, final = 0.0269028 2.51119e-10 Force max component initial, final = 0.0223522 1.11354e-10 Final line search alpha, max atom move = 0.5 5.56771e-11 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 79.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09066 | 0.09066 | 0.09066 | 0.0 | 5.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.03 Other | | 0.222 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 853416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853416 -3.4971594 -3.4971594 69.452456 -23.33246 1.1916079 230.49822 -3.4971594 0 853500 -3.4972116 -3.4972116 -0.32807905 -0.49430172 -0.31236136 -0.17757406 -3.4972116 0 853600 -3.4972116 -3.4972116 -0.0012067634 -0.002525801 -0.0021439939 0.0010495046 -3.4972116 0 853700 -3.4972116 -3.4972116 5.5168919e-07 -1.8615372e-05 -3.8471207e-05 5.8741647e-05 -3.4972116 0 853725 -3.4972116 -3.4972116 -5.706125e-05 -8.3736756e-05 -4.0715494e-05 -4.6731499e-05 -3.4972116 0 Loop time of 1.18042 on 1 procs for 309 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49715936857 -3.49721160136 -3.49721160136 Force two-norm initial, final = 0.0205505 7.84175e-09 Force max component initial, final = 0.0170294 6.18827e-09 Final line search alpha, max atom move = 1 6.18827e-09 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 2.12 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.03 Other | | 0.1035 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 853725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853725 -3.4965197 -3.4965197 51.297146 -14.511879 1.7576946 166.64562 -3.4965197 0 853800 -3.496547 -3.496547 -1.1730415 -0.37183652 -1.4047897 -1.7424983 -3.496547 0 853900 -3.4965471 -3.4965471 0.11114448 0.046768259 0.26742097 0.019244215 -3.4965471 0 854000 -3.4965471 -3.4965471 0.00050974232 0.0021702352 -0.0031772902 0.002536282 -3.4965471 0 854080 -3.4965471 -3.4965471 1.1034183e-06 0.00011758159 -0.00020420993 8.9938596e-05 -3.4965471 0 Loop time of 1.07071 on 1 procs for 355 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4965196822 -3.49654706007 -3.49654706007 Force two-norm initial, final = 0.0147871 2.59407e-08 Force max component initial, final = 0.012315 1.50936e-08 Final line search alpha, max atom move = 0.5 7.5468e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89748 | 0.89748 | 0.89748 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030079 | 0.030079 | 0.030079 | 0.0 | 2.81 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.012222 | 0.012222 | 0.012222 | 0.0 | 1.14 Other | | 0.1308 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 854080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854080 -3.4961229 -3.4961229 31.449484 -10.471877 1.7050304 103.1153 -3.4961229 0 854100 -3.4961329 -3.4961329 -5.8233669 -6.5210391 -5.9254039 -5.0236575 -3.4961329 0 854200 -3.4961335 -3.4961335 -0.11105551 -0.025490594 -0.066077566 -0.24159837 -3.4961335 0 854300 -3.4961335 -3.4961335 -0.0013339121 -0.00061228612 -0.00015464023 -0.0032348098 -3.4961335 0 854400 -3.4961335 -3.4961335 -2.0828773e-05 2.7256145e-05 9.5462422e-05 -0.00018520488 -3.4961335 0 854436 -3.4961335 -3.4961335 6.6262577e-09 1.512207e-07 -9.1048611e-08 -4.0293316e-08 -3.4961335 0 Loop time of 1.3815 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49612291645 -3.4961335479 -3.4961335479 Force two-norm initial, final = 0.00914119 1.15414e-09 Force max component initial, final = 0.00762161 1.95652e-10 Final line search alpha, max atom move = 0.5 9.78258e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 5.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.03 Other | | 0.1352 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108810 ave 108810 max 108810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108810 Ave neighs/atom = 938.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 854436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854436 -3.4959648 -3.4959648 12.738773 -3.3362841 1.3059198 40.246683 -3.4959648 0 854500 -3.4959665 -3.4959665 -0.021341432 -0.9070553 -0.38481924 1.2278502 -3.4959665 0 854600 -3.4959665 -3.4959665 -0.0017942322 -0.0034762035 -0.0050967208 0.0031902278 -3.4959665 0 854700 -3.4959665 -3.4959665 -5.6727945e-05 -0.00015116427 -0.00011981201 0.00010079245 -3.4959665 0 854800 -3.4959665 -3.4959665 1.6592134e-06 1.0276231e-06 1.3908901e-06 2.559127e-06 -3.4959665 0 854900 -3.4959665 -3.4959665 5.6410158e-08 6.0634071e-08 8.1198674e-08 2.7397728e-08 -3.4959665 0 854920 -3.4959665 -3.4959665 3.867615e-09 -2.0681688e-09 2.585116e-09 1.1085898e-08 -3.4959665 0 Loop time of 1.08816 on 1 procs for 484 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49596483355 -3.49596654953 -3.49596654953 Force two-norm initial, final = 0.00359247 1.21787e-12 Force max component initial, final = 0.00297513 8.19497e-13 Final line search alpha, max atom move = 1 8.19497e-13 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9256 | 0.9256 | 0.9256 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038227 | 0.038227 | 0.038227 | 0.0 | 3.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.05 Other | | 0.1237 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108786 ave 108786 max 108786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108786 Ave neighs/atom = 937.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 854920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854920 -3.496044 -3.496044 -3.8394151 4.4149515 0.4140651 -16.347262 -3.496044 0 855000 -3.4960443 -3.4960443 -0.065776966 -0.10459634 -0.013526238 -0.079208323 -3.4960443 0 855100 -3.4960443 -3.4960443 0.00023103241 -0.00036768795 0.00056043356 0.00050035162 -3.4960443 0 855200 -3.4960443 -3.4960443 3.8344948e-05 -7.7851699e-05 0.00025376725 -6.0880705e-05 -3.4960443 0 855275 -3.4960443 -3.4960443 6.6340914e-07 2.3894645e-06 6.7222628e-07 -1.0714634e-06 -3.4960443 0 Loop time of 0.656862 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.49604401973 -3.49604434259 -3.49604434259 Force two-norm initial, final = 0.00152893 1.13207e-09 Force max component initial, final = 0.00120849 2.24827e-10 Final line search alpha, max atom move = 0.5 1.12414e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54808 | 0.54808 | 0.54808 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 4.25 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.06 Other | | 0.08041 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108794 ave 108794 max 108794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108794 Ave neighs/atom = 937.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 855275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855275 -3.4963597 -3.4963597 -24.54967 5.6406975 -2.1235644 -77.166144 -3.4963597 0 855300 -3.4963657 -3.4963657 1.549089 -1.5847694 2.2683223 3.963714 -3.4963657 0 855400 -3.4963659 -3.4963659 0.042703494 0.011237077 0.059644924 0.057228481 -3.4963659 0 855500 -3.4963659 -3.4963659 0.00014232581 0.00017204683 0.00018203004 7.2900562e-05 -3.4963659 0 855600 -3.4963659 -3.4963659 5.950768e-08 2.0619351e-07 1.8332905e-07 -2.1099952e-07 -3.4963659 0 855657 -3.4963659 -3.4963659 -8.1959518e-10 -9.4532778e-10 -8.5707542e-10 -6.5638235e-10 -3.4963659 0 Loop time of 1.21997 on 1 procs for 382 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49635965386 -3.49636592501 -3.49636592501 Force two-norm initial, final = 0.00682299 1.6075e-13 Force max component initial, final = 0.00570448 6.9876e-14 Final line search alpha, max atom move = 1 6.9876e-14 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97739 | 0.97739 | 0.97739 | 0.0 | 80.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070201 | 0.070201 | 0.070201 | 0.0 | 5.75 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.03 Other | | 0.1719 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108778 ave 108778 max 108778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108778 Ave neighs/atom = 937.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 855657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855657 -3.4969161 -3.4969161 -41.143285 12.734494 -2.0913969 -134.07295 -3.4969161 0 855700 -3.4969353 -3.4969353 2.1855756 7.6928577 -1.9271383 0.79100746 -3.4969353 0 855800 -3.4969354 -3.4969354 0.049024711 -0.28616254 0.1743719 0.25886478 -3.4969354 0 855900 -3.4969354 -3.4969354 0.00026669231 0.0013862572 -4.3467752e-05 -0.00054271251 -3.4969354 0 856000 -3.4969354 -3.4969354 7.7366204e-06 2.5132794e-06 1.1057297e-05 9.639285e-06 -3.4969354 0 856013 -3.4969354 -3.4969354 -3.2398407e-09 3.1838264e-08 -8.9115962e-09 -3.264619e-08 -3.4969354 0 Loop time of 0.931591 on 1 procs for 356 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49691605164 -3.49693537058 -3.49693537058 Force two-norm initial, final = 0.0118767 7.40708e-10 Force max component initial, final = 0.00991035 1.71801e-10 Final line search alpha, max atom move = 0.5 8.59005e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77912 | 0.77912 | 0.77912 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056661 | 0.056661 | 0.056661 | 0.0 | 6.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.04 Other | | 0.0953 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 856013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856013 -3.4977223 -3.4977223 -58.430182 15.772841 -1.2780885 -189.7853 -3.4977223 0 856100 -3.4977619 -3.4977619 -0.36416717 0.3775907 -0.79950139 -0.67059081 -3.4977619 0 856200 -3.4977619 -3.4977619 -0.022232337 -0.056891552 -0.0066343675 -0.0031710906 -3.4977619 0 856300 -3.4977619 -3.4977619 -0.00077393516 0.00033152196 -0.001216497 -0.0014368304 -3.4977619 0 856400 -3.4977619 -3.4977619 -3.3508678e-06 -1.1834998e-06 -5.6599896e-06 -3.209114e-06 -3.4977619 0 856497 -3.4977619 -3.4977619 -2.0189798e-08 -7.2672812e-08 4.5150801e-09 7.5883393e-09 -3.4977619 0 Loop time of 1.61144 on 1 procs for 484 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49772231867 -3.49776192909 -3.49776192909 Force two-norm initial, final = 0.0168266 5.68582e-12 Force max component initial, final = 0.0140262 5.36959e-12 Final line search alpha, max atom move = 1 5.36959e-12 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070368 | 0.070368 | 0.070368 | 0.0 | 4.37 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.04 Other | | 0.1765 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 856497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856497 -3.4987895 -3.4987895 -76.482891 19.284367 -4.3402372 -244.3928 -3.4987895 0 856500 -3.498831 -3.498831 -62.907278 -187.43328 -113.84521 112.55665 -3.498831 0 856600 -3.4988571 -3.4988571 -0.54008231 -0.9691313 -0.90343317 0.25231755 -3.4988571 0 856700 -3.4988571 -3.4988571 -0.018860648 -0.011675703 -0.010323168 -0.034583074 -3.4988571 0 856800 -3.4988571 -3.4988571 -4.1268033e-06 -2.969758e-05 1.1933006e-05 5.3841643e-06 -3.4988571 0 856846 -3.4988571 -3.4988571 -7.558513e-06 -1.8675012e-05 -8.9493479e-08 -3.9110335e-06 -3.4988571 0 Loop time of 0.980935 on 1 procs for 349 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49878952187 -3.49885708753 -3.49885708753 Force two-norm initial, final = 0.0217133 1.75029e-09 Force max component initial, final = 0.0180578 1.37941e-09 Final line search alpha, max atom move = 1 1.37941e-09 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81272 | 0.81272 | 0.81272 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 4.46 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.1239 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 856846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856846 -3.5001314 -3.5001314 -93.811013 21.024179 -4.2824354 -298.17478 -3.5001314 0 856900 -3.5002337 -3.5002337 -0.63144658 0.97981571 -3.8927731 1.0186177 -3.5002337 0 857000 -3.5002339 -3.5002339 0.0006418612 -0.031002587 0.018438231 0.014489939 -3.5002339 0 857100 -3.5002339 -3.5002339 7.0775809e-05 4.7665717e-05 0.00073601193 -0.00057135022 -3.5002339 0 857200 -3.5002339 -3.5002339 6.5525085e-06 5.674667e-06 7.2664921e-06 6.7163665e-06 -3.5002339 0 857274 -3.5002339 -3.5002339 -6.112958e-08 1.6237881e-08 -1.3425376e-07 -6.5372862e-08 -3.5002339 0 Loop time of 1.14081 on 1 procs for 428 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 = -3.50013136789 -3.50023389363 -3.50023389363 Force two-norm initial, final = 0.0265339 1.30141e-11 Force max component initial, final = 0.022025 9.91351e-12 Final line search alpha, max atom move = 1 9.91351e-12 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93031 | 0.93031 | 0.93031 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049964 | 0.049964 | 0.049964 | 0.0 | 4.38 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.1599 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 857274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857274 -3.5017586 -3.5017586 -112.13294 20.075476 -4.3751305 -352.09916 -3.5017586 0 857300 -3.5018961 -3.5018961 0.078555928 6.3499156 -4.1446134 -1.9696345 -3.5018961 0 857400 -3.5019038 -3.5019038 -0.05422414 0.032932907 -0.48576644 0.29016112 -3.5019038 0 857500 -3.5019039 -3.5019039 -0.0022345108 0.0046662237 0.017704867 -0.029074624 -3.5019039 0 857600 -3.5019039 -3.5019039 0.00076629223 -0.0020783268 0.0013683156 0.0030088879 -3.5019039 0 857629 -3.5019039 -3.5019039 -1.3383768e-05 0.00024954411 6.6754827e-05 -0.00035645025 -3.5019039 0 Loop time of 1.29741 on 1 procs for 355 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50175863838 -3.50190385802 -3.50190385802 Force two-norm initial, final = 0.0313419 1.1987e-07 Force max component initial, final = 0.0259985 3.06559e-08 Final line search alpha, max atom move = 0.5 1.5328e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 2.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.03 Other | | 0.2045 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 857629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857629 -3.5036798 -3.5036798 -129.98289 17.399227 -5.5927794 -401.75512 -3.5036798 0 857700 -3.5038731 -3.5038731 3.1072457 8.8789319 7.7130234 -7.2702184 -3.5038731 0 857800 -3.5038733 -3.5038733 -0.12139112 0.013074021 -0.18760956 -0.18963781 -3.5038733 0 857900 -3.5038733 -3.5038733 -0.0018746028 -0.0046547603 -0.0012271185 0.00025807041 -3.5038733 0 857984 -3.5038733 -3.5038733 3.4653194e-07 -2.2703855e-05 6.3028287e-07 2.3113168e-05 -3.5038733 0 Loop time of 1.28307 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50367981131 -3.50387325066 -3.50387325066 Force two-norm initial, final = 0.0358421 5.36445e-09 Force max component initial, final = 0.0296521 1.70591e-09 Final line search alpha, max atom move = 0.5 8.52957e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045784 | 0.045784 | 0.045784 | 0.0 | 3.57 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.03 Other | | 0.1407 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108946 ave 108946 max 108946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108946 Ave neighs/atom = 939.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 857984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857984 -3.5058937 -3.5058937 -145.88296 12.408658 -1.9499793 -448.10756 -3.5058937 0 858000 -3.5061077 -3.5061077 15.33637 63.915158 12.902207 -30.808253 -3.5061077 0 858100 -3.5061374 -3.5061374 -0.28925527 -1.747364 1.7964761 -0.91687789 -3.5061374 0 858200 -3.5061374 -3.5061374 0.031752005 0.033358497 0.03795202 0.023945497 -3.5061374 0 858300 -3.5061374 -3.5061374 -0.00048389043 0.002134725 -0.0044630733 0.0008766771 -3.5061374 0 858340 -3.5061374 -3.5061374 4.6329649e-08 3.4020074e-06 5.0675258e-07 -3.7697711e-06 -3.5061374 0 Loop time of 1.28169 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50589366321 -3.50613737955 -3.50613737955 Force two-norm initial, final = 0.0400182 1.27846e-08 Force max component initial, final = 0.0330566 2.47871e-09 Final line search alpha, max atom move = 0.5 1.23935e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05064 | 0.05064 | 0.05064 | 0.0 | 3.95 Output | 0.0082181 | 0.0082181 | 0.0082181 | 0.0 | 0.64 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.03 Other | | 0.1311 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 858340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858340 -3.5083706 -3.5083706 -158.25644 3.83597 0.30699468 -478.91228 -3.5083706 0 858400 -3.5086582 -3.5086582 -2.2545043 0.84972788 -1.5209952 -6.0922455 -3.5086582 0 858500 -3.5086586 -3.5086586 -0.024805058 -0.0056761854 -0.015554799 -0.05318419 -3.5086586 0 858600 -3.5086586 -3.5086586 -7.7888478e-05 0.0002651857 0.00015082591 -0.00064967704 -3.5086586 0 858695 -3.5086586 -3.5086586 5.275079e-09 2.2888183e-06 -1.3499224e-06 -9.2307064e-07 -3.5086586 0 Loop time of 1.31624 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50837062045 -3.50865860693 -3.50865860693 Force two-norm initial, final = 0.043002 1.77107e-09 Force max component initial, final = 0.0353096 3.76715e-10 Final line search alpha, max atom move = 0.5 1.88358e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044124 | 0.044124 | 0.044124 | 0.0 | 3.35 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.03 Other | | 0.1594 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 858695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858695 -3.5110331 -3.5110331 -165.28242 -10.988499 7.7815948 -492.64034 -3.5110331 0 858700 -3.5112245 -3.5112245 -80.857924 -61.377438 -59.931285 -121.26505 -3.5112245 0 858800 -3.5113452 -3.5113452 -0.70852721 -0.55992381 0.45398049 -2.0196383 -3.5113452 0 858900 -3.5113452 -3.5113452 -0.012112999 -0.03984924 -0.0080577926 0.011568036 -3.5113452 0 859000 -3.5113452 -3.5113452 -0.00011490476 -0.00023728234 0.00011440013 -0.00022183207 -3.5113452 0 859057 -3.5113452 -3.5113452 -7.7190887e-09 3.8393948e-08 -4.9782959e-08 -1.1768255e-08 -3.5113452 0 Loop time of 1.19147 on 1 procs for 362 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51103312764 -3.51134522832 -3.51134522832 Force two-norm initial, final = 0.0444949 1.55397e-09 Force max component initial, final = 0.0363005 2.9313e-10 Final line search alpha, max atom move = 0.5 1.46565e-10 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028423 | 0.028423 | 0.028423 | 0.0 | 2.39 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0048058 | 0.0048058 | 0.0048058 | 0.0 | 0.40 Other | | 0.09542 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 859057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859057 -3.5137262 -3.5137262 -164.46313 -30.440903 16.623215 -479.57169 -3.5137262 0 859100 -3.5140218 -3.5140218 -56.023885 -64.464955 -60.545971 -43.060727 -3.5140218 0 859200 -3.5140269 -3.5140269 -0.95617852 -2.218064 -1.1630642 0.51259268 -3.5140269 0 859300 -3.5140269 -3.5140269 0.0014884426 -0.0056576443 -1.0913341e-05 0.010133886 -3.5140269 0 859400 -3.5140269 -3.5140269 0.00011532498 9.5420516e-05 0.00018282573 6.7728703e-05 -3.5140269 0 859416 -3.5140269 -3.5140269 6.3658905e-07 2.0788122e-06 -2.3552303e-06 2.1861852e-06 -3.5140269 0 Loop time of 0.909756 on 1 procs for 359 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51372615886 -3.5140269206 -3.5140269206 Force two-norm initial, final = 0.0435881 3.8462e-09 Force max component initial, final = 0.0353168 9.09026e-10 Final line search alpha, max atom move = 0.5 4.54513e-10 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73747 | 0.73747 | 0.73747 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057263 | 0.057263 | 0.057263 | 0.0 | 6.29 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Other | | 0.1145 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 859416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859416 -3.5162019 -3.5162019 -149.76539 -52.76241 31.592399 -428.12617 -3.5162019 0 859500 -3.5164397 -3.5164397 -0.22222385 1.0854056 -2.0983387 0.34626156 -3.5164397 0 859600 -3.5164398 -3.5164398 -0.013067294 -0.0059439191 -0.013378189 -0.019879774 -3.5164398 0 859700 -3.5164398 -3.5164398 -6.6475585e-05 -0.00011063584 -2.1123271e-05 -6.7667648e-05 -3.5164398 0 859771 -3.5164398 -3.5164398 -9.3010011e-09 -5.7210187e-07 1.5896382e-06 -1.0454394e-06 -3.5164398 0 Loop time of 1.22116 on 1 procs for 355 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51620186544 -3.51643976272 -3.51643976272 Force two-norm initial, final = 0.0392065 9.39712e-10 Force max component initial, final = 0.0315105 1.7679e-10 Final line search alpha, max atom move = 0.5 8.83952e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055633 | 0.055633 | 0.055633 | 0.0 | 4.56 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.03 Other | | 0.1558 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 859771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859771 -3.5181189 -3.5181189 -114.00104 -74.203621 50.940847 -318.74033 -3.5181189 0 859800 -3.5182477 -3.5182477 9.2653468 16.810628 13.28999 -2.3045775 -3.5182477 0 859900 -3.5182513 -3.5182513 0.010963848 -0.012707822 0.03857964 0.0070197257 -3.5182513 0 860000 -3.5182513 -3.5182513 0.00078713851 0.001883386 0.00049990106 -2.1871583e-05 -3.5182513 0 860070 -3.5182513 -3.5182513 -1.3138634e-06 7.0613842e-06 -2.2837046e-06 -8.7192697e-06 -3.5182513 0 Loop time of 0.671518 on 1 procs for 299 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5181189282 -3.51825134098 -3.51825134098 Force two-norm initial, final = 0.0299506 1.32943e-09 Force max component initial, final = 0.0234484 6.41497e-10 Final line search alpha, max atom move = 0.5 3.20749e-10 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56674 | 0.56674 | 0.56674 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 3.55 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.05 Other | | 0.08053 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 860070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860070 -3.5191537 -3.5191537 -63.448685 -96.221152 74.515665 -168.64057 -3.5191537 0 860100 -3.5191888 -3.5191888 12.035242 10.70227 12.891649 12.511809 -3.5191888 0 860200 -3.51919 -3.51919 -0.018026303 -0.14555664 0.010458683 0.081019045 -3.51919 0 860300 -3.51919 -3.51919 -0.0019512091 -0.0032423384 -0.0013644418 -0.0012468471 -3.51919 0 860400 -3.51919 -3.51919 -1.9157421e-05 -2.7619865e-05 9.1142561e-06 -3.8966653e-05 -3.51919 0 860425 -3.51919 -3.51919 -9.376598e-09 2.8840934e-06 -1.9651184e-06 -9.4710484e-07 -3.51919 0 Loop time of 0.967321 on 1 procs for 355 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51915365017 -3.519189962 -3.519189962 Force two-norm initial, final = 0.0178603 5.19835e-10 Force max component initial, final = 0.0124019 2.12087e-10 Final line search alpha, max atom move = 0.5 1.06044e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84084 | 0.84084 | 0.84084 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044352 | 0.044352 | 0.044352 | 0.0 | 4.59 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.04 Other | | 0.08162 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 860425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860425 -3.5191912 -3.5191912 -5.4845571 -105.56083 95.376477 -6.2693209 -3.5191912 0 860500 -3.5191927 -3.5191927 -0.018573043 -0.014921954 -0.044480689 0.0036835149 -3.5191927 0 860600 -3.5191927 -3.5191927 -0.00029040058 -0.00011007042 0.0031523082 -0.0039134395 -3.5191927 0 860700 -3.5191927 -3.5191927 -0.00011521532 -0.00011690013 -0.00021388749 -1.4858329e-05 -3.5191927 0 860781 -3.5191927 -3.5191927 1.682617e-08 -4.724134e-07 -5.6880065e-07 1.0916926e-06 -3.5191927 0 Loop time of 0.882946 on 1 procs for 356 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51919123849 -3.51919274873 -3.51919274873 Force two-norm initial, final = 0.0104714 1.47271e-09 Force max component initial, final = 0.00776163 3.26865e-10 Final line search alpha, max atom move = 0.5 1.63432e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76894 | 0.76894 | 0.76894 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029062 | 0.029062 | 0.029062 | 0.0 | 3.29 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Other | | 0.08446 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 860781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860781 -3.5184064 -3.5184064 52.705161 -100.76617 108.95877 149.92288 -3.5184064 0 860800 -3.5184319 -3.5184319 0.66571821 -1.4518993 5.9915047 -2.5424508 -3.5184319 0 860900 -3.5184337 -3.5184337 0.17498131 0.1304643 0.10720736 0.28727228 -3.5184337 0 861000 -3.5184337 -3.5184337 -0.034678258 -0.031370176 -0.015031599 -0.057632998 -3.5184337 0 861100 -3.5184337 -3.5184337 0.00036263164 0.00062321324 0.00032279966 0.00014188201 -3.5184337 0 861200 -3.5184337 -3.5184337 2.2567405e-07 3.1429298e-05 7.4447481e-06 -3.8197024e-05 -3.5184337 0 861300 -3.5184337 -3.5184337 5.5320623e-06 6.0205668e-06 9.9888673e-06 5.8675282e-07 -3.5184337 0 861400 -3.5184337 -3.5184337 -9.2559067e-07 -9.040231e-07 -9.2874655e-07 -9.4400235e-07 -3.5184337 0 861500 -3.5184337 -3.5184337 4.5469312e-08 2.0785178e-08 1.023775e-08 1.0538501e-07 -3.5184337 0 861600 -3.5184337 -3.5184337 7.5717529e-10 1.8229168e-09 -3.3598955e-10 7.8459861e-10 -3.5184337 0 861645 -3.5184337 -3.5184337 5.7029143e-10 -1.8030184e-10 4.718862e-10 1.4192899e-09 -3.5184337 0 Loop time of 2.29949 on 1 procs for 864 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 = -3.51840637757 -3.51843369811 -3.51843369811 Force two-norm initial, final = 0.0175644 1.46816e-13 Force max component initial, final = 0.0110233 1.04351e-13 Final line search alpha, max atom move = 1 1.04351e-13 Iterations, force evaluations = 864 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9443 | 1.9443 | 1.9443 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068524 | 0.068524 | 0.068524 | 0.0 | 2.98 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.04 Other | | 0.2854 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 861645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861645 -3.5195207 -3.5195207 -75.689129 -15.128154 -6.6785789 -205.26066 -3.5195207 0 861700 -3.5195728 -3.5195728 -6.0798968 3.4655425 -7.1467857 -14.558447 -3.5195728 0 861800 -3.5195732 -3.5195732 0.36951356 0.55590462 0.32803113 0.22460493 -3.5195732 0 861900 -3.5195732 -3.5195732 -0.00099706693 -0.024483176 0.0010533217 0.020438654 -3.5195732 0 862000 -3.5195732 -3.5195732 6.2501743e-07 -1.0925912e-05 4.1117984e-05 -2.831702e-05 -3.5195732 0 Loop time of 0.639852 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51952069167 -3.51957322799 -3.51957322799 Force two-norm initial, final = 0.0188133 2.30383e-08 Force max component initial, final = 0.0150942 4.38083e-09 Final line search alpha, max atom move = 0.5 2.19041e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 4.24 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.06 Other | | 0.07551 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 862000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862000 -3.5184564 -3.5184564 73.555539 -102.75732 118.22462 205.19932 -3.5184564 0 862100 -3.5185068 -3.5185068 -7.0767442e-05 -0.52385496 0.10010539 0.42353726 -3.5185068 0 862200 -3.5185068 -3.5185068 0.01480645 0.0033237438 0.014147447 0.02694816 -3.5185068 0 862300 -3.5185068 -3.5185068 0.00045552611 0.00050056025 0.00071043266 0.00015558542 -3.5185068 0 862356 -3.5185068 -3.5185068 -3.7849264e-08 -4.4734913e-06 4.1634577e-06 1.9648587e-07 -3.5185068 0 Loop time of 0.766384 on 1 procs for 356 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51845639428 -3.51850676959 -3.51850676959 Force two-norm initial, final = 0.0221877 1.09421e-08 Force max component initial, final = 0.0150865 2.62742e-09 Final line search alpha, max atom move = 0.5 1.31371e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66235 | 0.66235 | 0.66235 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 3.64 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.05 Other | | 0.07567 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 862356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862356 -3.517126 -3.517126 95.667151 -87.104267 111.97648 262.12924 -3.517126 0 862400 -3.5172013 -3.5172013 0.29202941 -2.8816582 -2.7284448 6.4861913 -3.5172013 0 862500 -3.5172015 -3.5172015 0.0020970926 -0.029701903 0.016878218 0.019114963 -3.5172015 0 862600 -3.5172015 -3.5172015 0.0010166009 -0.0013409085 0.0016879118 0.0027027993 -3.5172015 0 862700 -3.5172015 -3.5172015 6.6381149e-05 2.9680094e-05 7.7315555e-05 9.2147797e-05 -3.5172015 0 862711 -3.5172015 -3.5172015 -1.9614509e-07 8.7902411e-06 -4.7276656e-06 -4.6510107e-06 -3.5172015 0 Loop time of 0.924456 on 1 procs for 355 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51712604272 -3.51720151404 -3.51720151404 Force two-norm initial, final = 0.0261291 2.79312e-09 Force max component initial, final = 0.0192758 6.84707e-10 Final line search alpha, max atom move = 0.5 3.42354e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78568 | 0.78568 | 0.78568 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030041 | 0.030041 | 0.030041 | 0.0 | 3.25 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Other | | 0.1082 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 862711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862711 -3.5158152 -3.5158152 96.307526 -72.399298 97.091336 264.23054 -3.5158152 0 862800 -3.515891 -3.515891 0.15252465 0.53355884 0.17525093 -0.2512358 -3.515891 0 862900 -3.5158911 -3.5158911 0.011434142 0.041629764 -0.090205046 0.082877707 -3.5158911 0 863000 -3.5158911 -3.5158911 0.00010368994 0.00072856718 0.00025819855 -0.00067569592 -3.5158911 0 863073 -3.5158911 -3.5158911 2.0019797e-06 6.2338641e-06 -2.8070178e-06 2.5790927e-06 -3.5158911 0 Loop time of 1.10126 on 1 procs for 362 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51581521679 -3.51589106294 -3.51589106294 Force two-norm initial, final = 0.0257293 3.5132e-09 Force max component initial, final = 0.0194352 7.8753e-10 Final line search alpha, max atom move = 0.5 3.93765e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88898 | 0.88898 | 0.88898 | 0.0 | 80.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.04 Other | | 0.1804 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 863073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863073 -3.5146639 -3.5146639 84.369989 -58.398074 78.558931 232.94911 -3.5146639 0 863100 -3.5147218 -3.5147218 -8.5723558 24.83955 -35.766781 -14.789836 -3.5147218 0 863200 -3.5147239 -3.5147239 -0.035966981 -0.18946089 0.064410348 0.017149595 -3.5147239 0 863300 -3.5147239 -3.5147239 0.00317987 0.0083675647 0.00052675391 0.00064529131 -3.5147239 0 863400 -3.5147239 -3.5147239 5.9950936e-05 0.00011245647 -3.0189128e-06 7.041525e-05 -3.5147239 0 863428 -3.5147239 -3.5147239 -9.8245452e-09 2.6462068e-06 -1.672571e-06 -1.0031095e-06 -3.5147239 0 Loop time of 0.946676 on 1 procs for 355 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51466386413 -3.51472393723 -3.51472393723 Force two-norm initial, final = 0.0225124 4.8418e-10 Force max component initial, final = 0.0171388 1.94754e-10 Final line search alpha, max atom move = 0.5 9.7377e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77185 | 0.77185 | 0.77185 | 0.0 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03014 | 0.03014 | 0.03014 | 0.0 | 3.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.1441 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 863428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863428 -3.5137493 -3.5137493 69.189057 -40.742599 60.336661 187.97311 -3.5137493 0 863500 -3.5137881 -3.5137881 -0.092703312 -0.022108071 -0.23569855 -0.020303321 -3.5137881 0 863600 -3.5137881 -3.5137881 -0.00077926902 -0.001056848 -0.00037594064 -0.00090501845 -3.5137881 0 863700 -3.5137881 -3.5137881 -7.3844446e-06 -5.5070106e-06 -1.2676474e-05 -3.9698488e-06 -3.5137881 0 863800 -3.5137881 -3.5137881 1.1237751e-09 3.6841051e-10 -2.4705513e-09 5.4734661e-09 -3.5137881 0 863861 -3.5137881 -3.5137881 7.2413664e-10 3.58616e-09 -7.8806448e-10 -6.2568556e-10 -3.5137881 0 Loop time of 1.06038 on 1 procs for 433 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 = -3.5137492937 -3.51378810532 -3.51378810532 Force two-norm initial, final = 0.0179697 3.78038e-13 Force max component initial, final = 0.0138331 2.63974e-13 Final line search alpha, max atom move = 1 2.63974e-13 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8968 | 0.8968 | 0.8968 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034075 | 0.034075 | 0.034075 | 0.0 | 3.21 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.1289 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 863861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863861 -3.5131097 -3.5131097 47.100435 -29.959146 39.867661 131.39279 -3.5131097 0 863900 -3.5131288 -3.5131288 1.8572526 2.6199921 3.0560292 -0.10426344 -3.5131288 0 864000 -3.5131289 -3.5131289 -0.091563401 0.012339606 -0.23095727 -0.056072542 -3.5131289 0 864100 -3.5131289 -3.5131289 2.0144045e-05 -4.6042117e-05 0.00097100851 -0.00086453426 -3.5131289 0 864146 -3.5131289 -3.5131289 -1.0496911e-05 0.00025848149 -0.00022026565 -6.9706579e-05 -3.5131289 0 Loop time of 0.783693 on 1 procs for 285 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 = -3.51310965262 -3.5131288644 -3.5131288644 Force two-norm initial, final = 0.0125367 3.40164e-08 Force max component initial, final = 0.00967117 1.90288e-08 Final line search alpha, max atom move = 1 1.90288e-08 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67751 | 0.67751 | 0.67751 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 5.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.04 Other | | 0.06609 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 864146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864146 -3.5127639 -3.5127639 25.431457 -16.203323 20.990423 71.507272 -3.5127639 0 864200 -3.5127696 -3.5127696 -0.45780252 -0.38408391 -0.70621516 -0.28310849 -3.5127696 0 864300 -3.5127696 -3.5127696 -0.0027735963 -0.0022895491 -0.0021541173 -0.0038771225 -3.5127696 0 864369 -3.5127696 -3.5127696 1.674825e-05 -9.6423865e-06 2.9429178e-05 3.0457957e-05 -3.5127696 0 Loop time of 0.414493 on 1 procs for 223 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 = -3.51276387583 -3.51276964383 -3.51276964383 Force two-norm initial, final = 0.00680627 4.88643e-09 Force max component initial, final = 0.00526401 2.24214e-09 Final line search alpha, max atom move = 1 2.24214e-09 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34624 | 0.34624 | 0.34624 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 4.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.06 Other | | 0.05046 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 864369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864369 -3.5127184 -3.5127184 5.7766652 -1.5597005 6.1668905 12.722806 -3.5127184 0 864400 -3.5127186 -3.5127186 1.2008693 1.3657097 0.74041558 1.4964826 -3.5127186 0 864500 -3.5127186 -3.5127186 3.1873289e-05 9.0453747e-05 -0.00064387559 0.00064904171 -3.5127186 0 864600 -3.5127186 -3.5127186 1.5369124e-06 1.8508098e-05 1.5761499e-05 -2.965886e-05 -3.5127186 0 864700 -3.5127186 -3.5127186 6.0406497e-07 -6.6021353e-07 4.6575518e-07 2.0066533e-06 -3.5127186 0 864800 -3.5127186 -3.5127186 -1.1779374e-08 -9.1029559e-09 -1.7296354e-08 -8.9388111e-09 -3.5127186 0 864880 -3.5127186 -3.5127186 -5.5200573e-10 -5.1048153e-10 -5.1802195e-10 -6.2751371e-10 -3.5127186 0 Loop time of 1.25941 on 1 procs for 511 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51271841327 -3.51271856869 -3.51271856869 Force two-norm initial, final = 0.00120763 9.6243e-14 Force max component initial, final = 0.00093666 4.6198e-14 Final line search alpha, max atom move = 1 4.6198e-14 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063624 | 0.063624 | 0.063624 | 0.0 | 5.05 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.04 Other | | 0.1383 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109242 ave 109242 max 109242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109242 Ave neighs/atom = 941.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 864880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864880 -3.5129743 -3.5129743 -19.659871 7.7056044 -15.328708 -51.35651 -3.5129743 0 864900 -3.512977 -3.512977 -4.0832091 -3.807013 -2.4029613 -6.039653 -3.512977 0 865000 -3.5129772 -3.5129772 0.0043633092 0.0081751712 0.01626518 -0.011350423 -3.5129772 0 865100 -3.5129772 -3.5129772 1.1005901e-05 3.0671255e-05 -4.6669226e-06 7.0133706e-06 -3.5129772 0 865200 -3.5129772 -3.5129772 2.0940282e-08 1.5738139e-07 3.3576821e-09 -9.791823e-08 -3.5129772 0 865300 -3.5129772 -3.5129772 -4.3593193e-09 -3.0313242e-09 -5.685564e-09 -4.3610697e-09 -3.5129772 0 865400 -3.5129772 -3.5129772 5.0004922e-10 4.9030012e-10 4.4442831e-10 5.6541925e-10 -3.5129772 0 865438 -3.5129772 -3.5129772 -5.8521633e-10 -2.5382968e-10 -8.4678569e-10 -6.5503362e-10 -3.5129772 0 Loop time of 1.42543 on 1 procs for 558 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51297429237 -3.51297716462 -3.51297716462 Force two-norm initial, final = 0.00477587 9.90162e-14 Force max component initial, final = 0.00378096 6.23386e-14 Final line search alpha, max atom move = 1 6.23386e-14 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057776 | 0.057776 | 0.057776 | 0.0 | 4.05 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.04 Other | | 0.145 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 865438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865438 -3.5135272 -3.5135272 -37.513636 25.008369 -31.494411 -106.05487 -3.5135272 0 865500 -3.5135404 -3.5135404 -0.38501121 -2.6622861 0.77194466 0.73530776 -3.5135404 0 865600 -3.5135404 -3.5135404 -0.0011067248 0.0012606187 -0.0014113306 -0.0031694626 -3.5135404 0 865636 -3.5135404 -3.5135404 -0.0021967984 -0.0029442063 -0.0023514543 -0.0012947347 -3.5135404 0 Loop time of 0.361346 on 1 procs for 198 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51352720363 -3.51354038977 -3.51354038977 Force two-norm initial, final = 0.0100855 2.98408e-07 Force max component initial, final = 0.00780749 2.16713e-07 Final line search alpha, max atom move = 1 2.16713e-07 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30366 | 0.30366 | 0.30366 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 4.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.07 Other | | 0.04234 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 865636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865636 -3.514361 -3.514361 -56.225014 37.100729 -48.404874 -157.3709 -3.514361 0 865700 -3.5143907 -3.5143907 0.048054736 0.27859369 0.19928834 -0.33371782 -3.5143907 0 865800 -3.5143907 -3.5143907 0.011118614 0.02788661 0.01740054 -0.011931306 -3.5143907 0 865835 -3.5143907 -3.5143907 -0.0020586928 0.0020968351 -0.0015379287 -0.0067349848 -3.5143907 0 Loop time of 0.546903 on 1 procs for 199 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.514360972 -3.51439072474 -3.51439072474 Force two-norm initial, final = 0.0150253 8.20618e-07 Force max component initial, final = 0.0115839 4.95769e-07 Final line search alpha, max atom move = 1 4.95769e-07 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43994 | 0.43994 | 0.43994 | 0.0 | 80.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 2.68 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.05 Other | | 0.09194 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 865835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865835 -3.5154416 -3.5154416 -73.799142 46.846296 -65.629088 -202.61463 -3.5154416 0 865900 -3.5154913 -3.5154913 -0.175334 0.25657184 -0.8723923 0.089818461 -3.5154913 0 866000 -3.5154914 -3.5154914 0.083825032 0.034168065 0.083118357 0.13418867 -3.5154914 0 866100 -3.5154914 -3.5154914 -0.00045453929 -0.0033295555 0.00033889522 0.0016270424 -3.5154914 0 866190 -3.5154914 -3.5154914 -4.3048307e-08 -5.8004239e-06 4.697146e-06 9.7413304e-07 -3.5154914 0 Loop time of 0.663939 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51544157058 -3.51549138458 -3.51549138458 Force two-norm initial, final = 0.0193662 1.37376e-09 Force max component initial, final = 0.0149117 4.2676e-10 Final line search alpha, max atom move = 0.5 2.1338e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55708 | 0.55708 | 0.55708 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027851 | 0.027851 | 0.027851 | 0.0 | 4.19 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.05 Other | | 0.07856 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 866190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866190 -3.5167062 -3.5167062 -81.791666 61.436102 -80.103315 -226.70779 -3.5167062 0 866200 -3.5167618 -3.5167618 26.607054 38.241768 5.7256777 35.853717 -3.5167618 0 866300 -3.5167728 -3.5167728 0.11160547 -0.25820763 -0.18718726 0.7802113 -3.5167728 0 866400 -3.5167728 -3.5167728 0.010133433 -0.030965588 0.013997973 0.047367914 -3.5167728 0 866500 -3.5167728 -3.5167728 0.00020178514 -0.0039933651 0.0016529456 0.002945775 -3.5167728 0 866538 -3.5167728 -3.5167728 -0.0004572947 -0.00075785156 -0.00034420764 -0.00026982488 -3.5167728 0 Loop time of 0.787909 on 1 procs for 348 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5167061695 -3.51677278113 -3.51677278113 Force two-norm initial, final = 0.0221222 6.99778e-08 Force max component initial, final = 0.0166811 5.57419e-08 Final line search alpha, max atom move = 1 5.57419e-08 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66764 | 0.66764 | 0.66764 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.72 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.04 Other | | 0.09052 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 866538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866538 -3.518039 -3.518039 -86.373032 74.45416 -95.600384 -237.97287 -3.518039 0 866600 -3.5181111 -3.5181111 0.92589612 1.3524466 3.2412549 -1.8160131 -3.5181111 0 866700 -3.5181113 -3.5181113 -0.10021754 0.21185568 0.077029835 -0.58953812 -3.5181113 0 866800 -3.5181113 -3.5181113 -0.024659871 -0.0077371134 -0.034836633 -0.031405867 -3.5181113 0 866900 -3.5181113 -3.5181113 -0.00094364759 -0.00056783433 -0.0013304052 -0.00093270325 -3.5181113 0 867000 -3.5181113 -3.5181113 -6.1618777e-07 -1.9114734e-06 1.3350746e-07 -7.0597411e-08 -3.5181113 0 867037 -3.5181113 -3.5181113 5.9098263e-07 3.8499638e-07 8.1772354e-07 5.7022797e-07 -3.5181113 0 Loop time of 1.61966 on 1 procs for 499 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51803901912 -3.51811132814 -3.51811132814 Force two-norm initial, final = 0.0235588 8.19113e-11 Force max component initial, final = 0.0175055 6.01434e-11 Final line search alpha, max atom move = 1 6.01434e-11 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038617 | 0.038617 | 0.038617 | 0.0 | 2.38 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.04 Other | | 0.2183 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 867037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867037 -3.5192452 -3.5192452 -76.095891 89.762634 -106.65425 -211.39606 -3.5192452 0 867100 -3.5193032 -3.5193032 2.1925337 4.3025828 1.5408371 0.73418098 -3.5193032 0 867200 -3.5193033 -3.5193033 0.019807151 0.02407782 0.025270574 0.010073059 -3.5193033 0 867296 -3.5193033 -3.5193033 6.9958846e-05 -0.00014864415 8.7499645e-05 0.00027102104 -3.5193033 0 Loop time of 0.773698 on 1 procs for 259 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51924524834 -3.51930325221 -3.51930325221 Force two-norm initial, final = 0.0219619 4.28142e-08 Force max component initial, final = 0.0155465 1.99327e-08 Final line search alpha, max atom move = 1 1.99327e-08 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67974 | 0.67974 | 0.67974 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 2.70 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.04 Other | | 0.07271 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 867296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867296 -3.5200377 -3.5200377 -48.910399 102.36089 -112.1597 -136.93239 -3.5200377 0 867300 -3.5200557 -3.5200557 44.997195 47.288735 45.86875 41.834101 -3.5200557 0 867400 -3.5200631 -3.5200631 0.57062058 0.99510911 0.24887556 0.46787708 -3.5200631 0 867500 -3.5200631 -3.5200631 0.052001064 0.10320085 -0.024220533 0.077022874 -3.5200631 0 867580 -3.5200631 -3.5200631 -0.0033236851 -0.0012829664 -0.0056285265 -0.0030595624 -3.5200631 0 Loop time of 1.14095 on 1 procs for 284 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52003770878 -3.52006314572 -3.52006314572 Force two-norm initial, final = 0.0168445 5.20151e-07 Force max component initial, final = 0.0100681 4.13869e-07 Final line search alpha, max atom move = 1 4.13869e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94282 | 0.94282 | 0.94282 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 2.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.03 Other | | 0.1739 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867580 -3.5200801 -3.5200801 0.079018279 113.73871 -107.94478 -5.5568806 -3.5200801 0 867600 -3.520082 -3.520082 -0.22947294 -0.19628209 -0.23534693 -0.25678981 -3.520082 0 867700 -3.520082 -3.520082 -0.00042460145 -0.00090435852 -0.00062613265 0.00025668683 -3.520082 0 867800 -3.520082 -3.520082 -8.0745009e-06 -1.496544e-05 2.8440747e-05 -3.769881e-05 -3.520082 0 867900 -3.520082 -3.520082 -1.0575647e-06 -5.7198319e-07 -1.9605469e-06 -6.4016396e-07 -3.520082 0 868000 -3.520082 -3.520082 -4.5394598e-08 -1.0333689e-07 -2.0059877e-08 -1.278703e-08 -3.520082 0 868038 -3.520082 -3.520082 2.9409468e-09 -1.0203271e-09 -1.7370694e-09 1.1580237e-08 -3.520082 0 Loop time of 1.51723 on 1 procs for 458 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52008009601 -3.52008197265 -3.52008197265 Force two-norm initial, final = 0.0115394 1.39167e-12 Force max component initial, final = 0.00836163 8.51342e-13 Final line search alpha, max atom move = 1 8.51342e-13 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081599 | 0.081599 | 0.081599 | 0.0 | 5.38 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.04 Other | | 0.1827 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 868038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868038 -3.5191235 -3.5191235 64.430601 114.36966 -94.329428 173.25157 -3.5191235 0 868100 -3.5191599 -3.5191599 -0.77956036 -1.1838147 -1.4085348 0.25366845 -3.5191599 0 868200 -3.5191599 -3.5191599 0.024253341 0.014640545 0.034476777 0.023642701 -3.5191599 0 868300 -3.5191599 -3.5191599 -0.00011873781 -9.5804297e-05 -0.00013873553 -0.00012167359 -3.5191599 0 868393 -3.5191599 -3.5191599 3.19296e-08 5.9170764e-07 -9.5751963e-07 4.6160079e-07 -3.5191599 0 Loop time of 1.23177 on 1 procs for 355 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51912348427 -3.51915989914 -3.51915989914 Force two-norm initial, final = 0.0193423 2.0906e-10 Force max component initial, final = 0.0127368 7.04191e-11 Final line search alpha, max atom move = 0.5 3.52096e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041055 | 0.041055 | 0.041055 | 0.0 | 3.33 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.03 Other | | 0.1306 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 868393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868393 -3.51719 -3.51719 131.55777 103.29587 -72.55824 363.93569 -3.51719 0 868400 -3.5172992 -3.5172992 -81.718963 -198.15965 -50.838598 3.8413635 -3.5172992 0 868500 -3.5173363 -3.5173363 -0.062816775 -0.074429506 -0.091559561 -0.022461258 -3.5173363 0 868600 -3.5173363 -3.5173363 -0.00032799761 -0.00033614804 -0.00024233029 -0.0004055145 -3.5173363 0 868700 -3.5173363 -3.5173363 -1.193716e-06 -6.1379078e-06 -2.6175302e-06 5.1742899e-06 -3.5173363 0 868748 -3.5173363 -3.5173363 1.4482484e-09 -4.5354717e-08 6.9737545e-08 -2.0038083e-08 -3.5173363 0 Loop time of 0.921946 on 1 procs for 355 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51718996001 -3.51733627959 -3.51733627959 Force two-norm initial, final = 0.0347732 2.50124e-11 Force max component initial, final = 0.0267597 5.69462e-12 Final line search alpha, max atom move = 0.5 2.84731e-12 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74329 | 0.74329 | 0.74329 | 0.0 | 80.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049498 | 0.049498 | 0.049498 | 0.0 | 5.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.1286 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 868748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868748 -3.5145905 -3.5145905 184.19852 81.4213 -48.707105 519.88136 -3.5145905 0 868800 -3.5148683 -3.5148683 -21.016994 -36.780302 -21.137144 -5.1335367 -3.5148683 0 868900 -3.5148697 -3.5148697 -0.086117569 0.59969726 -0.061886033 -0.79616393 -3.5148697 0 869000 -3.5148697 -3.5148697 0.14149916 0.04150227 0.13637753 0.2466177 -3.5148697 0 869100 -3.5148697 -3.5148697 -0.0057442632 0.018314847 -0.0033721069 -0.03217553 -3.5148697 0 869200 -3.5148697 -3.5148697 7.1474422e-05 9.3945973e-05 0.00029580081 -0.00017532352 -3.5148697 0 869300 -3.5148697 -3.5148697 9.4278042e-08 1.9962046e-07 1.8940028e-07 -1.0618661e-07 -3.5148697 0 869391 -3.5148697 -3.5148697 -2.9835144e-09 -6.4999046e-09 -4.7749584e-09 2.3243197e-09 -3.5148697 0 Loop time of 1.70765 on 1 procs for 643 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51459048444 -3.51486974054 -3.51486974054 Force two-norm initial, final = 0.0482058 8.36165e-13 Force max component initial, final = 0.0382392 4.78347e-13 Final line search alpha, max atom move = 1 4.78347e-13 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082452 | 0.082452 | 0.082452 | 0.0 | 4.83 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.2041 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 869391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869391 -3.5117289 -3.5117289 213.02743 54.061874 -28.789558 613.80996 -3.5117289 0 869400 -3.5120335 -3.5120335 37.550758 59.857216 50.433228 2.3618316 -3.5120335 0 869500 -3.5120981 -3.5120981 1.0032219 0.19421069 -0.6880916 3.5035468 -3.5120981 0 869600 -3.5120982 -3.5120982 0.21345548 0.066883327 0.30590258 0.26758054 -3.5120982 0 869700 -3.5120982 -3.5120982 0.0018785278 0.0051232225 0.00062612877 -0.00011376775 -3.5120982 0 869777 -3.5120982 -3.5120982 3.6548784e-07 -0.00020019056 0.00019301486 8.2721637e-06 -3.5120982 0 Loop time of 0.883153 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51172889267 -3.51209820248 -3.51209820248 Force two-norm initial, final = 0.0561837 2.81327e-08 Force max component initial, final = 0.0451697 1.47417e-08 Final line search alpha, max atom move = 0.5 7.37086e-09 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7317 | 0.7317 | 0.7317 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 4.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.1137 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 869777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869777 -3.5089082 -3.5089082 216.68108 23.642422 -14.637513 641.03834 -3.5089082 0 869800 -3.5092791 -3.5092791 -50.203115 -11.3991 -62.17728 -77.032964 -3.5092791 0 869900 -3.5093002 -3.5093002 0.058618099 -0.28311884 -0.057301873 0.51627501 -3.5093002 0 870000 -3.5093002 -3.5093002 -3.1812245e-06 0.0056428764 -0.00079176489 -0.0048606552 -3.5093002 0 870100 -3.5093002 -3.5093002 0.00025742161 0.00014354931 0.00047178566 0.00015692985 -3.5093002 0 870134 -3.5093002 -3.5093002 4.849268e-07 1.21613e-06 -3.4986081e-07 5.885112e-07 -3.5093002 0 Loop time of 0.984224 on 1 procs for 357 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50890821607 -3.50930017933 -3.50930017933 Force two-norm initial, final = 0.0582721 2.17575e-09 Force max component initial, final = 0.0472002 5.25052e-10 Final line search alpha, max atom move = 0.5 2.62526e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79474 | 0.79474 | 0.79474 | 0.0 | 80.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048944 | 0.048944 | 0.048944 | 0.0 | 4.97 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Other | | 0.14 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 870134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870134 -3.5062981 -3.5062981 206.90898 2.0107269 -5.0673492 623.78357 -3.5062981 0 870200 -3.5066616 -3.5066616 -1.3794209 -1.4291054 -1.5810851 -1.1280722 -3.5066616 0 870300 -3.5066619 -3.5066619 -0.074897079 0.097738479 -0.24617917 -0.076250552 -3.5066619 0 870400 -3.5066619 -3.5066619 -0.0037660332 -0.0027781329 -0.0069151266 -0.0016048402 -3.5066619 0 870500 -3.5066619 -3.5066619 7.4145655e-06 -7.6922114e-05 6.8730479e-05 3.0435331e-05 -3.5066619 0 870527 -3.5066619 -3.5066619 1.3397549e-06 -2.7136148e-07 6.2713149e-07 3.6634946e-06 -3.5066619 0 Loop time of 1.08415 on 1 procs for 393 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50629808053 -3.50666194094 -3.50666194094 Force two-norm initial, final = 0.0563511 6.08472e-10 Force max component initial, final = 0.0459575 2.69895e-10 Final line search alpha, max atom move = 0.5 1.34948e-10 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88787 | 0.88787 | 0.88787 | 0.0 | 81.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050482 | 0.050482 | 0.050482 | 0.0 | 4.66 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.1452 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 870527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870527 -3.5039707 -3.5039707 187.9444 -10.947129 -1.3953891 576.1757 -3.5039707 0 870600 -3.504277 -3.504277 4.1076665 -3.6554525 4.3443645 11.634087 -3.504277 0 870700 -3.5042786 -3.5042786 3.1131952 2.2744368 2.2407177 4.824431 -3.5042786 0 870800 -3.5042787 -3.5042787 0.17334811 0.011922156 0.062685516 0.44543666 -3.5042787 0 870900 -3.5042787 -3.5042787 0.02062724 0.0036093477 0.053914435 0.0043579362 -3.5042787 0 871000 -3.5042787 -3.5042787 -0.005754479 -0.0044778752 -0.0064169399 -0.0063686219 -3.5042787 0 871043 -3.5042787 -3.5042787 0.00070507553 0.0010867534 0.00034141938 0.00068705383 -3.5042787 0 Loop time of 1.21116 on 1 procs for 516 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 = -3.50397073191 -3.50427866502 -3.50427866502 Force two-norm initial, final = 0.0518178 1.00077e-07 Force max component initial, final = 0.0424756 8.01683e-08 Final line search alpha, max atom move = 1 8.01683e-08 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049229 | 0.049229 | 0.049229 | 0.0 | 4.06 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.06 Other | | 0.1518 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109106 ave 109106 max 109106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109106 Ave neighs/atom = 940.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 871043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871043 -3.5019483 -3.5019483 168.01851 -16.695368 2.3684295 518.38248 -3.5019483 0 871100 -3.5021943 -3.5021943 -8.0179144 -12.457345 10.391527 -21.987925 -3.5021943 0 871200 -3.5021947 -3.5021947 0.022726429 0.030238343 0.049209299 -0.011268355 -3.5021947 0 871262 -3.5021947 -3.5021947 -0.002535105 -0.01087096 -4.764065e-05 0.0033132852 -3.5021947 0 Loop time of 0.533027 on 1 procs for 219 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 = -3.50194826156 -3.50219469577 -3.50219469577 Force two-norm initial, final = 0.046301 9.42629e-07 Force max component initial, final = 0.0382368 8.02342e-07 Final line search alpha, max atom move = 1 8.02342e-07 Iterations, force evaluations = 219 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020321 | 0.020321 | 0.020321 | 0.0 | 3.81 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Other | | 0.06467 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 871262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871262 -3.5002348 -3.5002348 140.91496 -23.662178 3.1978449 443.2092 -3.5002348 0 871300 -3.5004153 -3.5004153 -21.738505 7.6331534 -19.100556 -53.748112 -3.5004153 0 871400 -3.5004183 -3.5004183 -0.45054148 -0.4856069 -0.58010422 -0.28591333 -3.5004183 0 871500 -3.5004183 -3.5004183 -0.012248598 -0.014744434 -0.015373755 -0.0066276054 -3.5004183 0 871600 -3.5004183 -3.5004183 -1.5069413e-05 -4.5798781e-05 3.1183025e-05 -3.0592482e-05 -3.5004183 0 871617 -3.5004183 -3.5004183 -8.2935699e-08 9.6019204e-06 -1.0682959e-05 8.3223152e-07 -3.5004183 0 Loop time of 1.10837 on 1 procs for 355 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50023483182 -3.50041828508 -3.50041828508 Force two-norm initial, final = 0.0395781 2.62117e-09 Force max component initial, final = 0.0327093 7.88737e-10 Final line search alpha, max atom move = 0.5 3.94368e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92682 | 0.92682 | 0.92682 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047597 | 0.047597 | 0.047597 | 0.0 | 4.29 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.04 Other | | 0.1333 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 871617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871617 -3.4988111 -3.4988111 115.41234 -26.245615 1.8530162 370.62962 -3.4988111 0 871700 -3.4989407 -3.4989407 3.6914953 2.6288437 4.5719557 3.8736865 -3.4989407 0 871800 -3.4989409 -3.4989409 0.2444792 -0.04971481 0.22205893 0.56109347 -3.4989409 0 871900 -3.4989409 -3.4989409 0.026584355 0.035507107 0.045951719 -0.00170576 -3.4989409 0 872000 -3.4989409 -3.4989409 0.0020147715 0.0018179212 0.0020385967 0.0021877967 -3.4989409 0 872100 -3.4989409 -3.4989409 0.00010850425 0.00019222172 1.6645871e-05 0.00011664517 -3.4989409 0 872200 -3.4989409 -3.4989409 2.2720739e-06 1.5536915e-06 2.5993595e-06 2.6631706e-06 -3.4989409 0 872270 -3.4989409 -3.4989409 7.1430385e-07 2.7929957e-07 1.1463606e-06 7.1725135e-07 -3.4989409 0 Loop time of 1.73839 on 1 procs for 653 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49881107702 -3.4989408876 -3.4989408876 Force two-norm initial, final = 0.0330381 1.11868e-10 Force max component initial, final = 0.0273655 8.46715e-11 Final line search alpha, max atom move = 1 8.46715e-11 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05912 | 0.05912 | 0.05912 | 0.0 | 3.40 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.05 Other | | 0.2179 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 872270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872270 -3.497664 -3.497664 94.314218 -21.955984 3.7876 301.11104 -3.497664 0 872300 -3.4977482 -3.4977482 5.8365562 6.3901187 12.890988 -1.7714378 -3.4977482 0 872400 -3.4977505 -3.4977505 0.16821668 0.13131546 0.68635428 -0.3130197 -3.4977505 0 872500 -3.4977505 -3.4977505 -0.0040476643 0.031773453 -0.013345884 -0.030570562 -3.4977505 0 872600 -3.4977505 -3.4977505 -0.0028064954 -0.004166188 0.00016586772 -0.0044191659 -3.4977505 0 872626 -3.4977505 -3.4977505 -1.262099e-06 6.1185533e-05 -6.1890722e-05 -3.0811081e-06 -3.4977505 0 Loop time of 0.888782 on 1 procs for 356 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49766403317 -3.49775049386 -3.49775049386 Force two-norm initial, final = 0.0267577 9.0743e-08 Force max component initial, final = 0.0222413 1.95213e-08 Final line search alpha, max atom move = 0.5 9.76066e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74528 | 0.74528 | 0.74528 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 3.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.05 Other | | 0.1096 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109010 Ave neighs/atom = 939.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 872626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872626 -3.4967803 -3.4967803 70.096594 -22.037518 2.294816 230.03248 -3.4967803 0 872700 -3.4968321 -3.4968321 3.6760347 3.0352536 4.8620342 3.1308164 -3.4968321 0 872800 -3.4968321 -3.4968321 -0.040947208 -0.080277042 -0.039634822 -0.0029297598 -3.4968321 0 872900 -3.4968321 -3.4968321 -0.00016329729 -7.6681469e-05 0.0002760026 -0.00068921299 -3.4968321 0 873000 -3.4968321 -3.4968321 8.4892156e-06 9.3109678e-06 3.0220107e-05 -1.4063428e-05 -3.4968321 0 873100 -3.4968321 -3.4968321 3.4291761e-07 6.0347127e-07 -5.3059047e-08 4.7834061e-07 -3.4968321 0 873167 -3.4968321 -3.4968321 -1.9953416e-11 9.1306462e-11 1.1381916e-09 -1.2893584e-09 -3.4968321 0 Loop time of 1.3854 on 1 procs for 541 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49678034522 -3.49683212514 -3.49683212514 Force two-norm initial, final = 0.0204767 2.08307e-13 Force max component initial, final = 0.0169968 9.52691e-14 Final line search alpha, max atom move = 1 9.52691e-14 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052618 | 0.052618 | 0.052618 | 0.0 | 3.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.1712 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108898 ave 108898 max 108898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108898 Ave neighs/atom = 938.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 873167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873167 -3.4961474 -3.4961474 50.859597 -14.660913 1.6598156 165.57989 -3.4961474 0 873200 -3.4961739 -3.4961739 -5.2319712 -6.6803196 0.61616879 -9.6317628 -3.4961739 0 873300 -3.4961745 -3.4961745 -0.094423761 -0.2335829 -0.16403227 0.11434389 -3.4961745 0 873400 -3.4961745 -3.4961745 -0.0010113498 -0.0032843678 0.0012865613 -0.001036243 -3.4961745 0 873500 -3.4961745 -3.4961745 -1.5861321e-05 -2.3186566e-06 1.1841807e-05 -5.7107114e-05 -3.4961745 0 873526 -3.4961745 -3.4961745 4.7989737e-06 -9.6282765e-07 9.7920134e-06 5.5677353e-06 -3.4961745 0 Loop time of 1.4217 on 1 procs for 359 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49614737356 -3.49617448776 -3.49617448776 Force two-norm initial, final = 0.0146835 1.19224e-09 Force max component initial, final = 0.0122376 7.23826e-10 Final line search alpha, max atom move = 1 7.23826e-10 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065258 | 0.065258 | 0.065258 | 0.0 | 4.59 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.03 Other | | 0.1647 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108826 ave 108826 max 108826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108826 Ave neighs/atom = 938.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 873526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873526 -3.4957566 -3.4957566 31.068647 -9.3281876 0.39916389 102.13496 -3.4957566 0 873600 -3.495767 -3.495767 0.095292434 -0.023869037 0.047867865 0.26187847 -3.495767 0 873700 -3.495767 -3.495767 0.003979863 0.0073110258 0.0054181427 -0.00078957941 -3.495767 0 873763 -3.495767 -3.495767 -8.2206245e-05 -6.4714677e-05 -0.00018708983 5.1857664e-06 -3.495767 0 Loop time of 0.873829 on 1 procs for 237 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 = -3.49575659654 -3.49576701002 -3.49576701002 Force two-norm initial, final = 0.00904128 3.41974e-08 Force max component initial, final = 0.00754997 1.38314e-08 Final line search alpha, max atom move = 1 1.38314e-08 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059835 | 0.059835 | 0.059835 | 0.0 | 6.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Other | | 0.06688 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 937.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 873763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873763 -3.4956026 -3.4956026 12.072594 -2.9693316 -0.16726239 39.354377 -3.4956026 0 873800 -3.4956042 -3.4956042 -0.93496113 0.41088845 0.082641736 -3.2984136 -3.4956042 0 873900 -3.4956042 -3.4956042 0.084044112 0.052996929 0.061250259 0.13788515 -3.4956042 0 874000 -3.4956042 -3.4956042 -0.022734084 -0.02742712 -0.022648304 -0.018126829 -3.4956042 0 874100 -3.4956042 -3.4956042 0.00014081963 0.0001925636 0.00025299133 -2.3096023e-05 -3.4956042 0 874107 -3.4956042 -3.4956042 7.4858551e-05 -3.2324516e-05 -2.176692e-05 0.00027866709 -3.4956042 0 Loop time of 1.29922 on 1 procs for 344 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 = -3.49560256368 -3.49560420449 -3.49560420449 Force two-norm initial, final = 0.00350878 2.46486e-08 Force max component initial, final = 0.00290948 2.0602e-08 Final line search alpha, max atom move = 1 2.0602e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036648 | 0.036648 | 0.036648 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.03 Other | | 0.1376 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108706 ave 108706 max 108706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108706 Ave neighs/atom = 937.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 874107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874107 -3.4956834 -3.4956834 -4.3897586 3.8814236 -0.044541095 -17.006158 -3.4956834 0 874200 -3.4956838 -3.4956838 0.05583747 0.1011971 0.03124854 0.035066772 -3.4956838 0 874300 -3.4956838 -3.4956838 -9.602623e-05 -0.0008882026 0.00022484143 0.00037528248 -3.4956838 0 874400 -3.4956838 -3.4956838 -0.00030735042 4.4370871e-05 -0.00044804542 -0.0005183767 -3.4956838 0 874500 -3.4956838 -3.4956838 1.1601414e-05 -2.8622252e-05 5.4889169e-05 8.5373252e-06 -3.4956838 0 874600 -3.4956838 -3.4956838 1.0980584e-06 3.3776791e-07 1.3481525e-06 1.6082549e-06 -3.4956838 0 874700 -3.4956838 -3.4956838 -1.8115032e-08 -1.7834942e-08 -3.2672553e-08 -3.8376011e-09 -3.4956838 0 874792 -3.4956838 -3.4956838 7.3903295e-10 9.4257391e-10 4.9349489e-10 7.8103004e-10 -3.4956838 0 Loop time of 1.76886 on 1 procs for 685 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 = -3.49568341703 -3.49568376464 -3.49568376464 Force two-norm initial, final = 0.00157738 1.15416e-13 Force max component initial, final = 0.00125733 6.96864e-14 Final line search alpha, max atom move = 1 6.96864e-14 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.484 | 1.484 | 1.484 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070748 | 0.070748 | 0.070748 | 0.0 | 4.00 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.04 Other | | 0.2132 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108778 ave 108778 max 108778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108778 Ave neighs/atom = 937.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 874792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874792 -3.4959991 -3.4959991 -23.854952 5.9095362 -0.03600115 -77.438391 -3.4959991 0 874800 -3.4960042 -3.4960042 -15.962299 -18.644333 -12.500769 -16.741795 -3.4960042 0 874900 -3.4960054 -3.4960054 -0.1756677 -0.25206 -0.016619157 -0.25832393 -3.4960054 0 875000 -3.4960054 -3.4960054 -0.0056088377 -0.0072839394 -0.0034676316 -0.0060749421 -3.4960054 0 875030 -3.4960054 -3.4960054 -0.0031282466 -0.0038556874 -0.003266347 -0.0022627055 -3.4960054 0 Loop time of 0.86974 on 1 procs for 238 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49599910943 -3.49600541793 -3.49600541793 Force two-norm initial, final = 0.00684221 4.31782e-07 Force max component initial, final = 0.0057252 2.85032e-07 Final line search alpha, max atom move = 1 2.85032e-07 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70575 | 0.70575 | 0.70575 | 0.0 | 81.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 3.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Other | | 0.1347 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108754 ave 108754 max 108754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108754 Ave neighs/atom = 937.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 875030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875030 -3.4965539 -3.4965539 -41.52728 11.586487 -1.730617 -134.43771 -3.4965539 0 875100 -3.4965733 -3.4965733 0.12700401 0.28960579 0.15052966 -0.05912343 -3.4965733 0 875200 -3.4965734 -3.4965734 -0.0090997347 -0.0097876866 -0.011235126 -0.0062763918 -3.4965734 0 875300 -3.4965734 -3.4965734 0.00076559953 0.0006615976 0.00073276223 0.00090243875 -3.4965734 0 875385 -3.4965734 -3.4965734 -9.066428e-07 -5.0252522e-07 -2.9914749e-06 7.7407173e-07 -3.4965734 0 Loop time of 0.675372 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49655394618 -3.49657335089 -3.49657335089 Force two-norm initial, final = 0.0118946 2.51116e-09 Force max component initial, final = 0.00993836 8.02506e-10 Final line search alpha, max atom move = 0.5 4.01253e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56454 | 0.56454 | 0.56454 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 4.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.05 Other | | 0.08185 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 875385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875385 -3.497357 -3.497357 -59.130875 15.788311 -2.6461247 -190.53481 -3.497357 0 875400 -3.4973934 -3.4973934 7.5115994 -2.3136707 10.320037 14.528432 -3.4973934 0 875500 -3.4973967 -3.4973967 -1.2217275 -1.3939341 -1.1602103 -1.111038 -3.4973967 0 875600 -3.4973967 -3.4973967 -0.014965948 0.0091051773 -0.0060009559 -0.048002064 -3.4973967 0 875700 -3.4973967 -3.4973967 8.2050937e-05 0.00065914606 -0.00033996273 -7.3030518e-05 -3.4973967 0 875800 -3.4973967 -3.4973967 4.6819612e-05 8.0436083e-05 7.5107544e-05 -1.5084791e-05 -3.4973967 0 875900 -3.4973967 -3.4973967 2.4751439e-06 4.7506927e-06 -1.5892306e-06 4.2639698e-06 -3.4973967 0 876000 -3.4973967 -3.4973967 1.0757038e-07 8.2175046e-08 -5.0358965e-09 2.4557199e-07 -3.4973967 0 876026 -3.4973967 -3.4973967 1.2396173e-08 6.1760464e-09 3.1717007e-08 -7.0453468e-10 -3.4973967 0 Loop time of 1.46798 on 1 procs for 641 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 = -3.49735695281 -3.49739673633 -3.49739673633 Force two-norm initial, final = 0.0168726 2.56918e-12 Force max component initial, final = 0.0140831 2.34381e-12 Final line search alpha, max atom move = 1 2.34381e-12 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06241 | 0.06241 | 0.06241 | 0.0 | 4.25 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.1548 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108882 ave 108882 max 108882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108882 Ave neighs/atom = 938.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 876026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876026 -3.4984208 -3.4984208 -75.650199 19.478097 -2.2664391 -244.16225 -3.4984208 0 876100 -3.4984881 -3.4984881 -0.17447276 -1.3336508 -3.3747313 4.1849638 -3.4984881 0 876200 -3.4984881 -3.4984881 -0.010449655 0.05670686 -0.057325823 -0.030730004 -3.4984881 0 876300 -3.4984881 -3.4984881 -0.00020382585 -0.00066174875 0.0004215895 -0.0003713183 -3.4984881 0 876392 -3.4984881 -3.4984881 -1.5252508e-07 -1.3575069e-05 1.0199572e-05 2.9179222e-06 -3.4984881 0 Loop time of 0.836659 on 1 procs for 366 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 = -3.49842084222 -3.49848814205 -3.49848814205 Force two-norm initial, final = 0.0216881 1.71867e-09 Force max component initial, final = 0.0180426 1.00281e-09 Final line search alpha, max atom move = 1 1.00281e-09 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69886 | 0.69886 | 0.69886 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04108 | 0.04108 | 0.04108 | 0.0 | 4.91 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.09625 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109042 ave 109042 max 109042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109042 Ave neighs/atom = 940.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 876392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876392 -3.4997578 -3.4997578 -94.899041 19.23193 -3.66498 -300.26407 -3.4997578 0 876400 -3.4998424 -3.4998424 -17.023635 -27.617278 0.85778901 -24.311418 -3.4998424 0 876500 -3.4998609 -3.4998609 -0.81003084 -1.6923187 -0.40600649 -0.33176729 -3.4998609 0 876600 -3.4998609 -3.4998609 0.023299664 0.014027267 0.037901035 0.017970689 -3.4998609 0 876700 -3.4998609 -3.4998609 -0.00021031455 -0.00017036052 7.0342289e-05 -0.00053092543 -3.4998609 0 876757 -3.4998609 -3.4998609 7.6354732e-07 7.7489615e-07 7.9848193e-07 7.1726389e-07 -3.4998609 0 Loop time of 0.850694 on 1 procs for 365 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49975779045 -3.49986091626 -3.49986091626 Force two-norm initial, final = 0.0266525 1.04311e-09 Force max component initial, final = 0.0221816 2.2878e-10 Final line search alpha, max atom move = 0.5 1.1439e-10 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70076 | 0.70076 | 0.70076 | 0.0 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030029 | 0.030029 | 0.030029 | 0.0 | 3.53 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.05 Other | | 0.1194 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 876757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876757 -3.5013822 -3.5013822 -112.99285 19.258494 -4.6632572 -353.57379 -3.5013822 0 876800 -3.5015258 -3.5015258 3.7908097 16.533543 -4.5506871 -0.61042645 -3.5015258 0 876900 -3.5015283 -3.5015283 -0.02925116 -0.046693381 0.010138829 -0.051198929 -3.5015283 0 877000 -3.5015283 -3.5015283 -0.00065621886 0.00090185054 -0.0030084075 0.00013790037 -3.5015283 0 877100 -3.5015283 -3.5015283 -5.1225764e-07 -2.2958792e-06 -3.4574445e-07 1.1048507e-06 -3.5015283 0 877112 -3.5015283 -3.5015283 -1.5710929e-08 7.2941934e-08 -6.0972495e-08 -5.9102225e-08 -3.5015283 0 Loop time of 0.787805 on 1 procs for 355 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50138218482 -3.50152826853 -3.50152826853 Force two-norm initial, final = 0.0314389 1.00411e-10 Force max component initial, final = 0.02611 1.70178e-11 Final line search alpha, max atom move = 0.5 8.50889e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65754 | 0.65754 | 0.65754 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 4.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.05 Other | | 0.09375 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109002 ave 109002 max 109002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109002 Ave neighs/atom = 939.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 877112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877112 -3.5033048 -3.5033048 -129.63248 16.693714 -2.3815936 -403.20955 -3.5033048 0 877200 -3.5034995 -3.5034995 0.014811619 -0.68297877 0.67701443 0.0503992 -3.5034995 0 877300 -3.5034995 -3.5034995 0.02579573 0.023570011 0.035073635 0.018743544 -3.5034995 0 877400 -3.5034995 -3.5034995 -0.002397197 -0.00087500307 -0.002430979 -0.0038856091 -3.5034995 0 877468 -3.5034995 -3.5034995 3.3064404e-06 2.9415366e-06 7.2080877e-06 -2.3030304e-07 -3.5034995 0 Loop time of 1.26403 on 1 procs for 356 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50330475638 -3.50349951505 -3.50349951505 Force two-norm initial, final = 0.0359546 8.95123e-09 Force max component initial, final = 0.0297622 2.32154e-09 Final line search alpha, max atom move = 0.5 1.16077e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050057 | 0.050057 | 0.050057 | 0.0 | 3.96 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.03 Other | | 0.1759 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 877468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877468 -3.5055275 -3.5055275 -147.24554 10.508599 -0.060253571 -452.18495 -3.5055275 0 877500 -3.5057661 -3.5057661 -23.393069 -50.441053 -89.350584 69.612429 -3.5057661 0 877600 -3.5057753 -3.5057753 -0.11981438 -0.56782407 -0.64575358 0.8541345 -3.5057753 0 877700 -3.5057753 -3.5057753 -0.051629293 -0.11040752 -0.10842042 0.063940063 -3.5057753 0 877800 -3.5057753 -3.5057753 -0.0076982726 -0.0099358613 -0.0092569492 -0.0039020074 -3.5057753 0 877823 -3.5057753 -3.5057753 -9.1341077e-06 0.00043622084 -0.00036432442 -9.9298739e-05 -3.5057753 0 Loop time of 1.49307 on 1 procs for 355 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50552753129 -3.50577525996 -3.50577525996 Force two-norm initial, final = 0.0403422 1.96992e-07 Force max component initial, final = 0.0333605 4.1895e-08 Final line search alpha, max atom move = 0.5 2.09475e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 79.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065009 | 0.065009 | 0.065009 | 0.0 | 4.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Other | | 0.2475 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 940.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 877823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877823 -3.5080301 -3.5080301 -160.26097 1.2318907 2.4498921 -484.46468 -3.5080301 0 877900 -3.5083242 -3.5083242 -2.0868282 1.2468365 -4.6330703 -2.8742507 -3.5083242 0 878000 -3.5083252 -3.5083252 -0.4324446 -1.0364419 -0.47035229 0.20946037 -3.5083252 0 878100 -3.5083252 -3.5083252 0.060572125 0.18089841 0.054114717 -0.053296756 -3.5083252 0 878179 -3.5083252 -3.5083252 -0.00014286246 0.00018402768 -0.00058057455 -3.2040524e-05 -3.5083252 0 Loop time of 1.32603 on 1 procs for 356 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5080300843 -3.50832517394 -3.50832517394 Force two-norm initial, final = 0.0435043 5.78218e-07 Force max component initial, final = 0.0357221 1.17567e-07 Final line search alpha, max atom move = 0.5 5.87837e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058899 | 0.058899 | 0.058899 | 0.0 | 4.44 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Other | | 0.1564 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 878179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878179 -3.5107469 -3.5107469 -170.57639 -12.973799 8.7141255 -507.46948 -3.5107469 0 878200 -3.5110583 -3.5110583 42.907103 49.955781 6.7692716 71.996257 -3.5110583 0 878300 -3.5110753 -3.5110753 0.85068681 0.46974974 0.59535395 1.4869567 -3.5110753 0 878400 -3.5110754 -3.5110754 0.014532989 0.092473982 0.025777634 -0.07465265 -3.5110754 0 878500 -3.5110754 -3.5110754 -0.0080332986 -0.0072739128 -0.0093330128 -0.0074929702 -3.5110754 0 878534 -3.5110754 -3.5110754 5.1571972e-06 0.00025769143 -0.00037510249 0.00013288264 -3.5110754 0 Loop time of 1.13627 on 1 procs for 355 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51074686013 -3.51107535554 -3.51107535554 Force two-norm initial, final = 0.0457168 1.77036e-07 Force max component initial, final = 0.037396 3.45502e-08 Final line search alpha, max atom move = 0.5 1.72751e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89132 | 0.89132 | 0.89132 | 0.0 | 78.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046447 | 0.046447 | 0.046447 | 0.0 | 4.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.04 Other | | 0.198 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 878534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878534 -3.5135472 -3.5135472 -170.69664 -33.050618 18.9394 -497.97871 -3.5135472 0 878600 -3.5138729 -3.5138729 2.0374114 -0.44045154 4.3811177 2.1715682 -3.5138729 0 878700 -3.5138735 -3.5138735 0.85844382 0.55536283 2.647536 -0.62756741 -3.5138735 0 878800 -3.5138735 -3.5138735 0.019031465 0.012039938 0.02803598 0.017018477 -3.5138735 0 878900 -3.5138735 -3.5138735 -5.0089758e-05 -0.00026098146 -0.00028166839 0.00039238058 -3.5138735 0 879000 -3.5138735 -3.5138735 5.6785538e-06 5.5409465e-05 -2.4092237e-05 -1.4281567e-05 -3.5138735 0 879100 -3.5138735 -3.5138735 -4.8025654e-06 -1.3498245e-06 -2.6939476e-07 -1.2788477e-05 -3.5138735 0 879200 -3.5138735 -3.5138735 -1.3062536e-07 -2.0912664e-07 -4.7552885e-08 -1.3519655e-07 -3.5138735 0 879256 -3.5138735 -3.5138735 -4.9823859e-10 -5.2835901e-10 1.8722139e-09 -2.8385706e-09 -3.5138735 0 Loop time of 2.29406 on 1 procs for 722 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51354718564 -3.5138735202 -3.5138735202 Force two-norm initial, final = 0.0452801 3.77677e-12 Force max component initial, final = 0.0366742 1.11211e-12 Final line search alpha, max atom move = 0.5 5.56054e-13 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9183 | 1.9183 | 1.9183 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080134 | 0.080134 | 0.080134 | 0.0 | 3.49 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.013074 | 0.013074 | 0.013074 | 0.0 | 0.57 Other | | 0.2824 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 879256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879256 -3.5161981 -3.5161981 -161.00565 -56.504534 31.827538 -458.33996 -3.5161981 0 879300 -3.5164668 -3.5164668 10.558766 18.578376 29.331037 -16.233114 -3.5164668 0 879400 -3.5164736 -3.5164736 -1.3041112 -1.1814842 -3.4995913 0.76874188 -3.5164736 0 879500 -3.5164737 -3.5164737 0.047042395 -0.0030263361 0.30329532 -0.1591418 -3.5164737 0 879600 -3.5164737 -3.5164737 0.018409836 0.015716061 0.0075618961 0.03195155 -3.5164737 0 879698 -3.5164737 -3.5164737 0.00039691616 2.0471052e-05 0.00076609445 0.00040418298 -3.5164737 0 Loop time of 0.829719 on 1 procs for 442 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 = -3.51619811959 -3.51647368955 -3.51647368955 Force two-norm initial, final = 0.0419646 6.90635e-08 Force max component initial, final = 0.0337353 5.63559e-08 Final line search alpha, max atom move = 1 5.63559e-08 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69724 | 0.69724 | 0.69724 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 4.17 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.06 Other | | 0.09728 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 879698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879698 -3.5183765 -3.5183765 -129.49922 -80.573098 53.488985 -361.41353 -3.5183765 0 879700 -3.5184101 -3.5184101 -216.73297 -274.32571 -449.9506 74.077391 -3.5184101 0 879800 -3.5185488 -3.5185488 0.29884192 0.4440705 -0.20764796 0.66010323 -3.5185488 0 879900 -3.5185488 -3.5185488 -0.018144393 -0.020123202 0.024145735 -0.058455711 -3.5185488 0 880000 -3.5185488 -3.5185488 -0.00047210308 -0.0049423237 0.002351131 0.0011748834 -3.5185488 0 880055 -3.5185488 -3.5185488 -1.5795772e-05 -1.3412475e-05 -1.8983256e-05 -1.4991584e-05 -3.5185488 0 Loop time of 0.988731 on 1 procs for 357 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51837650382 -3.51854884947 -3.51854884947 Force two-norm initial, final = 0.0338769 3.38093e-08 Force max component initial, final = 0.0265873 8.27822e-09 Final line search alpha, max atom move = 0.5 4.13911e-09 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82498 | 0.82498 | 0.82498 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028534 | 0.028534 | 0.028534 | 0.0 | 2.89 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.04 Other | | 0.1347 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 880055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880055 -3.5197335 -3.5197335 -83.722015 -104.6493 78.267761 -224.7845 -3.5197335 0 880100 -3.5197969 -3.5197969 -5.5261828 6.3948769 -5.6301516 -17.343274 -3.5197969 0 880200 -3.5197972 -3.5197972 0.038623946 0.12496087 0.087593992 -0.096683026 -3.5197972 0 880300 -3.5197972 -3.5197972 0.0049717656 0.0012708269 0.018418874 -0.0047744038 -3.5197972 0 880398 -3.5197972 -3.5197972 -9.0403125e-06 -5.5922928e-05 -5.4146947e-05 8.2948937e-05 -3.5197972 0 Loop time of 0.865932 on 1 procs for 343 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 = -3.51973347688 -3.51979720402 -3.51979720402 Force two-norm initial, final = 0.022654 1.0044e-08 Force max component initial, final = 0.0165297 6.10009e-09 Final line search alpha, max atom move = 1 6.10009e-09 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75019 | 0.75019 | 0.75019 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029224 | 0.029224 | 0.029224 | 0.0 | 3.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.04 Other | | 0.08604 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 880398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880398 -3.5200894 -3.5200894 -19.210712 -113.47819 105.54575 -49.699702 -3.5200894 0 880400 -3.5200916 -3.5200916 -16.789432 -6.6394034 -31.496866 -12.232026 -3.5200916 0 880500 -3.5200943 -3.5200943 -0.30305243 -0.18716307 -0.107144 -0.61485022 -3.5200943 0 880600 -3.5200943 -3.5200943 -0.0020834378 0.0015308467 0.0014364041 -0.0092175643 -3.5200943 0 880700 -3.5200943 -3.5200943 -0.00011293726 0.00023792009 0.00035782998 -0.00093456185 -3.5200943 0 880754 -3.5200943 -3.5200943 -4.1304498e-08 1.4781153e-06 -1.4942673e-06 -1.0776144e-07 -3.5200943 0 Loop time of 0.823124 on 1 procs for 356 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.520089366 -3.52009429799 -3.52009429799 Force two-norm initial, final = 0.0122997 4.91955e-09 Force max component initial, final = 0.00834271 1.05587e-09 Final line search alpha, max atom move = 0.5 5.27936e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69602 | 0.69602 | 0.69602 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031617 | 0.031617 | 0.031617 | 0.0 | 3.84 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.05 Other | | 0.0949 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 880754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880754 -3.5195494 -3.5195494 36.766006 -112.08635 118.97534 103.40903 -3.5195494 0 880800 -3.5195638 -3.5195638 -0.86481477 -1.3972673 -0.81821504 -0.37896195 -3.5195638 0 880900 -3.5195638 -3.5195638 -0.0018160261 -0.0016059417 -0.0033491157 -0.00049302078 -3.5195638 0 881000 -3.5195638 -3.5195638 9.6310324e-07 -4.6988014e-06 3.1818108e-06 4.4063003e-06 -3.5195638 0 881100 -3.5195638 -3.5195638 -3.490846e-08 2.0672307e-08 -1.7043946e-07 4.5041771e-08 -3.5195638 0 881200 -3.5195638 -3.5195638 9.3906421e-10 5.0723489e-10 2.2057443e-09 1.042135e-10 -3.5195638 0 881254 -3.5195638 -3.5195638 -9.1933589e-10 -2.049553e-09 -6.685849e-11 -6.4159621e-10 -3.5195638 0 Loop time of 1.23668 on 1 procs for 500 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51954939382 -3.51956380003 -3.51956380003 Force two-norm initial, final = 0.0153194 1.83047e-13 Force max component initial, final = 0.00874638 1.50723e-13 Final line search alpha, max atom move = 1 1.50723e-13 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062672 | 0.062672 | 0.062672 | 0.0 | 5.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.1645 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 881254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881254 -3.5204982 -3.5204982 -67.027696 -13.290752 -11.450843 -176.34149 -3.5204982 0 881300 -3.5205365 -3.5205365 2.1399262 0.78339844 2.1532716 3.4831085 -3.5205365 0 881400 -3.5205365 -3.5205365 0.35283747 0.52065521 0.21987017 0.31798702 -3.5205365 0 881500 -3.5205365 -3.5205365 0.0018204084 -0.010406188 0.0043301456 0.011537267 -3.5205365 0 881509 -3.5205365 -3.5205365 -0.0016690512 -0.0018853439 0.011562637 -0.014684446 -3.5205365 0 Loop time of 0.675653 on 1 procs for 255 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 = -3.52049817574 -3.52053653421 -3.52053653421 Force two-norm initial, final = 0.0161575 1.4304e-06 Force max component initial, final = 0.0129649 1.07967e-06 Final line search alpha, max atom move = 1 1.07967e-06 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53795 | 0.53795 | 0.53795 | 0.0 | 79.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036397 | 0.036397 | 0.036397 | 0.0 | 5.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.04 Other | | 0.1009 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 881509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881509 -3.5195719 -3.5195719 67.334639 -109.85048 132.57963 179.27477 -3.5195719 0 881600 -3.5196103 -3.5196103 -0.63999877 -0.63760738 -0.58713991 -0.69524901 -3.5196103 0 881700 -3.5196104 -3.5196104 -0.030252662 -0.038783775 -0.058962803 0.0069885914 -3.5196104 0 881800 -3.5196104 -3.5196104 -0.00031747202 9.8923117e-05 -0.00017277655 -0.00087856262 -3.5196104 0 881802 -3.5196104 -3.5196104 -0.00046415022 -0.0037892946 3.4521551e-05 0.0023623224 -3.5196104 0 Loop time of 0.90571 on 1 procs for 293 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51957191535 -3.51961035264 -3.51961035264 Force two-norm initial, final = 0.0207589 3.37271e-07 Force max component initial, final = 0.0131781 2.78659e-07 Final line search alpha, max atom move = 1 2.78659e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72812 | 0.72812 | 0.72812 | 0.0 | 80.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047999 | 0.047999 | 0.047999 | 0.0 | 5.30 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.04 Other | | 0.1292 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 881802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881802 -3.518321 -3.518321 88.75409 -93.685105 121.06406 238.88332 -3.518321 0 881900 -3.5183862 -3.5183862 0.046647342 -0.26678348 0.19234784 0.21437766 -3.5183862 0 882000 -3.5183862 -3.5183862 0.0043630217 0.0027565547 0.0070199921 0.0033125182 -3.5183862 0 882048 -3.5183862 -3.5183862 9.5008222e-05 1.6104255e-05 0.00014657162 0.0001223488 -3.5183862 0 Loop time of 0.540294 on 1 procs for 246 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 = -3.5183209967 -3.51838619995 -3.51838619995 Force two-norm initial, final = 0.024653 1.48327e-08 Force max component initial, final = 0.0175628 1.07771e-08 Final line search alpha, max atom move = 1 1.07771e-08 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45734 | 0.45734 | 0.45734 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 3.83 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.06 Other | | 0.0619 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 882048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882048 -3.5170469 -3.5170469 93.095054 -78.339482 106.61726 251.00738 -3.5170469 0 882100 -3.5171167 -3.5171167 1.2991543 -0.098610433 1.9824451 2.0136282 -3.5171167 0 882200 -3.5171167 -3.5171167 -0.1381669 -0.32963552 -0.096667478 0.011802303 -3.5171167 0 882300 -3.5171167 -3.5171167 -0.00024826365 -0.0026149241 0.0053313017 -0.0034611686 -3.5171167 0 882400 -3.5171167 -3.5171167 -0.00010557514 -0.0009075246 0.0002886668 0.00030213239 -3.5171167 0 882500 -3.5171167 -3.5171167 -2.3617761e-05 -3.0984167e-05 -4.6496715e-05 6.6275997e-06 -3.5171167 0 882600 -3.5171167 -3.5171167 -7.1754465e-07 -1.4901527e-06 8.9508731e-07 -1.5575686e-06 -3.5171167 0 882611 -3.5171167 -3.5171167 4.4418322e-07 1.7537954e-06 7.0827016e-07 -1.1295159e-06 -3.5171167 0 Loop time of 1.49384 on 1 procs for 563 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51704694273 -3.51711670809 -3.51711670809 Force two-norm initial, final = 0.0249535 2.032e-10 Force max component initial, final = 0.0184585 1.2902e-10 Final line search alpha, max atom move = 1 1.2902e-10 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07919 | 0.07919 | 0.07919 | 0.0 | 5.30 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.04 Other | | 0.1891 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 882611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882611 -3.51591 -3.51591 84.873525 -61.01963 88.594644 227.04556 -3.51591 0 882700 -3.5159672 -3.5159672 -0.2942424 -0.46979232 -0.15286291 -0.26007196 -3.5159672 0 882800 -3.5159672 -3.5159672 -0.0034697697 -0.0059691761 0.0036608069 -0.0081009399 -3.5159672 0 882900 -3.5159672 -3.5159672 -0.00010502698 -0.00026391445 0.00033054723 -0.00038171373 -3.5159672 0 883000 -3.5159672 -3.5159672 5.2622366e-06 1.6739066e-05 2.6548642e-06 -3.6072204e-06 -3.5159672 0 883077 -3.5159672 -3.5159672 -3.228418e-07 -4.143725e-07 1.7634412e-08 -5.7178732e-07 -3.5159672 0 Loop time of 1.14518 on 1 procs for 466 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 = -3.51591004507 -3.51596724052 -3.51596724052 Force two-norm initial, final = 0.0222388 5.26942e-11 Force max component initial, final = 0.0167005 4.20566e-11 Final line search alpha, max atom move = 1 4.20566e-11 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96615 | 0.96615 | 0.96615 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039937 | 0.039937 | 0.039937 | 0.0 | 3.49 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.1384 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 883077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883077 -3.5149992 -3.5149992 67.148995 -46.213505 65.303722 182.35677 -3.5149992 0 883100 -3.5150349 -3.5150349 11.541604 -3.1465195 19.026548 18.744785 -3.5150349 0 883200 -3.5150365 -3.5150365 0.26460324 0.31576489 0.72516423 -0.24711939 -3.5150365 0 883300 -3.5150365 -3.5150365 0.063034558 0.13588989 0.0080915254 0.045122255 -3.5150365 0 883400 -3.5150365 -3.5150365 0.0064003659 0.010444709 -0.0067184308 0.015474819 -3.5150365 0 883434 -3.5150365 -3.5150365 -4.9633305e-05 1.5922776e-05 -0.00013812506 -2.6697628e-05 -3.5150365 0 Loop time of 1.3119 on 1 procs for 357 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51499917214 -3.51503649226 -3.51503649226 Force two-norm initial, final = 0.0177114 1.06553e-07 Force max component initial, final = 0.0134165 1.67631e-08 Final line search alpha, max atom move = 0.5 8.38154e-09 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047011 | 0.047011 | 0.047011 | 0.0 | 3.58 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.03 Other | | 0.1556 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 883434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883434 -3.5143591 -3.5143591 47.36261 -30.169718 43.150815 129.10673 -3.5143591 0 883500 -3.5143779 -3.5143779 0.51679724 0.6258628 0.74192988 0.18259903 -3.5143779 0 883600 -3.5143779 -3.5143779 -0.0018192079 0.00081006832 -9.1790327e-05 -0.0061759017 -3.5143779 0 883700 -3.5143779 -3.5143779 -3.7401378e-05 3.49235e-05 2.1149429e-05 -0.00016827706 -3.5143779 0 883800 -3.5143779 -3.5143779 -2.3321628e-06 3.3140841e-06 -3.1086299e-06 -7.2019427e-06 -3.5143779 0 883900 -3.5143779 -3.5143779 -4.5718342e-07 1.9365829e-07 -7.6380976e-07 -8.0139878e-07 -3.5143779 0 884000 -3.5143779 -3.5143779 -2.2812392e-08 -3.2766817e-08 -1.3584684e-08 -2.2085676e-08 -3.5143779 0 884089 -3.5143779 -3.5143779 -2.1894524e-09 -2.6930053e-09 -3.7499026e-10 -3.5003616e-09 -3.5143779 0 Loop time of 2.48793 on 1 procs for 655 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51435913736 -3.51437790237 -3.51437790237 Force two-norm initial, final = 0.0124171 3.52137e-13 Force max component initial, final = 0.00950049 2.57574e-13 Final line search alpha, max atom move = 1 2.57574e-13 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0741 | 2.0741 | 2.0741 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 4.22 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.03 Other | | 0.3078 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 884089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884089 -3.5140144 -3.5140144 26.865151 -16.414605 25.065466 71.944592 -3.5140144 0 884100 -3.5140195 -3.5140195 3.5590851 5.1919872 2.7405354 2.7447328 -3.5140195 0 884200 -3.5140201 -3.5140201 -0.03564132 -0.024607422 -0.060039351 -0.022277186 -3.5140201 0 884300 -3.5140201 -3.5140201 8.170661e-06 -8.1152768e-07 2.1062319e-06 2.3217279e-05 -3.5140201 0 884400 -3.5140201 -3.5140201 9.4006458e-08 1.8217218e-08 2.6156501e-07 2.2371455e-09 -3.5140201 0 884449 -3.5140201 -3.5140201 2.8698742e-09 4.0803543e-09 2.3139991e-09 2.2152692e-09 -3.5140201 0 Loop time of 0.690454 on 1 procs for 360 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51401441248 -3.51402013981 -3.51402013981 Force two-norm initial, final = 0.0068833 4.28782e-13 Force max component initial, final = 0.00529485 3.00329e-13 Final line search alpha, max atom move = 1 3.00329e-13 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5777 | 0.5777 | 0.5777 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028724 | 0.028724 | 0.028724 | 0.0 | 4.16 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.06 Other | | 0.08351 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 884449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884449 -3.5139731 -3.5139731 3.5919601 -2.242106 3.2649909 9.7529953 -3.5139731 0 884500 -3.5139732 -3.5139732 -0.0068734052 0.0033715238 -0.029099879 0.0051081393 -3.5139732 0 884600 -3.5139732 -3.5139732 0.00031544361 -0.0003446097 0.00027342506 0.0010175155 -3.5139732 0 884700 -3.5139732 -3.5139732 -1.2174673e-07 2.2880362e-06 -1.2416289e-06 -1.4116475e-06 -3.5139732 0 884800 -3.5139732 -3.5139732 4.0613981e-09 7.8323896e-09 9.0658243e-09 -4.7140196e-09 -3.5139732 0 884837 -3.5139732 -3.5139732 1.635746e-09 -6.7823312e-10 3.9373875e-09 1.6480836e-09 -3.5139732 0 Loop time of 0.931108 on 1 procs for 388 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 = -3.51397308688 -3.51397320217 -3.51397320217 Force two-norm initial, final = 0.000947369 3.91358e-13 Force max component initial, final = 0.00071784 2.89802e-13 Final line search alpha, max atom move = 1 2.89802e-13 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76723 | 0.76723 | 0.76723 | 0.0 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039753 | 0.039753 | 0.039753 | 0.0 | 4.27 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.1235 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 884837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884837 -3.5142348 -3.5142348 -20.029231 8.5461731 -17.154095 -51.479772 -3.5142348 0 884900 -3.5142377 -3.5142377 0.26120256 0.92484294 -0.084280361 -0.056954904 -3.5142377 0 885000 -3.5142377 -3.5142377 0.0017392768 0.0093392323 -0.0058382152 0.0017168134 -3.5142377 0 885100 -3.5142377 -3.5142377 5.1770435e-06 1.452591e-05 -1.8574022e-05 1.9579242e-05 -3.5142377 0 885200 -3.5142377 -3.5142377 -3.3724443e-07 -2.3701537e-07 -2.845489e-07 -4.9016904e-07 -3.5142377 0 885289 -3.5142377 -3.5142377 1.6792953e-09 2.2192908e-09 2.5793578e-09 2.3923728e-10 -3.5142377 0 Loop time of 1.11738 on 1 procs for 452 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5142348037 -3.51423772884 -3.51423772884 Force two-norm initial, final = 0.0048377 2.95585e-13 Force max component initial, final = 0.00378905 1.89838e-13 Final line search alpha, max atom move = 1 1.89838e-13 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91681 | 0.91681 | 0.91681 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039404 | 0.039404 | 0.039404 | 0.0 | 3.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.1605 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 885289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885289 -3.5147941 -3.5147941 -37.907464 26.79416 -35.224207 -105.29234 -3.5147941 0 885300 -3.5148056 -3.5148056 -4.6975853 0.6621519 -17.411438 2.6565303 -3.5148056 0 885400 -3.5148073 -3.5148073 0.20194542 -0.25366566 0.27295764 0.58654427 -3.5148073 0 885500 -3.5148073 -3.5148073 0.0018064723 -0.0024784135 0.012445285 -0.0045474547 -3.5148073 0 885600 -3.5148073 -3.5148073 0.00011163233 6.1467193e-05 -0.00030520777 0.00057863757 -3.5148073 0 885693 -3.5148073 -3.5148073 2.8391682e-07 -1.157904e-06 2.3860348e-06 -3.7638032e-07 -3.5148073 0 Loop time of 1.43128 on 1 procs for 404 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51479412045 -3.51480729232 -3.51480729232 Force two-norm initial, final = 0.0101328 3.70366e-10 Force max component initial, final = 0.00774936 1.75592e-10 Final line search alpha, max atom move = 0.5 8.77959e-11 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1454 | 1.1454 | 1.1454 | 0.0 | 80.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088379 | 0.088379 | 0.088379 | 0.0 | 6.17 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.03 Other | | 0.1969 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 885693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885693 -3.5156318 -3.5156318 -57.582102 38.675771 -54.631981 -156.7901 -3.5156318 0 885700 -3.515656 -3.515656 37.394281 42.96014 55.472077 13.750627 -3.515656 0 885800 -3.5156613 -3.5156613 -0.49256622 -0.13742946 -0.74447673 -0.59579247 -3.5156613 0 885900 -3.5156613 -3.5156613 -0.0069332242 -0.0092925077 -0.015598695 0.00409153 -3.5156613 0 886000 -3.5156613 -3.5156613 -0.00062772054 -0.00031311892 -0.00051928121 -0.0010507615 -3.5156613 0 886049 -3.5156613 -3.5156613 2.016167e-07 3.9346538e-06 -1.5393588e-06 -1.7904448e-06 -3.5156613 0 Loop time of 1.4486 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51563179243 -3.51566132185 -3.51566132185 Force two-norm initial, final = 0.0151019 5.96815e-09 Force max component initial, final = 0.0115382 1.07281e-09 Final line search alpha, max atom move = 0.5 5.36404e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042682 | 0.042682 | 0.042682 | 0.0 | 2.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.03 Other | | 0.1368 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 886049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886049 -3.5167085 -3.5167085 -72.259275 52.105158 -72.38168 -196.5013 -3.5167085 0 886100 -3.5167559 -3.5167559 -2.7375876 7.8301042 -7.9757891 -8.0670779 -3.5167559 0 886200 -3.5167564 -3.5167564 -0.27095581 0.3312826 -0.27254017 -0.87160985 -3.5167564 0 886300 -3.5167564 -3.5167564 -0.038049169 0.0079313273 -0.10604665 -0.016032186 -3.5167564 0 886400 -3.5167564 -3.5167564 -0.025011004 -0.028223039 -0.02172443 -0.025085545 -3.5167564 0 886500 -3.5167564 -3.5167564 -0.00014100656 0.00026998266 -0.00033064286 -0.00036235948 -3.5167564 0 886600 -3.5167564 -3.5167564 -3.0714191e-07 -5.4048021e-07 -3.3262809e-07 -4.831742e-08 -3.5167564 0 886672 -3.5167564 -3.5167564 9.2453106e-10 -1.4910674e-09 2.0884153e-09 2.1762453e-09 -3.5167564 0 Loop time of 1.30971 on 1 procs for 623 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51670852833 -3.51675639178 -3.51675639178 Force two-norm initial, final = 0.0191269 2.98402e-13 Force max component initial, final = 0.0144581 1.60129e-13 Final line search alpha, max atom move = 1 1.60129e-13 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04675 | 0.04675 | 0.04675 | 0.0 | 3.57 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.1377 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 886672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886672 -3.5179474 -3.5179474 -82.768197 66.100156 -88.863296 -225.54145 -3.5179474 0 886700 -3.5180081 -3.5180081 -5.9445114 -18.634297 -2.8307354 3.6314982 -3.5180081 0 886800 -3.5180102 -3.5180102 -0.73909499 -0.1942786 -0.24830217 -1.7747042 -3.5180102 0 886900 -3.5180102 -3.5180102 -0.17408945 -0.088020992 -0.076383675 -0.35786367 -3.5180102 0 887000 -3.5180102 -3.5180102 -0.0088457564 -0.003409143 -0.0088332739 -0.014294852 -3.5180102 0 887032 -3.5180102 -3.5180102 -6.8504724e-06 -0.00065837016 0.00081142635 -0.00017360761 -3.5180102 0 Loop time of 1.15853 on 1 procs for 360 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51794739723 -3.51801023696 -3.51801023696 Force two-norm initial, final = 0.0221101 2.03959e-07 Force max component initial, final = 0.0165912 6.12056e-08 Final line search alpha, max atom move = 0.5 3.06028e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99466 | 0.99466 | 0.99466 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046492 | 0.046492 | 0.046492 | 0.0 | 4.01 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.04 Other | | 0.1168 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 887032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887032 -3.5192183 -3.5192183 -83.491269 80.951947 -104.73512 -226.69063 -3.5192183 0 887100 -3.519283 -3.519283 -0.40063745 -0.67462328 -0.38778501 -0.13950407 -3.519283 0 887200 -3.519283 -3.519283 0.03882021 0.25306688 -0.022487597 -0.11411865 -3.519283 0 887300 -3.519283 -3.519283 -0.014757451 -0.00011561231 -0.074334758 0.030178016 -3.519283 0 887400 -3.519283 -3.519283 0.0034011697 -2.1072569e-05 -0.0042082324 0.014432814 -3.519283 0 887476 -3.519283 -3.519283 -5.7018239e-05 -0.00010502699 -0.00011462953 4.8601797e-05 -3.519283 0 Loop time of 1.48191 on 1 procs for 444 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51921826798 -3.519282991 -3.519282991 Force two-norm initial, final = 0.0228824 3.32463e-08 Force max component initial, final = 0.0166717 8.4293e-09 Final line search alpha, max atom move = 0.5 4.21465e-09 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037738 | 0.037738 | 0.037738 | 0.0 | 2.55 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.04 Other | | 0.1693 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 887476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887476 -3.5203029 -3.5203029 -68.406112 98.09377 -116.3762 -186.93591 -3.5203029 0 887500 -3.5203465 -3.5203465 8.6844169 8.9468013 28.09575 -10.989301 -3.5203465 0 887600 -3.5203491 -3.5203491 0.27485583 -0.051380655 0.6178554 0.25809273 -3.5203491 0 887700 -3.5203491 -3.5203491 0.0018352776 -0.0005414373 0.0027801469 0.0032671232 -3.5203491 0 887800 -3.5203491 -3.5203491 -2.5053772e-05 -3.5392033e-05 -0.00018336693 0.00014359765 -3.5203491 0 887832 -3.5203491 -3.5203491 2.6262452e-07 -4.770919e-07 5.1907525e-07 7.4589023e-07 -3.5203491 0 Loop time of 1.12666 on 1 procs for 356 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52030289054 -3.5203490732 -3.5203490732 Force two-norm initial, final = 0.0205326 1.42935e-09 Force max component initial, final = 0.0137447 3.6858e-10 Final line search alpha, max atom move = 0.5 1.8429e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92912 | 0.92912 | 0.92912 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056752 | 0.056752 | 0.056752 | 0.0 | 5.04 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.05 Other | | 0.1401 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 887832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887832 -3.5208939 -3.5208939 -35.960781 114.16597 -121.95669 -100.09163 -3.5208939 0 887900 -3.5209087 -3.5209087 -1.318196 -1.8114865 -0.67419172 -1.4689097 -3.5209087 0 888000 -3.5209087 -3.5209087 0.017023639 0.027385958 0.010625158 0.013059801 -3.5209087 0 888033 -3.5209087 -3.5209087 0.0006227283 0.0015595804 -9.0716685e-05 0.00039932115 -3.5209087 0 Loop time of 0.513938 on 1 procs for 201 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 = -3.52089390464 -3.52090869204 -3.52090869204 Force two-norm initial, final = 0.0153677 1.32143e-07 Force max component initial, final = 0.00896531 1.14607e-07 Final line search alpha, max atom move = 1 1.14607e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40917 | 0.40917 | 0.40917 | 0.0 | 79.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015602 | 0.015602 | 0.015602 | 0.0 | 3.04 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.04 Other | | 0.08889 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 888033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888033 -3.5206576 -3.5206576 17.635394 125.35363 -116.16582 43.718374 -3.5206576 0 888100 -3.520662 -3.520662 -0.077967123 -0.11555124 -0.0067123292 -0.1116378 -3.520662 0 888200 -3.520662 -3.520662 -0.00013576889 -0.00021068823 6.3781345e-06 -0.00020299657 -3.520662 0 888300 -3.520662 -3.520662 -6.6145624e-09 -3.0500171e-08 -1.2969238e-09 1.1953408e-08 -3.520662 0 888365 -3.520662 -3.520662 1.2040876e-09 8.965981e-10 1.2776349e-09 1.4380298e-09 -3.520662 0 Loop time of 1.34228 on 1 procs for 332 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52065760895 -3.52066200668 -3.52066200668 Force two-norm initial, final = 0.0131952 1.84424e-13 Force max component initial, final = 0.00921413 1.05702e-13 Final line search alpha, max atom move = 1 1.05702e-13 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 3.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.03 Other | | 0.1699 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 888365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888365 -3.5193918 -3.5193918 84.787524 124.86851 -100.13264 229.62671 -3.5193918 0 888400 -3.5194527 -3.5194527 -11.050434 -2.4589153 -14.091693 -16.600694 -3.5194527 0 888500 -3.5194539 -3.5194539 0.0036999941 -0.29702334 0.05425954 0.25386378 -3.5194539 0 888600 -3.5194539 -3.5194539 -0.00032043227 0.0043277827 -0.00080023194 -0.0044888475 -3.5194539 0 888630 -3.5194539 -3.5194539 0.000371139 0.00064977648 0.00026936622 0.0001942743 -3.5194539 0 Loop time of 0.754261 on 1 procs for 265 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51939177379 -3.51945390512 -3.51945390512 Force two-norm initial, final = 0.0242511 6.84675e-08 Force max component initial, final = 0.0168795 4.77674e-08 Final line search alpha, max atom move = 1 4.77674e-08 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63538 | 0.63538 | 0.63538 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 5.07 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.04 Other | | 0.08029 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 888630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888630 -3.5171902 -3.5171902 152.7621 112.51431 -75.620181 421.39215 -3.5171902 0 888700 -3.5173803 -3.5173803 -2.820263 -2.8670377 -3.1546636 -2.4390877 -3.5173803 0 888800 -3.5173804 -3.5173804 0.0059685934 0.021792656 0.038372703 -0.042259579 -3.5173804 0 888900 -3.5173804 -3.5173804 0.00030024869 -0.00049960528 -0.00084751049 0.0022478618 -3.5173804 0 888989 -3.5173804 -3.5173804 -4.8500066e-07 -3.0130816e-07 -4.426235e-07 -7.1107032e-07 -3.5173804 0 Loop time of 0.771789 on 1 procs for 359 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51719016623 -3.51738038298 -3.51738038298 Force two-norm initial, final = 0.0399707 3.03056e-09 Force max component initial, final = 0.0309825 7.16803e-10 Final line search alpha, max atom move = 0.5 3.58401e-10 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64659 | 0.64659 | 0.64659 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030984 | 0.030984 | 0.030984 | 0.0 | 4.01 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.06 Other | | 0.09365 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109538 ave 109538 max 109538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109538 Ave neighs/atom = 944.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 888989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888989 -3.5144111 -3.5144111 200.25742 85.676398 -50.842208 565.93807 -3.5144111 0 889000 -3.514689 -3.514689 -37.996477 0.36838316 -153.05559 38.697776 -3.514689 0 889100 -3.5147356 -3.5147356 3.756781 3.5482315 5.1714486 2.5506629 -3.5147356 0 889200 -3.5147356 -3.5147356 0.0047671303 0.010621024 0.010212924 -0.006532557 -3.5147356 0 889300 -3.5147356 -3.5147356 0.00011344678 0.00089012092 0.00028954554 -0.00083932611 -3.5147356 0 889344 -3.5147356 -3.5147356 1.200517e-07 -1.1544096e-05 1.001213e-05 1.8921213e-06 -3.5147356 0 Loop time of 1.08213 on 1 procs for 355 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51441111707 -3.51473561842 -3.51473561842 Force two-norm initial, final = 0.0523283 3.67199e-09 Force max component initial, final = 0.0416263 8.55918e-10 Final line search alpha, max atom move = 0.5 4.27959e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8639 | 0.8639 | 0.8639 | 0.0 | 79.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054629 | 0.054629 | 0.054629 | 0.0 | 5.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.04 Other | | 0.1631 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 889344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889344 -3.5114536 -3.5114536 222.71574 56.90581 -31.042493 642.28391 -3.5114536 0 889400 -3.5118538 -3.5118538 0.50812122 0.62744006 3.434223 -2.5372994 -3.5118538 0 889500 -3.5118543 -3.5118543 0.013017058 0.019479384 0.005113101 0.01445869 -3.5118543 0 889600 -3.5118543 -3.5118543 8.5362715e-05 3.8300282e-05 4.9183613e-05 0.00016860425 -3.5118543 0 889601 -3.5118543 -3.5118543 -0.00017084667 -0.00024172473 -3.6255038e-06 -0.00026718977 -3.5118543 0 Loop time of 1.06543 on 1 procs for 257 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51145356938 -3.51185434754 -3.51185434754 Force two-norm initial, final = 0.0587797 3.12604e-08 Force max component initial, final = 0.0472662 1.96608e-08 Final line search alpha, max atom move = 1 1.96608e-08 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8399 | 0.8399 | 0.8399 | 0.0 | 78.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05766 | 0.05766 | 0.05766 | 0.0 | 5.41 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 Other | | 0.1675 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 889601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889601 -3.5085889 -3.5085889 222.1798 25.265407 -16.747874 658.02187 -3.5085889 0 889700 -3.5089994 -3.5089994 0.98732842 2.66251 2.5470228 -2.2475476 -3.5089994 0 889800 -3.5089995 -3.5089995 -0.0019334456 -0.0027796902 0.00099176591 -0.0040124125 -3.5089995 0 889900 -3.5089995 -3.5089995 2.2194458e-05 4.9052419e-05 5.4622567e-06 1.2068699e-05 -3.5089995 0 889968 -3.5089995 -3.5089995 8.3830658e-08 -9.6433341e-07 9.6189178e-07 2.539336e-07 -3.5089995 0 Loop time of 1.46227 on 1 procs for 367 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50858885396 -3.50899949133 -3.50899949133 Force two-norm initial, final = 0.0597927 2.05094e-10 Force max component initial, final = 0.0484531 7.10611e-11 Final line search alpha, max atom move = 0.5 3.55306e-11 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 79.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071799 | 0.071799 | 0.071799 | 0.0 | 4.91 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.03 Other | | 0.2347 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 889968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889968 -3.5059651 -3.5059651 208.77794 3.0749776 -7.4166711 630.67551 -3.5059651 0 890000 -3.5063271 -3.5063271 21.668116 -7.7781164 -3.4459896 76.228454 -3.5063271 0 890100 -3.5063365 -3.5063365 0.39635872 -0.023021317 0.44841353 0.76368395 -3.5063365 0 890200 -3.5063365 -3.5063365 0.01283178 0.012457224 0.015025944 0.011012171 -3.5063365 0 890300 -3.5063365 -3.5063365 0.00023417841 0.00037109851 0.00032517297 6.2637441e-06 -3.5063365 0 890323 -3.5063365 -3.5063365 1.3916306e-06 -8.5386612e-05 8.2228109e-07 8.8739223e-05 -3.5063365 0 Loop time of 1.43701 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50596511026 -3.50633647568 -3.50633647568 Force two-norm initial, final = 0.057002 4.32275e-08 Force max component initial, final = 0.0464686 1.05059e-08 Final line search alpha, max atom move = 0.5 5.25296e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 81.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05512 | 0.05512 | 0.05512 | 0.0 | 3.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.03 Other | | 0.2048 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 890323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890323 -3.5036355 -3.5036355 189.42487 -9.7744439 -2.471997 580.52105 -3.5036355 0 890400 -3.5039469 -3.5039469 -2.5236193 -0.81970128 -4.7962585 -1.9548981 -3.5039469 0 890500 -3.503947 -3.503947 0.020746394 0.0142897 0.020307172 0.027642309 -3.503947 0 890600 -3.503947 -3.503947 -0.00021003664 0.00019080294 -0.00078384497 -3.7067879e-05 -3.503947 0 890678 -3.503947 -3.503947 4.2060539e-07 8.7864731e-06 -3.7107199e-06 -3.8139371e-06 -3.503947 0 Loop time of 1.45433 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50363545416 -3.50394697998 -3.50394697998 Force two-norm initial, final = 0.0521762 1.34031e-09 Force max component initial, final = 0.0427991 6.48218e-10 Final line search alpha, max atom move = 0.5 3.24109e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 77.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062297 | 0.062297 | 0.062297 | 0.0 | 4.28 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.03 Other | | 0.2667 | | | 18.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109122 ave 109122 max 109122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109122 Ave neighs/atom = 940.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 890678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890678 -3.5016196 -3.5016196 168.58497 -15.194553 0.056770157 520.8927 -3.5016196 0 890700 -3.5018533 -3.5018533 -8.7423064 7.2834311 -16.947387 -16.562963 -3.5018533 0 890800 -3.5018668 -3.5018668 0.11888852 0.13530684 0.20067715 0.020681567 -3.5018668 0 890900 -3.5018668 -3.5018668 0.0025814748 0.003108972 0.0022526727 0.0023827796 -3.5018668 0 891000 -3.5018668 -3.5018668 6.4709131e-06 3.6055081e-06 5.8521758e-06 9.9550552e-06 -3.5018668 0 891100 -3.5018668 -3.5018668 5.1063023e-07 -3.5001244e-08 6.6099633e-07 9.0589561e-07 -3.5018668 0 891190 -3.5018668 -3.5018668 4.6477689e-09 -7.2243339e-09 2.0104901e-08 1.0627393e-09 -3.5018668 0 Loop time of 2.08576 on 1 procs for 512 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50161957976 -3.50186678828 -3.50186678828 Force two-norm initial, final = 0.0464694 1.65738e-12 Force max component initial, final = 0.0384251 1.4838e-12 Final line search alpha, max atom move = 1 1.4838e-12 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7168 | 1.7168 | 1.7168 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 5.01 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.2637 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 891190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891190 -3.4999152 -3.4999152 140.66085 -23.070046 1.8438272 443.20876 -3.4999152 0 891200 -3.5000668 -3.5000668 -42.85505 -124.07038 53.195703 -57.690472 -3.5000668 0 891300 -3.5000983 -3.5000983 0.60152931 0.27938098 0.82122686 0.70398011 -3.5000983 0 891400 -3.5000983 -3.5000983 -0.024500811 -0.0086882587 -0.04900382 -0.015810353 -3.5000983 0 891500 -3.5000983 -3.5000983 0.00026373454 0.0011179144 -1.1738463e-05 -0.00031497231 -3.5000983 0 891546 -3.5000983 -3.5000983 3.6844254e-07 5.9805958e-08 5.1128386e-07 5.3423782e-07 -3.5000983 0 Loop time of 1.45581 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49991516242 -3.50009827311 -3.50009827311 Force two-norm initial, final = 0.0395525 3.7548e-09 Force max component initial, final = 0.032712 6.71813e-10 Final line search alpha, max atom move = 0.5 3.35906e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 80.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031342 | 0.031342 | 0.031342 | 0.0 | 2.15 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.03 Other | | 0.2524 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 939.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 891546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891546 -3.4985005 -3.4985005 115.74965 -25.414361 2.2233549 370.43996 -3.4985005 0 891600 -3.4986286 -3.4986286 -5.8708952 -19.08251 9.0390489 -7.5692244 -3.4986286 0 891700 -3.4986298 -3.4986298 -0.35065093 -0.70392302 -0.60477573 0.25674596 -3.4986298 0 891800 -3.4986298 -3.4986298 -0.074241545 0.020082629 -0.13897021 -0.10383706 -3.4986298 0 891900 -3.4986298 -3.4986298 -2.5213321e-05 -0.0011348392 0.00073632533 0.00032287394 -3.4986298 0 891920 -3.4986298 -3.4986298 -9.2622054e-05 3.6564119e-05 -0.00010290082 -0.00021152946 -3.4986298 0 Loop time of 1.52545 on 1 procs for 374 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49850050329 -3.49862982812 -3.49862982812 Force two-norm initial, final = 0.032988 7.3097e-08 Force max component initial, final = 0.0273538 1.8456e-08 Final line search alpha, max atom move = 0.5 9.228e-09 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04539 | 0.04539 | 0.04539 | 0.0 | 2.98 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.03 Other | | 0.2023 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108922 ave 108922 max 108922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108922 Ave neighs/atom = 938.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 891920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891920 -3.4973622 -3.4973622 93.821336 -21.528687 2.9460901 300.0466 -3.4973622 0 892000 -3.4974479 -3.4974479 0.21579459 -0.58274543 0.59869082 0.63143837 -3.4974479 0 892100 -3.4974479 -3.4974479 0.00078474438 0.0010188093 0.0005418045 0.00079361934 -3.4974479 0 892200 -3.4974479 -3.4974479 8.9391916e-06 2.0848273e-05 2.8930472e-06 3.0762548e-06 -3.4974479 0 892282 -3.4974479 -3.4974479 -8.5563965e-10 5.820933e-09 -5.3951947e-09 -2.9926572e-09 -3.4974479 0 Loop time of 1.4716 on 1 procs for 362 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49736217782 -3.49744793515 -3.49744793515 Force two-norm initial, final = 0.0266461 5.73809e-12 Force max component initial, final = 0.0221646 1.8934e-12 Final line search alpha, max atom move = 0.5 9.46701e-13 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071278 | 0.071278 | 0.071278 | 0.0 | 4.84 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.03 Other | | 0.1296 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108906 ave 108906 max 108906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108906 Ave neighs/atom = 938.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 892282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892282 -3.4964865 -3.4964865 69.995076 -20.477654 0.37179918 230.09108 -3.4964865 0 892300 -3.4965347 -3.4965347 7.4548741 9.0787204 5.5996126 7.6862893 -3.4965347 0 892400 -3.4965379 -3.4965379 0.162238 -0.32713336 0.85523341 -0.041386051 -3.4965379 0 892469 -3.4965379 -3.4965379 0.00017004923 0.00080935788 -8.786601e-05 -0.00021134417 -3.4965379 0 Loop time of 0.763219 on 1 procs for 187 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4964865104 -3.49653786041 -3.49653786041 Force two-norm initial, final = 0.020431 1.34602e-07 Force max component initial, final = 0.0170026 5.98241e-08 Final line search alpha, max atom move = 0.5 2.99121e-08 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65342 | 0.65342 | 0.65342 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032091 | 0.032091 | 0.032091 | 0.0 | 4.20 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Other | | 0.0774 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 892469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892469 -3.4958598 -3.4958598 50.061147 -14.614543 1.468977 163.32901 -3.4958598 0 892500 -3.4958856 -3.4958856 -6.9887352 -15.570788 -4.4876109 -0.90780643 -3.4958856 0 892600 -3.4958863 -3.4958863 -0.024623922 0.031752118 -0.027629742 -0.077994142 -3.4958863 0 892700 -3.4958863 -3.4958863 -0.001070954 -0.00068434388 -0.0015473603 -0.00098115777 -3.4958863 0 892800 -3.4958863 -3.4958863 -5.1977121e-07 -2.3998188e-06 5.8903746e-07 2.5146771e-07 -3.4958863 0 892827 -3.4958863 -3.4958863 -4.8808714e-08 -3.1655309e-08 -3.7227968e-08 -7.7542863e-08 -3.4958863 0 Loop time of 1.4877 on 1 procs for 358 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49585975804 -3.49588626508 -3.49588626508 Force two-norm initial, final = 0.0145064 9.0786e-11 Force max component initial, final = 0.0120723 1.66258e-11 Final line search alpha, max atom move = 0.5 8.31289e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 76.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075693 | 0.075693 | 0.075693 | 0.0 | 5.09 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.03 Other | | 0.268 | | | 18.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 892827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892827 -3.4954735 -3.4954735 29.195502 -11.26536 -0.16814609 99.020013 -3.4954735 0 892900 -3.4954835 -3.4954835 0.087237993 -0.068595212 -0.036768072 0.36707726 -3.4954835 0 893000 -3.4954835 -3.4954835 0.0017618381 -0.0022176056 0.0055259545 0.0019771654 -3.4954835 0 893100 -3.4954835 -3.4954835 2.8648384e-05 -8.0526305e-06 5.0222138e-05 4.3775645e-05 -3.4954835 0 893189 -3.4954835 -3.4954835 7.5468338e-08 2.4581031e-07 -3.9505679e-08 2.0100379e-08 -3.4954835 0 Loop time of 1.48302 on 1 procs for 362 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49547349698 -3.49548354021 -3.49548354021 Force two-norm initial, final = 0.00882567 3.73605e-11 Force max component initial, final = 0.00732031 1.81744e-11 Final line search alpha, max atom move = 0.5 9.08722e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 81.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094696 | 0.094696 | 0.094696 | 0.0 | 6.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.03 Other | | 0.1743 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 893189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893189 -3.4953235 -3.4953235 12.953581 -1.6594189 0.18265156 40.337509 -3.4953235 0 893200 -3.4953249 -3.4953249 4.2580314 0.40372696 2.5429204 9.8274468 -3.4953249 0 893300 -3.4953251 -3.4953251 -0.21149248 -0.19516267 -0.23208146 -0.2072333 -3.4953251 0 893400 -3.4953251 -3.4953251 0.02664568 0.04100802 0.026834534 0.012094486 -3.4953251 0 893500 -3.4953251 -3.4953251 -0.00013386322 -0.00021788865 -0.00024954483 6.5843823e-05 -3.4953251 0 893545 -3.4953251 -3.4953251 -6.0944192e-08 1.6790005e-07 -2.6886169e-07 -8.1870935e-08 -3.4953251 0 Loop time of 1.44056 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49532348737 -3.49532511754 -3.49532511754 Force two-norm initial, final = 0.00354853 1.47157e-09 Force max component initial, final = 0.00298239 4.04498e-10 Final line search alpha, max atom move = 0.5 2.02249e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073463 | 0.073463 | 0.073463 | 0.0 | 5.10 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.03 Other | | 0.176 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 893545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893545 -3.4954057 -3.4954057 -4.1652785 3.4318212 1.5982762 -17.525933 -3.4954057 0 893600 -3.4954061 -3.4954061 -0.076869931 -0.077048447 -0.080125886 -0.073435459 -3.4954061 0 893700 -3.4954061 -3.4954061 -0.001248672 -0.0013094899 -0.0006913124 -0.0017452138 -3.4954061 0 893800 -3.4954061 -3.4954061 -6.5973745e-06 -9.3914753e-06 -4.2513233e-06 -6.149325e-06 -3.4954061 0 893854 -3.4954061 -3.4954061 -8.4891562e-09 -2.1755476e-08 -2.2720031e-08 1.9008038e-08 -3.4954061 0 Loop time of 1.28418 on 1 procs for 309 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49540570458 -3.49540608457 -3.49540608457 Force two-norm initial, final = 0.00162104 4.58792e-12 Force max component initial, final = 0.00129586 1.67988e-12 Final line search alpha, max atom move = 1 1.67988e-12 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056312 | 0.056312 | 0.056312 | 0.0 | 4.39 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.03 Other | | 0.1604 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108690 ave 108690 max 108690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108690 Ave neighs/atom = 936.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 893854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893854 -3.4957216 -3.4957216 -22.797477 6.576102 0.21923144 -75.187764 -3.4957216 0 893900 -3.4957278 -3.4957278 -2.3033941 -2.3558453 -1.6802892 -2.8740477 -3.4957278 0 894000 -3.4957278 -3.4957278 0.0037943366 0.0085780262 0.0035142311 -0.00070924759 -3.4957278 0 894100 -3.4957278 -3.4957278 -6.6637606e-06 3.4360886e-07 -2.0333194e-05 -1.6964737e-09 -3.4957278 0 894102 -3.4957278 -3.4957278 6.0059699e-07 -3.3847196e-06 5.8407462e-06 -6.5423569e-07 -3.4957278 0 Loop time of 1.01273 on 1 procs for 248 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49572158194 -3.49572781578 -3.49572781578 Force two-norm initial, final = 0.00671014 9.83659e-10 Force max component initial, final = 0.00555924 4.31818e-10 Final line search alpha, max atom move = 0.5 2.15909e-10 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83317 | 0.83317 | 0.83317 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 2.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 Other | | 0.1576 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 894102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894102 -3.4962757 -3.4962757 -42.336796 10.82634 -2.4858829 -135.35084 -3.4962757 0 894200 -3.4962952 -3.4962952 -0.087045563 0.25242577 -0.58382436 0.070261906 -3.4962952 0 894300 -3.4962953 -3.4962953 -0.00026806704 0.00044282946 5.3038238e-05 -0.0013000688 -3.4962953 0 894400 -3.4962953 -3.4962953 -2.498744e-06 -8.2958009e-06 -1.2761144e-06 2.0756834e-06 -3.4962953 0 894464 -3.4962953 -3.4962953 9.3144379e-09 4.8009074e-08 -2.7251072e-08 7.1853111e-09 -3.4962953 0 Loop time of 1.49311 on 1 procs for 362 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49627566617 -3.49629525066 -3.49629525066 Force two-norm initial, final = 0.0119558 8.73784e-12 Force max component initial, final = 0.0100067 3.54874e-12 Final line search alpha, max atom move = 0.5 1.77437e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 2.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.03 Other | | 0.2014 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 894464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894464 -3.4970775 -3.4970775 -57.988284 16.382428 -1.2040115 -189.14327 -3.4970775 0 894500 -3.4971164 -3.4971164 -7.4373337 -8.556058 0.51515174 -14.271095 -3.4971164 0 894600 -3.4971171 -3.4971171 0.029091521 0.07760144 -0.070291872 0.079964994 -3.4971171 0 894700 -3.4971171 -3.4971171 -0.0002598451 0.01491091 0.0060242602 -0.021714706 -3.4971171 0 894800 -3.4971171 -3.4971171 -5.0763365e-05 -0.00070926902 8.4616747e-05 0.00047236218 -3.4971171 0 894820 -3.4971171 -3.4971171 -2.1963208e-07 8.8815623e-06 -8.9093327e-06 -6.3112582e-07 -3.4971171 0 Loop time of 1.42788 on 1 procs for 356 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49707750159 -3.49711712213 -3.49711712213 Force two-norm initial, final = 0.016784 2.63647e-08 Force max component initial, final = 0.0139813 4.98038e-09 Final line search alpha, max atom move = 0.5 2.49019e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046464 | 0.046464 | 0.046464 | 0.0 | 3.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.03 Other | | 0.1571 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 894820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894820 -3.4981386 -3.4981386 -76.391388 18.489591 -1.9342905 -245.72946 -3.4981386 0 894900 -3.4982062 -3.4982062 -0.061201908 0.0038579269 -0.24404372 0.056580071 -3.4982062 0 895000 -3.4982063 -3.4982063 -0.010032588 -0.017518741 -0.0045121246 -0.0080668979 -3.4982063 0 895100 -3.4982063 -3.4982063 3.507107e-05 0.00043109492 0.00081036981 -0.0011362515 -3.4982063 0 895175 -3.4982063 -3.4982063 -8.4843238e-07 -4.4136357e-05 3.1913726e-05 9.6773342e-06 -3.4982063 0 Loop time of 1.3899 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49813860264 -3.49820625265 -3.49820625265 Force two-norm initial, final = 0.0217803 1.4181e-08 Force max component initial, final = 0.0181599 3.26067e-09 Final line search alpha, max atom move = 0.5 1.63034e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045475 | 0.045475 | 0.045475 | 0.0 | 3.27 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.03 Other | | 0.1351 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 895175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895175 -3.4994731 -3.4994731 -95.29384 19.187263 -3.8672474 -301.20154 -3.4994731 0 895200 -3.4995723 -3.4995723 -0.7558225 2.0735482 4.128022 -8.4690377 -3.4995723 0 895300 -3.4995767 -3.4995767 -0.01801554 -0.42044969 0.37615369 -0.0097506227 -3.4995767 0 895400 -3.4995767 -3.4995767 0.024633032 0.043664982 0.011432604 0.018801509 -3.4995767 0 895500 -3.4995767 -3.4995767 -0.0027236755 -0.00059453642 -0.0047586869 -0.0028178033 -3.4995767 0 895531 -3.4995767 -3.4995767 3.8908909e-06 -1.1286428e-07 6.8369593e-06 4.9485776e-06 -3.4995767 0 Loop time of 1.40536 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49947314503 -3.49957666834 -3.49957666834 Force two-norm initial, final = 0.0267116 4.29587e-08 Force max component initial, final = 0.0222526 8.77468e-09 Final line search alpha, max atom move = 0.5 4.38734e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053589 | 0.053589 | 0.053589 | 0.0 | 3.81 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.03 Other | | 0.178 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 895531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895531 -3.5010964 -3.5010964 -111.59309 18.950686 -0.8871431 -352.84283 -3.5010964 0 895600 -3.5012424 -3.5012424 -0.56772704 -0.43219191 2.3368621 -3.6078513 -3.5012424 0 895700 -3.5012427 -3.5012427 0.73511397 0.68939909 1.1199903 0.39595252 -3.5012427 0 895800 -3.5012427 -3.5012427 -0.0077788662 -0.018918074 -0.032021304 0.027602779 -3.5012427 0 895887 -3.5012427 -3.5012427 -2.95297e-05 -2.2723294e-05 -4.1790744e-05 -2.4075063e-05 -3.5012427 0 Loop time of 1.45144 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50109639555 -3.50124266191 -3.50124266191 Force two-norm initial, final = 0.0313917 2.13896e-07 Force max component initial, final = 0.0260579 4.57409e-08 Final line search alpha, max atom move = 0.5 2.28705e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 81.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079221 | 0.079221 | 0.079221 | 0.0 | 5.46 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.03 Other | | 0.1918 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 895887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895887 -3.5030205 -3.5030205 -127.69974 17.588769 1.8838083 -402.5718 -3.5030205 0 895900 -3.5031883 -3.5031883 4.8818507 -4.1014577 0.66561321 18.081397 -3.5031883 0 896000 -3.5032161 -3.5032161 -2.0156236 -1.2866522 -2.5996583 -2.1605603 -3.5032161 0 896100 -3.5032162 -3.5032162 0.13663864 0.15083534 0.17516505 0.083915515 -3.5032162 0 896200 -3.5032162 -3.5032162 -0.0025194583 -0.0056171164 -0.0018156986 -0.00012555986 -3.5032162 0 896300 -3.5032162 -3.5032162 1.1574277e-05 -1.4345536e-06 5.7512412e-05 -2.1355028e-05 -3.5032162 0 896320 -3.5032162 -3.5032162 3.9712223e-05 1.4407363e-05 8.1770067e-05 2.2959239e-05 -3.5032162 0 Loop time of 1.78463 on 1 procs for 433 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50302054338 -3.50321615973 -3.50321615973 Force two-norm initial, final = 0.0359344 6.39734e-09 Force max component initial, final = 0.0297173 6.03345e-09 Final line search alpha, max atom move = 1 6.03345e-09 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 79.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084876 | 0.084876 | 0.084876 | 0.0 | 4.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.03 Other | | 0.2717 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 896320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896320 -3.5052498 -3.5052498 -148.01763 8.2757788 1.6459712 -453.97465 -3.5052498 0 896400 -3.5055009 -3.5055009 0.4205944 -0.85667614 -0.21139862 2.329858 -3.5055009 0 896500 -3.505501 -3.505501 0.038551635 0.026799619 0.067410497 0.021444789 -3.505501 0 896600 -3.505501 -3.505501 0.00024050526 -0.0014806473 0.0011199761 0.001082187 -3.505501 0 896676 -3.505501 -3.505501 2.2542357e-08 5.0844194e-07 1.9565767e-07 -6.3647254e-07 -3.505501 0 Loop time of 1.43655 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50524983524 -3.50550096468 -3.50550096468 Force two-norm initial, final = 0.0405113 1.80417e-09 Force max component initial, final = 0.0334949 4.87811e-10 Final line search alpha, max atom move = 0.5 2.43905e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1406 | 1.1406 | 1.1406 | 0.0 | 79.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 7.04 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.03 Other | | 0.1942 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 896676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896676 -3.5077728 -3.5077728 -161.84183 0.16625224 4.0065665 -489.69831 -3.5077728 0 896700 -3.5080542 -3.5080542 -12.162954 -2.908383 -39.592482 6.0120026 -3.5080542 0 896800 -3.5080739 -3.5080739 -3.357304 -1.7365905 -3.4106482 -4.9246732 -3.5080739 0 896900 -3.508074 -3.508074 0.01139446 0.10295158 -0.10672675 0.037958544 -3.508074 0 897000 -3.508074 -3.508074 0.0005253767 0.00017526128 0.0014137664 -1.2897546e-05 -3.508074 0 897031 -3.508074 -3.508074 5.4206912e-06 -4.7560726e-05 3.607111e-06 6.0215688e-05 -3.508074 0 Loop time of 1.413 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50777275758 -3.50807397413 -3.50807397413 Force two-norm initial, final = 0.0439534 1.24665e-08 Force max component initial, final = 0.0361102 4.44047e-09 Final line search alpha, max atom move = 0.5 2.22023e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1704 | 1.1704 | 1.1704 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050135 | 0.050135 | 0.050135 | 0.0 | 3.55 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.03 Other | | 0.1919 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 897031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897031 -3.5105298 -3.5105298 -173.38316 -15.467936 9.2421811 -513.92373 -3.5105298 0 897100 -3.5108707 -3.5108707 0.13543177 0.42456683 0.91936885 -0.93764038 -3.5108707 0 897200 -3.5108708 -3.5108708 0.021830503 0.025651652 0.014576907 0.02526295 -3.5108708 0 897300 -3.5108708 -3.5108708 -0.00015672751 -0.0013258074 0.0006393911 0.00021623378 -3.5108708 0 897400 -3.5108708 -3.5108708 0.00011702201 4.0378816e-05 0.00012215038 0.00018853685 -3.5108708 0 897500 -3.5108708 -3.5108708 4.9200289e-06 6.9191312e-07 1.5106076e-06 1.2557566e-05 -3.5108708 0 897600 -3.5108708 -3.5108708 1.0440458e-07 2.4262848e-08 4.8775063e-08 2.4017583e-07 -3.5108708 0 897700 -3.5108708 -3.5108708 6.6129168e-10 4.8166141e-10 7.8260845e-10 7.1960518e-10 -3.5108708 0 897711 -3.5108708 -3.5108708 -2.4799569e-10 -1.8619385e-10 -3.2514321e-10 -2.3264999e-10 -3.5108708 0 Loop time of 2.8026 on 1 procs for 680 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51052984148 -3.51087078806 -3.51087078806 Force two-norm initial, final = 0.0463536 9.30741e-14 Force max component initial, final = 0.0378738 3.40681e-14 Final line search alpha, max atom move = 1 3.40681e-14 Iterations, force evaluations = 680 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3187 | 2.3187 | 2.3187 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088331 | 0.088331 | 0.088331 | 0.0 | 3.15 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.03 Other | | 0.3945 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 897711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897711 -3.5134111 -3.5134111 -176.09752 -34.076337 19.709887 -513.92612 -3.5134111 0 897800 -3.5137575 -3.5137575 -2.396743 -1.7135755 -7.8809661 2.4043126 -3.5137575 0 897900 -3.5137577 -3.5137577 -0.046813677 0.26600185 -0.12365808 -0.28278481 -3.5137577 0 898000 -3.5137577 -3.5137577 0.010910305 -0.002128976 0.022812656 0.012047235 -3.5137577 0 898100 -3.5137577 -3.5137577 -0.00013490012 -4.5215726e-06 -0.00011912028 -0.00028105852 -3.5137577 0 898200 -3.5137577 -3.5137577 -1.6595915e-07 8.0440595e-07 -1.1187467e-07 -1.1904087e-06 -3.5137577 0 898224 -3.5137577 -3.5137577 1.3562013e-07 1.3871855e-07 1.25953e-07 1.4218883e-07 -3.5137577 0 Loop time of 2.05776 on 1 procs for 513 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5134111228 -3.51375773355 -3.51375773355 Force two-norm initial, final = 0.0466777 2.34763e-11 Force max component initial, final = 0.0378502 1.0473e-11 Final line search alpha, max atom move = 1 1.0473e-11 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 80.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 5.78 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.03 Other | | 0.2871 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 898224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898224 -3.5161976 -3.5161976 -168.28594 -59.120815 33.834782 -479.5718 -3.5161976 0 898300 -3.5165025 -3.5165025 5.9758138 7.3772458 8.6164891 1.9337065 -3.5165025 0 898400 -3.5165029 -3.5165029 -0.11068797 0.24086239 -0.25012939 -0.32279691 -3.5165029 0 898500 -3.5165029 -3.5165029 -0.01356236 -0.01451422 -0.010986287 -0.015186573 -3.5165029 0 898581 -3.5165029 -3.5165029 5.2811858e-06 4.3552367e-06 6.3208445e-06 5.1674761e-06 -3.5165029 0 Loop time of 1.49689 on 1 procs for 357 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51619756121 -3.51650291319 -3.51650291319 Force two-norm initial, final = 0.0439572 2.98332e-08 Force max component initial, final = 0.0352987 6.09835e-09 Final line search alpha, max atom move = 0.5 3.04917e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2718 | 1.2718 | 1.2718 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 6.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.03 Other | | 0.1238 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 898581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898581 -3.5185815 -3.5185815 -141.35642 -85.006268 55.713899 -394.77688 -3.5185815 0 898600 -3.518776 -3.518776 -10.884177 48.437092 -59.009976 -22.079648 -3.518776 0 898700 -3.51879 -3.51879 0.030586381 -0.7736981 0.84529693 0.020160311 -3.51879 0 898800 -3.51879 -3.51879 0.0025175035 0.012489926 -0.00565286 0.00071544462 -3.51879 0 898900 -3.51879 -3.51879 0.0003345134 -5.7323312e-05 0.0015064421 -0.00044557856 -3.51879 0 899000 -3.51879 -3.51879 1.1325305e-06 -8.1033979e-06 6.1401493e-06 5.3608399e-06 -3.51879 0 899100 -3.51879 -3.51879 2.4808832e-10 -1.6145121e-10 7.2305482e-10 1.8266135e-10 -3.51879 0 899125 -3.51879 -3.51879 -4.7094536e-09 -2.1980031e-09 -4.5076267e-09 -7.422731e-09 -3.51879 0 Loop time of 2.20303 on 1 procs for 544 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5185814835 -3.51879004316 -3.51879004316 Force two-norm initial, final = 0.0369438 6.65244e-13 Force max component initial, final = 0.0290415 5.46109e-13 Final line search alpha, max atom move = 1 5.46109e-13 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8376 | 1.8376 | 1.8376 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 5.46 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.03 Other | | 0.2444 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11952 ave 11952 max 11952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 899125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899125 -3.520205 -3.520205 -98.929385 -111.14153 81.535186 -267.18181 -3.520205 0 899200 -3.5202968 -3.5202968 0.7140823 -0.80850211 2.1997507 0.75099831 -3.5202968 0 899300 -3.5202969 -3.5202969 -0.010007413 -0.026251866 0.00498579 -0.0087561647 -3.5202969 0 899400 -3.5202969 -3.5202969 0.00016609462 -8.0071117e-05 0.00038177892 0.00019657606 -3.5202969 0 899500 -3.5202969 -3.5202969 -2.2111524e-07 4.6909355e-07 -3.2460039e-07 -8.0783887e-07 -3.5202969 0 899600 -3.5202969 -3.5202969 -2.0587651e-09 -4.9833975e-10 -1.0646154e-09 -4.6133402e-09 -3.5202969 0 899652 -3.5202969 -3.5202969 -2.3705593e-10 8.732354e-10 -8.221301e-10 -7.6227309e-10 -3.5202969 0 Loop time of 2.16406 on 1 procs for 527 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 = -3.52020496679 -3.52029687689 -3.52029687689 Force two-norm initial, final = 0.0264442 1.34338e-13 Force max component initial, final = 0.0196465 6.42003e-14 Final line search alpha, max atom move = 1 6.42003e-14 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9146 | 1.9146 | 1.9146 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066098 | 0.066098 | 0.066098 | 0.0 | 3.05 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.03 Other | | 0.1825 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 899652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899652 -3.5208382 -3.5208382 -40.136989 -124.11301 104.24859 -100.54654 -3.5208382 0 899700 -3.5208521 -3.5208521 -6.0561175 -5.0219347 -2.9301676 -10.21625 -3.5208521 0 899800 -3.5208523 -3.5208523 -0.023638742 -0.0089265138 -0.26433902 0.20234931 -3.5208523 0 899900 -3.5208523 -3.5208523 0.0022908102 0.0020526995 0.0029536851 0.0018660461 -3.5208523 0 900000 -3.5208523 -3.5208523 -7.8948114e-06 1.5700353e-05 4.7198495e-07 -3.9856772e-05 -3.5208523 0 900008 -3.5208523 -3.5208523 -3.0917368e-08 -9.128376e-07 1.0078443e-06 -1.8775885e-07 -3.5208523 0 Loop time of 1.44395 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52083821225 -3.52085226645 -3.52085226645 Force two-norm initial, final = 0.0150405 2.13899e-09 Force max component initial, final = 0.00912374 4.67999e-10 Final line search alpha, max atom move = 0.5 2.34e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062447 | 0.062447 | 0.062447 | 0.0 | 4.32 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.03 Other | | 0.1506 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11832 ave 11832 max 11832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 900008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900008 -3.5205221 -3.5205221 21.11847 -121.6547 123.85491 61.155203 -3.5205221 0 900100 -3.5205289 -3.5205289 0.064407632 0.13965584 -0.022640944 0.076208002 -3.5205289 0 900200 -3.5205289 -3.5205289 0.0012265594 0.007013235 -0.0024350226 -0.0008985343 -3.5205289 0 900300 -3.5205289 -3.5205289 5.2633129e-05 0.00011455614 5.1726718e-05 -8.3834667e-06 -3.5205289 0 900400 -3.5205289 -3.5205289 -3.988699e-07 -2.3863011e-07 -2.4531358e-07 -7.1266602e-07 -3.5205289 0 900500 -3.5205289 -3.5205289 -1.5407773e-08 -3.2678952e-08 -1.6538365e-08 2.9939981e-09 -3.5205289 0 900551 -3.5205289 -3.5205289 2.192565e-10 -1.9456716e-10 -2.1946596e-10 1.0718026e-09 -3.5205289 0 Loop time of 2.18649 on 1 procs for 543 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52052207427 -3.52052886569 -3.52052886569 Force two-norm initial, final = 0.0139566 1.15919e-13 Force max component initial, final = 0.00910379 7.87797e-14 Final line search alpha, max atom move = 1 7.87797e-14 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8262 | 1.8262 | 1.8262 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070416 | 0.070416 | 0.070416 | 0.0 | 3.22 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.03 Other | | 0.2891 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 900551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900551 -3.5212558 -3.5212558 -49.733517 -8.9881008 -8.2492838 -131.96317 -3.5212558 0 900600 -3.5212779 -3.5212779 0.67898772 -1.5453632 3.2305596 0.35176684 -3.5212779 0 900700 -3.521278 -3.521278 0.12540379 0.082124923 0.11255935 0.18152711 -3.521278 0 900800 -3.521278 -3.521278 0.0042007025 0.013454271 -0.0004699662 -0.00038219771 -3.521278 0 900900 -3.521278 -3.521278 0.00010544771 0.00015159986 0.0001435167 2.1226579e-05 -3.521278 0 900907 -3.521278 -3.521278 6.799545e-08 -3.1093313e-06 -4.4711068e-06 7.7844244e-06 -3.521278 0 Loop time of 1.49497 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52125576377 -3.52127798674 -3.52127798674 Force two-norm initial, final = 0.0122093 9.33993e-09 Force max component initial, final = 0.00970033 2.30309e-09 Final line search alpha, max atom move = 0.5 1.15155e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2675 | 1.2675 | 1.2675 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046373 | 0.046373 | 0.046373 | 0.0 | 3.10 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.03 Other | | 0.1805 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 900907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900907 -3.5204378 -3.5204378 57.199493 -118.15094 138.59122 151.1582 -3.5204378 0 901000 -3.5204669 -3.5204669 0.2313319 0.38470311 0.047016491 0.26227611 -3.5204669 0 901100 -3.5204669 -3.5204669 0.00096920928 0.0022386984 0.0032999523 -0.0026310228 -3.5204669 0 901200 -3.5204669 -3.5204669 1.349271e-06 -1.6472966e-05 6.6477672e-06 1.3873012e-05 -3.5204669 0 901251 -3.5204669 -3.5204669 -8.2234176e-07 5.6567737e-07 -2.4628852e-06 -5.698175e-07 -3.5204669 0 Loop time of 0.957686 on 1 procs for 344 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52043775222 -3.52046688998 -3.52046688998 Force two-norm initial, final = 0.0193482 3.59789e-10 Force max component initial, final = 0.0111098 1.81005e-10 Final line search alpha, max atom move = 1 1.81005e-10 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77869 | 0.77869 | 0.77869 | 0.0 | 81.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044344 | 0.044344 | 0.044344 | 0.0 | 4.63 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.04 Other | | 0.1342 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 901251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901251 -3.5192537 -3.5192537 86.389799 -97.996832 133.41488 223.75135 -3.5192537 0 901300 -3.5193112 -3.5193112 -0.34010093 0.26316661 0.5218501 -1.8053195 -3.5193112 0 901400 -3.5193113 -3.5193113 0.076819064 0.19979371 -0.052019481 0.082682966 -3.5193113 0 901500 -3.5193113 -3.5193113 0.0071682041 -0.010145765 0.037865304 -0.0062149271 -3.5193113 0 901600 -3.5193113 -3.5193113 0.0059257303 0.0019744618 0.0049950022 0.010807727 -3.5193113 0 901700 -3.5193113 -3.5193113 0.0013971799 0.0022396982 0.00144077 0.00051107126 -3.5193113 0 901800 -3.5193113 -3.5193113 -0.00012543506 -0.00019919766 -5.8305973e-05 -0.00011880154 -3.5193113 0 901900 -3.5193113 -3.5193113 6.3286228e-06 6.8461469e-06 3.3965817e-06 8.7431398e-06 -3.5193113 0 901990 -3.5193113 -3.5193113 2.7363301e-08 4.402207e-08 -6.6463386e-08 1.0453122e-07 -3.5193113 0 Loop time of 2.79267 on 1 procs for 739 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51925373084 -3.51931131321 -3.51931131321 Force two-norm initial, final = 0.0238526 2.45433e-11 Force max component initial, final = 0.0164477 7.68357e-12 Final line search alpha, max atom move = 0.5 3.84178e-12 Iterations, force evaluations = 739 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2398 | 2.2398 | 2.2398 | 0.0 | 80.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 5.24 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.03 Other | | 0.4056 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 901990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901990 -3.5180129 -3.5180129 89.964872 -84.2588 114.31583 239.83759 -3.5180129 0 902000 -3.5180666 -3.5180666 -48.964019 -65.842902 -35.261914 -45.78724 -3.5180666 0 902100 -3.5180781 -3.5180781 0.97197482 0.95377241 1.2608609 0.70129121 -3.5180781 0 902200 -3.5180781 -3.5180781 -0.030930427 -0.05929323 -0.04197322 0.0084751692 -3.5180781 0 902300 -3.5180781 -3.5180781 0.00012024142 0.00046456612 0.00049648719 -0.00060032905 -3.5180781 0 902345 -3.5180781 -3.5180781 1.5833883e-06 8.9102897e-05 -0.00014029059 5.5937853e-05 -3.5180781 0 Loop time of 1.32771 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51801293194 -3.51807812919 -3.51807812919 Force two-norm initial, final = 0.0243447 3.46705e-08 Force max component initial, final = 0.0176341 1.03163e-08 Final line search alpha, max atom move = 0.5 5.15815e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 2.08 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.03 Other | | 0.1603 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 902345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902345 -3.5168918 -3.5168918 83.538365 -64.674382 95.221302 220.06818 -3.5168918 0 902400 -3.5169463 -3.5169463 -3.1862658 -10.925498 2.2201883 -0.85348788 -3.5169463 0 902500 -3.5169464 -3.5169464 -0.3195836 -0.021206166 -0.59966377 -0.33788086 -3.5169464 0 902565 -3.5169464 -3.5169464 0.01257754 -0.0046088613 0.027843706 0.014497776 -3.5169464 0 Loop time of 0.849673 on 1 procs for 220 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51689182861 -3.51694639628 -3.51694639628 Force two-norm initial, final = 0.0218875 2.56643e-06 Force max component initial, final = 0.0161844 2.04802e-06 Final line search alpha, max atom move = 1 2.04802e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 2.10 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.03 Other | | 0.09692 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 902565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902565 -3.515986 -3.515986 66.630116 -48.696489 70.429733 178.1571 -3.515986 0 902600 -3.5160216 -3.5160216 1.4486451 -0.52925058 3.2165313 1.6586545 -3.5160216 0 902700 -3.5160221 -3.5160221 0.0056942141 -0.015168465 0.062261506 -0.030010399 -3.5160221 0 902800 -3.5160221 -3.5160221 -0.00022677543 -0.00024595268 -0.00013034249 -0.00030403113 -3.5160221 0 902900 -3.5160221 -3.5160221 -4.3563364e-08 1.331285e-06 -8.1174535e-07 -6.5022979e-07 -3.5160221 0 903000 -3.5160221 -3.5160221 -1.0540064e-08 -1.8897707e-08 -8.6335795e-09 -4.0889065e-09 -3.5160221 0 903047 -3.5160221 -3.5160221 1.0977017e-10 1.9100034e-09 -7.2128905e-10 -8.5940389e-10 -3.5160221 0 Loop time of 1.76683 on 1 procs for 482 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51598596523 -3.51602208643 -3.51602208643 Force two-norm initial, final = 0.0175236 1.77223e-13 Force max component initial, final = 0.013105 1.40533e-13 Final line search alpha, max atom move = 1 1.40533e-13 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050133 | 0.050133 | 0.050133 | 0.0 | 2.84 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.03 Other | | 0.1856 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 903047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903047 -3.5153476 -3.5153476 47.922188 -32.409491 49.148082 127.02797 -3.5153476 0 903100 -3.515366 -3.515366 -0.52312452 -0.52671264 -1.1315608 0.088899877 -3.515366 0 903200 -3.515366 -3.515366 -0.0004273661 -0.007858593 -0.053120805 0.0596973 -3.515366 0 903300 -3.515366 -3.515366 0.0011602962 0.00054511484 0.0036871438 -0.00075136989 -3.515366 0 903400 -3.515366 -3.515366 5.2804621e-07 -1.7410078e-05 -2.7284961e-05 4.6279178e-05 -3.515366 0 903403 -3.515366 -3.515366 3.6732698e-08 -1.6373704e-07 -1.0603413e-06 1.3342765e-06 -3.515366 0 Loop time of 1.3209 on 1 procs for 356 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5153476301 -3.51536597768 -3.51536597768 Force two-norm initial, final = 0.0124001 5.697e-09 Force max component initial, final = 0.00934573 1.20417e-09 Final line search alpha, max atom move = 0.5 6.02087e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095151 | 0.095151 | 0.095151 | 0.0 | 7.20 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.03 Other | | 0.1139 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 903403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903403 -3.515006 -3.515006 26.276099 -16.479548 25.850059 69.457787 -3.515006 0 903500 -3.5150115 -3.5150115 0.023363423 0.046871507 0.049248924 -0.026030161 -3.5150115 0 903572 -3.5150115 -3.5150115 -6.10402e-05 -0.00016507073 0.0002599526 -0.00027800248 -3.5150115 0 Loop time of 0.617683 on 1 procs for 169 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5150059855 -3.51501147516 -3.51501147516 Force two-norm initial, final = 0.00672555 6.24603e-08 Force max component initial, final = 0.00511085 2.04558e-08 Final line search alpha, max atom move = 0.5 1.02279e-08 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5554 | 0.5554 | 0.5554 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 2.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Other | | 0.04904 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 903572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903572 -3.514968 -3.514968 2.575836 -3.6263803 2.8963859 8.4575025 -3.514968 0 903600 -3.5149681 -3.5149681 0.37080492 0.86630358 0.78527268 -0.53916151 -3.5149681 0 903700 -3.5149681 -3.5149681 -0.00037343626 0.00073447484 -0.001218017 -0.00063676662 -3.5149681 0 903800 -3.5149681 -3.5149681 5.5092174e-07 -2.3630667e-06 1.2008144e-06 2.8150176e-06 -3.5149681 0 903900 -3.5149681 -3.5149681 -2.0876068e-09 -1.3061036e-09 -2.7398968e-09 -2.21682e-09 -3.5149681 0 903903 -3.5149681 -3.5149681 -1.4355847e-09 -2.4976803e-09 -2.9116348e-10 -1.5179103e-09 -3.5149681 0 Loop time of 1.2022 on 1 procs for 331 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 = -3.51496799513 -3.51496808901 -3.51496808901 Force two-norm initial, final = 0.000867596 2.32597e-13 Force max component initial, final = 0.000622367 1.838e-13 Final line search alpha, max atom move = 1 1.838e-13 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054777 | 0.054777 | 0.054777 | 0.0 | 4.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.03 Other | | 0.1178 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 903903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903903 -3.5152347 -3.5152347 -19.583772 10.731936 -18.352917 -51.130335 -3.5152347 0 904000 -3.5152376 -3.5152376 -0.0034529527 0.082376584 -0.065486533 -0.027248909 -3.5152376 0 904100 -3.5152376 -3.5152376 -1.5274053e-05 -0.0001093894 -3.4420437e-05 9.7987679e-05 -3.5152376 0 904164 -3.5152376 -3.5152376 2.1811229e-06 1.5609837e-06 1.3980333e-06 3.5843517e-06 -3.5152376 0 Loop time of 0.996455 on 1 procs for 261 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5152346682 -3.51523761508 -3.51523761508 Force two-norm initial, final = 0.00487326 3.10163e-10 Force max component initial, final = 0.00376258 2.63767e-10 Final line search alpha, max atom move = 1 2.63767e-10 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84767 | 0.84767 | 0.84767 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07408 | 0.07408 | 0.07408 | 0.0 | 7.43 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.03 Other | | 0.07434 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 904164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904164 -3.5157989 -3.5157989 -38.225209 28.342089 -38.432513 -104.5852 -3.5157989 0 904200 -3.5158117 -3.5158117 3.8395635 2.2505865 1.7356839 7.5324199 -3.5158117 0 904300 -3.515812 -3.515812 0.29543788 0.57806696 0.025814146 0.28243254 -3.515812 0 904400 -3.515812 -3.515812 0.00041657573 0.0017746352 0.00060443953 -0.0011293475 -3.515812 0 904500 -3.515812 -3.515812 1.5849998e-05 9.8110199e-06 3.1858703e-05 5.8802722e-06 -3.515812 0 904537 -3.515812 -3.515812 -1.4066244e-06 -8.9788274e-07 -1.5009458e-06 -1.8210445e-06 -3.515812 0 Loop time of 1.35565 on 1 procs for 373 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51579888522 -3.51581203492 -3.51581203492 Force two-norm initial, final = 0.0101749 8.35353e-10 Force max component initial, final = 0.00769579 1.95794e-10 Final line search alpha, max atom move = 0.5 9.78972e-11 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056085 | 0.056085 | 0.056085 | 0.0 | 4.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.03 Other | | 0.1789 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 904537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904537 -3.5166395 -3.5166395 -57.717449 41.067294 -59.401249 -154.81839 -3.5166395 0 904600 -3.5166686 -3.5166686 0.76225773 0.53309265 1.5419203 0.21176026 -3.5166686 0 904700 -3.5166686 -3.5166686 0.010110158 0.0082351476 0.025169981 -0.0030746548 -3.5166686 0 904800 -3.5166686 -3.5166686 1.2921528e-05 -6.6547035e-05 5.0441055e-05 5.4870565e-05 -3.5166686 0 904899 -3.5166686 -3.5166686 -2.3523732e-10 -1.5984256e-09 5.2090353e-09 -4.3163217e-09 -3.5166686 0 Loop time of 1.31695 on 1 procs for 362 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51663945206 -3.51666856965 -3.51666856965 Force two-norm initial, final = 0.0150887 1.02834e-11 Force max component initial, final = 0.0113909 2.78439e-12 Final line search alpha, max atom move = 0.5 1.3922e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 2.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.03 Other | | 0.1018 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 904899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904899 -3.5177098 -3.5177098 -71.808177 55.567258 -78.622807 -192.36898 -3.5177098 0 904900 -3.5177142 -3.5177142 69.686863 74.833895 56.301505 77.925189 -3.5177142 0 905000 -3.5177562 -3.5177562 0.047012164 -0.08838949 0.020540076 0.20888591 -3.5177562 0 905100 -3.5177562 -3.5177562 -0.02966106 -0.036856667 -0.022586346 -0.029540168 -3.5177562 0 905200 -3.5177562 -3.5177562 -3.862121e-06 -0.0001405694 0.00026360276 -0.00013461973 -3.5177562 0 905300 -3.5177562 -3.5177562 -1.8274348e-06 -1.9763231e-06 -2.4349677e-06 -1.0710137e-06 -3.5177562 0 905400 -3.5177562 -3.5177562 -5.9510557e-08 -1.2325651e-07 -2.9030131e-08 -2.624503e-08 -3.5177562 0 Loop time of 1.93515 on 1 procs for 501 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51770980387 -3.51775621171 -3.51775621171 Force two-norm initial, final = 0.0189929 1.12282e-11 Force max component initial, final = 0.0141513 9.0644e-12 Final line search alpha, max atom move = 1 9.0644e-12 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 81.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 2.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.03 Other | | 0.3203 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 905400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905400 -3.5189244 -3.5189244 -81.558869 70.82798 -97.493103 -218.01148 -3.5189244 0 905500 -3.5189837 -3.5189837 -1.4158023 -1.4728961 -1.9928184 -0.7816925 -3.5189837 0 905600 -3.5189838 -3.5189838 0.023274194 0.18439545 0.11722795 -0.23180082 -3.5189838 0 905700 -3.5189838 -3.5189838 0.028543164 0.0092051023 0.029490033 0.046934357 -3.5189838 0 905800 -3.5189838 -3.5189838 0.00019158338 2.0474003e-05 0.00045251845 0.00010175767 -3.5189838 0 905900 -3.5189838 -3.5189838 1.2501315e-06 6.9328583e-07 2.1721209e-06 8.849877e-07 -3.5189838 0 906000 -3.5189838 -3.5189838 3.1237909e-09 4.5148732e-09 7.3648811e-11 4.7828507e-09 -3.5189838 0 906017 -3.5189838 -3.5189838 1.579952e-09 3.0272132e-09 1.4847655e-09 2.2787719e-10 -3.5189838 0 Loop time of 2.27652 on 1 procs for 617 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 = -3.51892444264 -3.5189837954 -3.5189837954 Force two-norm initial, final = 0.0217868 3.72426e-13 Force max component initial, final = 0.0160343 2.22562e-13 Final line search alpha, max atom move = 1 2.22562e-13 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9287 | 1.9287 | 1.9287 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 4.90 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.03 Other | | 0.2355 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 906017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906017 -3.5201391 -3.5201391 -80.284324 87.189007 -114.27268 -213.7693 -3.5201391 0 906100 -3.5201973 -3.5201973 0.018126971 0.053553475 -0.27593132 0.27675876 -3.5201973 0 906200 -3.5201973 -3.5201973 0.00023676494 0.00027861191 0.0015156949 -0.001084012 -3.5201973 0 906300 -3.5201973 -3.5201973 -4.2849073e-07 -6.3068953e-06 1.6682296e-06 3.3531935e-06 -3.5201973 0 906400 -3.5201973 -3.5201973 -1.0359944e-08 -1.2080191e-09 -9.0735099e-09 -2.0798303e-08 -3.5201973 0 906494 -3.5201973 -3.5201973 5.6778769e-12 2.8072347e-09 -1.2075797e-09 -1.5826214e-09 -3.5201973 0 Loop time of 1.8108 on 1 procs for 477 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52013909491 -3.5201972771 -3.5201972771 Force two-norm initial, final = 0.0222299 3.26386e-13 Force max component initial, final = 0.0157186 2.06332e-13 Final line search alpha, max atom move = 1 2.06332e-13 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05371 | 0.05371 | 0.05371 | 0.0 | 2.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.03 Other | | 0.2616 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 906494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906494 -3.5211169 -3.5211169 -62.115218 105.90871 -126.17387 -166.08049 -3.5211169 0 906500 -3.5211447 -3.5211447 -41.574089 -117.29527 -24.101154 16.674156 -3.5211447 0 906600 -3.5211541 -3.5211541 0.8315792 1.4642839 0.28778869 0.74266502 -3.5211541 0 906700 -3.5211541 -3.5211541 0.011473254 -0.0049578222 0.031696027 0.0076815571 -3.5211541 0 906800 -3.5211541 -3.5211541 2.5113316e-05 -0.00045941057 -0.00085853015 0.0013932807 -3.5211541 0 906900 -3.5211541 -3.5211541 2.4803387e-07 1.0172526e-07 5.6012005e-07 8.2256313e-08 -3.5211541 0 906903 -3.5211541 -3.5211541 -2.4707978e-07 -3.8641933e-07 -2.1721702e-07 -1.37603e-07 -3.5211541 0 Loop time of 1.52614 on 1 procs for 409 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52111686861 -3.52115410377 -3.52115410377 Force two-norm initial, final = 0.01953 4.08115e-11 Force max component initial, final = 0.0122093 2.83955e-11 Final line search alpha, max atom move = 1 2.83955e-11 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 80.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080904 | 0.080904 | 0.080904 | 0.0 | 5.30 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.03 Other | | 0.2105 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 906903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906903 -3.521537 -3.521537 -25.335102 123.28422 -129.96417 -69.325362 -3.521537 0 907000 -3.5215455 -3.5215455 0.11242656 0.13741325 -0.10465131 0.30451775 -3.5215455 0 907100 -3.5215455 -3.5215455 -0.0015912533 -0.0024269667 -0.0035355468 0.0011887536 -3.5215455 0 907200 -3.5215455 -3.5215455 -1.0396287e-05 -1.1666443e-05 -1.1689336e-05 -7.8330823e-06 -3.5215455 0 907300 -3.5215455 -3.5215455 -5.577072e-07 -1.5412449e-06 -1.7033208e-08 -1.1484348e-07 -3.5215455 0 907340 -3.5215455 -3.5215455 -2.2857093e-07 3.9357121e-08 -1.5874803e-07 -5.6632188e-07 -3.5215455 0 Loop time of 1.61312 on 1 procs for 437 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.521537043 -3.52154554498 -3.52154554498 Force two-norm initial, final = 0.0146438 4.39646e-11 Force max component initial, final = 0.0095526 4.16268e-11 Final line search alpha, max atom move = 1 4.16268e-11 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060945 | 0.060945 | 0.060945 | 0.0 | 3.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.03 Other | | 0.2087 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 907340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907340 -3.5210739 -3.5210739 31.607838 134.01344 -122.87138 83.681456 -3.5210739 0 907400 -3.5210846 -3.5210846 0.25457111 0.84090495 0.39837553 -0.47556714 -3.5210846 0 907500 -3.5210846 -3.5210846 0.0027287781 0.013264234 -0.0055168229 0.00043892295 -3.5210846 0 907600 -3.5210846 -3.5210846 1.4830997e-05 4.9952492e-05 -6.4575184e-05 5.9115683e-05 -3.5210846 0 907648 -3.5210846 -3.5210846 2.1832729e-07 1.7561593e-06 -2.0099988e-06 9.0882139e-07 -3.5210846 0 Loop time of 1.15642 on 1 procs for 308 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52107387389 -3.52108463633 -3.52108463633 Force two-norm initial, final = 0.0154432 3.27814e-10 Force max component initial, final = 0.00984957 1.47779e-10 Final line search alpha, max atom move = 1 1.47779e-10 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87359 | 0.87359 | 0.87359 | 0.0 | 75.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063736 | 0.063736 | 0.063736 | 0.0 | 5.51 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.03 Other | | 0.2187 | | | 18.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 907648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907648 -3.5195683 -3.5195683 101.18598 133.75948 -104.05008 273.84854 -3.5195683 0 907700 -3.5196547 -3.5196547 -3.4934942 -0.87432868 2.2195109 -11.825665 -3.5196547 0 907800 -3.5196556 -3.5196556 -0.52727991 -0.73176488 -0.18922901 -0.66084583 -3.5196556 0 907900 -3.5196556 -3.5196556 -0.088153856 -0.12046441 -0.056718797 -0.087278355 -3.5196556 0 908000 -3.5196556 -3.5196556 0.020460584 0.0080448076 0.0344458 0.018891146 -3.5196556 0 908004 -3.5196556 -3.5196556 -9.4240985e-06 -4.926444e-05 1.7875364e-05 3.1167808e-06 -3.5196556 0 Loop time of 1.37669 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51956832209 -3.51965557533 -3.51965557533 Force two-norm initial, final = 0.0282111 6.13262e-07 Force max component initial, final = 0.0201286 1.2295e-07 Final line search alpha, max atom move = 0.5 6.14748e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07272 | 0.07272 | 0.07272 | 0.0 | 5.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.03 Other | | 0.1048 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 908004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908004 -3.5171704 -3.5171704 167.26135 118.29291 -78.277589 461.76873 -3.5171704 0 908100 -3.5173969 -3.5173969 0.49905128 -0.024589689 0.68601844 0.83572509 -3.5173969 0 908200 -3.5173969 -3.5173969 -0.082485306 -0.11044289 -0.054508864 -0.082504164 -3.5173969 0 908300 -3.5173969 -3.5173969 -2.6282885e-05 -5.5773123e-05 7.4283009e-06 -3.0503834e-05 -3.5173969 0 908400 -3.5173969 -3.5173969 2.1091631e-06 4.3294086e-06 3.3786823e-06 -1.3806017e-06 -3.5173969 0 908416 -3.5173969 -3.5173969 8.6855587e-07 -1.2628676e-06 1.5765695e-06 2.2919657e-06 -3.5173969 0 Loop time of 1.55903 on 1 procs for 412 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51717038184 -3.5173968977 -3.5173968977 Force two-norm initial, final = 0.0437057 4.87122e-10 Force max component initial, final = 0.0339499 1.68489e-10 Final line search alpha, max atom move = 1 1.68489e-10 Iterations, force evaluations = 412 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046711 | 0.046711 | 0.046711 | 0.0 | 3.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.03 Other | | 0.1582 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 908416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908416 -3.5142659 -3.5142659 211.04283 89.644103 -53.182926 596.6673 -3.5142659 0 908500 -3.5146235 -3.5146235 -0.70748568 -0.9891151 -0.70029983 -0.43304211 -3.5146235 0 908600 -3.5146236 -3.5146236 0.031583017 0.08735007 0.025570987 -0.018172005 -3.5146236 0 908700 -3.5146236 -3.5146236 3.8931329e-05 -0.00012838133 -0.00010437593 0.00034955125 -3.5146236 0 908702 -3.5146236 -3.5146236 -3.8980628e-05 8.4073429e-06 -5.8515524e-05 -6.6833703e-05 -3.5146236 0 Loop time of 1.07472 on 1 procs for 286 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 = -3.51426590757 -3.51462358234 -3.51462358234 Force two-norm initial, final = 0.0551683 9.81511e-09 Force max component initial, final = 0.0438862 4.91518e-09 Final line search alpha, max atom move = 1 4.91518e-09 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93665 | 0.93665 | 0.93665 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.06 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.03 Other | | 0.1155 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 908702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908702 -3.5112424 -3.5112424 229.53958 58.78736 -32.605901 662.43727 -3.5112424 0 908800 -3.5116657 -3.5116657 -0.38695219 4.0210297 -5.5594549 0.37756868 -3.5116657 0 908900 -3.511666 -3.511666 0.33398799 1.1557095 0.49162489 -0.64537046 -3.511666 0 909000 -3.511666 -3.511666 0.074342474 0.083605253 0.097077503 0.042344665 -3.511666 0 909100 -3.511666 -3.511666 -0.00030973927 -0.00028065025 -0.00017334615 -0.00047522141 -3.511666 0 909200 -3.511666 -3.511666 -3.9330816e-06 -4.8373589e-06 -9.3404244e-06 2.3785386e-06 -3.511666 0 909223 -3.511666 -3.511666 3.0094357e-06 1.3233638e-06 1.5187317e-06 6.1862117e-06 -3.511666 0 Loop time of 1.98123 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 = -3.51124240445 -3.51166598216 -3.51166598216 Force two-norm initial, final = 0.0606133 4.84224e-10 Force max component initial, final = 0.0487504 4.55214e-10 Final line search alpha, max atom move = 1 4.55214e-10 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6193 | 1.6193 | 1.6193 | 0.0 | 81.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081866 | 0.081866 | 0.081866 | 0.0 | 4.13 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.03 Other | | 0.2794 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 909223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909223 -3.5083496 -3.5083496 225.92795 26.282532 -18.210464 669.7118 -3.5083496 0 909300 -3.5087737 -3.5087737 3.7873625 -0.30052412 7.0892446 4.573367 -3.5087737 0 909400 -3.5087738 -3.5087738 0.10036612 0.043123474 0.15872836 0.099246536 -3.5087738 0 909500 -3.5087738 -3.5087738 0.00046680325 0.00056871118 0.00068688518 0.00014481339 -3.5087738 0 909580 -3.5087738 -3.5087738 1.0006434e-08 1.0125219e-07 -5.8836765e-07 5.1713477e-07 -3.5087738 0 Loop time of 1.36922 on 1 procs for 357 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50834961979 -3.50877380162 -3.50877380162 Force two-norm initial, final = 0.0608364 2.03483e-09 Force max component initial, final = 0.0493158 3.84115e-10 Final line search alpha, max atom move = 0.5 1.92058e-10 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053842 | 0.053842 | 0.053842 | 0.0 | 3.93 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.03 Other | | 0.1932 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 909580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909580 -3.5057178 -3.5057178 209.7959 2.3591053 -9.2182126 636.24682 -3.5057178 0 909600 -3.5060614 -3.5060614 -44.437021 -124.1654 21.887701 -31.033358 -3.5060614 0 909700 -3.5060948 -3.5060948 -1.0892915 0.13717594 -3.3528082 -0.052242264 -3.5060948 0 909800 -3.5060949 -3.5060949 0.083316528 0.22721107 -0.076988348 0.099726862 -3.5060949 0 909900 -3.5060949 -3.5060949 0.011157129 0.0092164298 0.012717651 0.011537307 -3.5060949 0 910000 -3.5060949 -3.5060949 0.0010770879 0.0012839523 0.0011951594 0.0007521521 -3.5060949 0 910001 -3.5060949 -3.5060949 -0.00010211638 -9.8532931e-05 -0.0001598948 -4.7921424e-05 -3.5060949 0 Loop time of 1.54894 on 1 procs for 421 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5057177647 -3.50609488567 -3.50609488567 Force two-norm initial, final = 0.057493 4.70931e-08 Force max component initial, final = 0.0468814 1.17882e-08 Final line search alpha, max atom move = 1 1.17882e-08 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 79.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059977 | 0.059977 | 0.059977 | 0.0 | 3.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.03 Other | | 0.2526 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109146 ave 109146 max 109146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109146 Ave neighs/atom = 940.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 910001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910001 -3.5033892 -3.5033892 190.05778 -9.2572823 -3.7357667 583.1664 -3.5033892 0 910100 -3.503703 -3.503703 1.7425103 2.3304129 1.9900166 0.90710141 -3.503703 0 910200 -3.5037031 -3.5037031 0.88214519 0.95801992 0.75384447 0.93457117 -3.5037031 0 910300 -3.5037031 -3.5037031 0.010570395 0.017795281 0.015179415 -0.0012635105 -3.5037031 0 910359 -3.5037031 -3.5037031 0.00026032406 0.00053256828 -5.6216876e-05 0.00030462078 -3.5037031 0 Loop time of 1.3161 on 1 procs for 358 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50338922007 -3.50370309446 -3.50370309446 Force two-norm initial, final = 0.0523907 3.47399e-07 Force max component initial, final = 0.0429966 8.32254e-08 Final line search alpha, max atom move = 0.5 4.16127e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058228 | 0.058228 | 0.058228 | 0.0 | 4.42 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.012635 | 0.012635 | 0.012635 | 0.0 | 0.96 Other | | 0.1294 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109130 ave 109130 max 109130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109130 Ave neighs/atom = 940.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 910359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910359 -3.5013807 -3.5013807 167.37612 -16.212866 -0.66377497 519.00499 -3.5013807 0 910400 -3.5016254 -3.5016254 8.2977935 27.029338 33.450705 -35.586662 -3.5016254 0 910500 -3.5016273 -3.5016273 -0.07930608 0.041263944 0.027017699 -0.30619988 -3.5016273 0 910600 -3.5016273 -3.5016273 -0.00044477115 -0.0011350446 0.00018422549 -0.00038349435 -3.5016273 0 910700 -3.5016273 -3.5016273 -8.355711e-06 -2.1189022e-05 1.3288812e-05 -1.7166923e-05 -3.5016273 0 910800 -3.5016273 -3.5016273 3.5826768e-06 2.6568541e-06 5.3658379e-06 2.7253384e-06 -3.5016273 0 910900 -3.5016273 -3.5016273 1.2104284e-07 2.1337975e-07 5.3845347e-08 9.5903426e-08 -3.5016273 0 911000 -3.5016273 -3.5016273 -3.9279507e-10 6.533908e-10 -1.8800314e-09 4.8255377e-11 -3.5016273 0 911032 -3.5016273 -3.5016273 1.3143863e-09 5.2134873e-10 3.09177e-09 3.3004023e-10 -3.5016273 0 Loop time of 2.53724 on 1 procs for 673 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50138065235 -3.50162727694 -3.50162727694 Force two-norm initial, final = 0.046349 2.49275e-13 Force max component initial, final = 0.0382883 2.28196e-13 Final line search alpha, max atom move = 1 2.28196e-13 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1772 | 2.1772 | 2.1772 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092495 | 0.092495 | 0.092495 | 0.0 | 3.65 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.03 Other | | 0.2665 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 911032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911032 -3.4996828 -3.4996828 139.99318 -23.003057 0.17337857 442.80922 -3.4996828 0 911100 -3.4998652 -3.4998652 -1.9172382 -0.77415035 -3.5013019 -1.4762623 -3.4998652 0 911200 -3.4998653 -3.4998653 -0.13468451 0.03984457 -0.30445115 -0.13944695 -3.4998653 0 911300 -3.4998653 -3.4998653 -0.017471956 -0.037316192 -0.012724774 -0.0023749022 -3.4998653 0 911400 -3.4998653 -3.4998653 -0.0026336489 -0.0023827224 0.006859235 -0.012377459 -3.4998653 0 911500 -3.4998653 -3.4998653 -0.00050897778 -0.00031836981 -0.000543986 -0.00066457755 -3.4998653 0 911600 -3.4998653 -3.4998653 5.3713595e-06 3.4431299e-06 6.6162646e-06 6.0546839e-06 -3.4998653 0 911700 -3.4998653 -3.4998653 -1.7512056e-07 -4.2384109e-07 -2.5006552e-07 1.4854494e-07 -3.4998653 0 911757 -3.4998653 -3.4998653 -4.3442224e-08 -5.7537639e-09 1.2461798e-09 -1.2581909e-07 -3.4998653 0 Loop time of 2.72049 on 1 procs for 725 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4996827663 -3.49986531939 -3.49986531939 Force two-norm initial, final = 0.0394995 1.12622e-11 Force max component initial, final = 0.0326845 9.28691e-12 Final line search alpha, max atom move = 1 9.28691e-12 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2815 | 2.2815 | 2.2815 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14416 | 0.14416 | 0.14416 | 0.0 | 5.30 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Other | | 0.2939 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108914 ave 108914 max 108914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108914 Ave neighs/atom = 938.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 911757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911757 -3.4982758 -3.4982758 114.95413 -25.373317 0.68714029 369.54858 -3.4982758 0 911800 -3.4984013 -3.4984013 8.3601085 -0.007900715 25.40014 -0.31191326 -3.4984013 0 911900 -3.4984045 -3.4984045 1.2246349 1.5205262 -0.0014075895 2.1547862 -3.4984045 0 912000 -3.4984046 -3.4984046 0.11450008 0.20885298 0.23994827 -0.10530103 -3.4984046 0 912100 -3.4984046 -3.4984046 0.0047008025 -0.00016638118 -0.0033566601 0.017625449 -3.4984046 0 912200 -3.4984046 -3.4984046 -9.0625682e-05 2.2721465e-06 -0.00029196386 1.7814664e-05 -3.4984046 0 912300 -3.4984046 -3.4984046 -1.108656e-05 -1.5698581e-05 -2.7860923e-05 1.0299824e-05 -3.4984046 0 912400 -3.4984046 -3.4984046 -7.546762e-08 -2.3472079e-07 -4.2732558e-09 1.2591188e-08 -3.4984046 0 912482 -3.4984046 -3.4984046 -4.340242e-10 -1.5261671e-08 -9.3219054e-09 2.3281504e-08 -3.4984046 0 Loop time of 2.75506 on 1 procs for 725 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 = -3.4982758392 -3.4984045608 -3.4984045608 Force two-norm initial, final = 0.0328947 2.35569e-12 Force max component initial, final = 0.0272897 1.71925e-12 Final line search alpha, max atom move = 1 1.71925e-12 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4166 | 2.4166 | 2.4166 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071632 | 0.071632 | 0.071632 | 0.0 | 2.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.03 Other | | 0.2658 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108866 ave 108866 max 108866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108866 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 912482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912482 -3.4971453 -3.4971453 91.440848 -24.949249 1.4193502 297.85244 -3.4971453 0 912500 -3.4972234 -3.4972234 -0.62119363 3.0302223 -8.42334 3.5295367 -3.4972234 0 912600 -3.49723 -3.49723 0.006337302 0.20518497 0.16642374 -0.3525968 -3.49723 0 912700 -3.49723 -3.49723 0.017695227 0.022215924 0.029595729 0.0012740291 -3.49723 0 912800 -3.49723 -3.49723 8.4007524e-05 -0.00023550244 -0.00015863776 0.00064616277 -3.49723 0 912849 -3.49723 -3.49723 2.5800456e-06 1.4275339e-05 -1.4025454e-05 7.4902525e-06 -3.49723 0 Loop time of 1.37218 on 1 procs for 367 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49714529704 -3.49723002685 -3.49723002685 Force two-norm initial, final = 0.0264783 4.54939e-09 Force max component initial, final = 0.022004 1.05497e-09 Final line search alpha, max atom move = 0.5 5.27487e-10 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 79.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072259 | 0.072259 | 0.072259 | 0.0 | 5.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.03 Other | | 0.2054 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108858 ave 108858 max 108858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108858 Ave neighs/atom = 938.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 912849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912849 -3.4962755 -3.4962755 71.907157 -17.809886 3.1936945 230.33766 -3.4962755 0 912900 -3.4963265 -3.4963265 1.1471003 0.52695929 0.05262307 2.8617187 -3.4963265 0 913000 -3.4963267 -3.4963267 -0.01742158 0.067023031 -0.13817767 0.018889896 -3.4963267 0 913100 -3.4963267 -3.4963267 -0.00068703951 3.7197164e-05 0.0036270033 -0.005725319 -3.4963267 0 913200 -3.4963267 -3.4963267 0.00054846938 0.00050822871 0.00056277697 0.00057440245 -3.4963267 0 913205 -3.4963267 -3.4963267 9.6578161e-07 5.2669822e-06 3.5775701e-07 -2.7273944e-06 -3.4963267 0 Loop time of 1.3386 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49627545864 -3.49632666554 -3.49632666554 Force two-norm initial, final = 0.0204114 3.17663e-08 Force max component initial, final = 0.0170218 7.27015e-09 Final line search alpha, max atom move = 0.5 3.63508e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04328 | 0.04328 | 0.04328 | 0.0 | 3.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.03 Other | | 0.1734 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108770 ave 108770 max 108770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108770 Ave neighs/atom = 937.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 913205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913205 -3.4956539 -3.4956539 49.320267 -14.669098 0.35191261 162.27799 -3.4956539 0 913300 -3.4956801 -3.4956801 -0.32009118 0.12023816 -0.68977801 -0.39073369 -3.4956801 0 913400 -3.4956801 -3.4956801 -8.7125599e-05 1.8330869e-05 -0.00040703912 0.00012733145 -3.4956801 0 913500 -3.4956801 -3.4956801 -4.9014726e-07 -6.6245147e-07 -4.0896138e-07 -3.9902893e-07 -3.4956801 0 913563 -3.4956801 -3.4956801 7.0862611e-10 3.5758254e-09 -2.7310009e-08 2.5860062e-08 -3.4956801 0 Loop time of 1.30654 on 1 procs for 358 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49565388484 -3.49568005794 -3.49568005794 Force two-norm initial, final = 0.0144075 3.93599e-12 Force max component initial, final = 0.0119954 2.01905e-12 Final line search alpha, max atom move = 1 2.01905e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1246 | 1.1246 | 1.1246 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07953 | 0.07953 | 0.07953 | 0.0 | 6.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.03 Other | | 0.1019 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 913563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913563 -3.495273 -3.495273 28.855165 -10.387628 -1.1530745 98.106196 -3.495273 0 913600 -3.4952827 -3.4952827 8.806304 11.72809 10.32511 4.3657121 -3.4952827 0 913700 -3.4952829 -3.4952829 0.053678287 0.18031823 -0.19720794 0.17792457 -3.4952829 0 913800 -3.4952829 -3.4952829 0.00057929629 -0.00026556837 0.00086007662 0.0011433806 -3.4952829 0 913900 -3.4952829 -3.4952829 2.5595768e-05 1.193586e-05 2.4807899e-05 4.0043544e-05 -3.4952829 0 913927 -3.4952829 -3.4952829 1.0806677e-06 3.6472477e-06 -1.2649245e-06 8.5968005e-07 -3.4952829 0 Loop time of 1.3663 on 1 procs for 364 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49527302026 -3.49528286944 -3.49528286944 Force two-norm initial, final = 0.00873682 3.93143e-10 Force max component initial, final = 0.00725322 2.69682e-10 Final line search alpha, max atom move = 1 2.69682e-10 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 2.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.03 Other | | 0.147 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108698 ave 108698 max 108698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108698 Ave neighs/atom = 937.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 913927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913927 -3.4951261 -3.4951261 12.709137 -0.84892128 -0.60179196 39.578124 -3.4951261 0 914000 -3.4951277 -3.4951277 0.026248482 0.15825474 0.168693 -0.24820229 -3.4951277 0 914100 -3.4951277 -3.4951277 -0.0025011301 0.0016406409 0.0017988475 -0.010942879 -3.4951277 0 914159 -3.4951277 -3.4951277 -0.00017312791 -0.00071994083 -0.00078036971 0.0009809268 -3.4951277 0 Loop time of 0.864585 on 1 procs for 232 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49512610305 -3.49512767099 -3.49512767099 Force two-norm initial, final = 0.00347882 1.40009e-07 Force max component initial, final = 0.00292643 7.25305e-08 Final line search alpha, max atom move = 1 7.25305e-08 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67008 | 0.67008 | 0.67008 | 0.0 | 77.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087168 | 0.087168 | 0.087168 | 0.0 | 10.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Other | | 0.107 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 914159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914159 -3.4952105 -3.4952105 -6.278958 1.7175141 -0.0906373 -20.463751 -3.4952105 0 914200 -3.495211 -3.495211 -0.81433459 -0.78330968 -1.2715737 -0.38812035 -3.495211 0 914300 -3.495211 -3.495211 -8.7184708e-05 -0.0003477562 0.00035008364 -0.00026388156 -3.495211 0 914400 -3.495211 -3.495211 -1.2435572e-05 -7.1504069e-06 -1.8826202e-05 -1.1330108e-05 -3.495211 0 914500 -3.495211 -3.495211 2.8012628e-07 3.3558201e-07 3.703183e-08 4.6776502e-07 -3.495211 0 914518 -3.495211 -3.495211 -8.1554088e-10 -8.3083781e-09 8.0538827e-09 -2.1921272e-09 -3.495211 0 Loop time of 1.3387 on 1 procs for 359 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49521052749 -3.49521095929 -3.49521095929 Force two-norm initial, final = 0.00180716 2.39075e-12 Force max component initial, final = 0.00151317 6.1434e-13 Final line search alpha, max atom move = 0.5 3.0717e-13 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1336 | 1.1336 | 1.1336 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043172 | 0.043172 | 0.043172 | 0.0 | 3.22 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.03 Other | | 0.1614 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 914518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914518 -3.4955261 -3.4955261 -23.660277 6.3771353 -0.50669927 -76.851268 -3.4955261 0 914600 -3.4955324 -3.4955324 0.10210272 0.098044279 -0.00021088143 0.20847475 -3.4955324 0 914700 -3.4955324 -3.4955324 0.0043534964 0.0023320316 -0.013441816 0.024170274 -3.4955324 0 914800 -3.4955324 -3.4955324 -9.4271016e-07 -5.386371e-06 -8.6977592e-06 1.1256e-05 -3.4955324 0 914900 -3.4955324 -3.4955324 -1.5603642e-06 -1.5868607e-06 -2.5609093e-06 -5.3332253e-07 -3.4955324 0 915000 -3.4955324 -3.4955324 -2.5149718e-09 -1.5277392e-09 -2.9674726e-09 -3.0497035e-09 -3.4955324 0 915021 -3.4955324 -3.4955324 2.1281392e-09 1.0818567e-09 6.9328966e-10 4.6092711e-09 -3.4955324 0 Loop time of 1.8106 on 1 procs for 503 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 = -3.49552606022 -3.49553244727 -3.49553244727 Force two-norm initial, final = 0.00682887 4.11414e-13 Force max component initial, final = 0.00568256 3.40819e-13 Final line search alpha, max atom move = 1 3.40819e-13 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 81.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053106 | 0.053106 | 0.053106 | 0.0 | 2.93 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.2774 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 915021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915021 -3.4960809 -3.4960809 -42.056577 11.002706 -1.4070603 -135.76538 -3.4960809 0 915100 -3.4961006 -3.4961006 0.15404021 0.25527312 0.16111301 0.045734506 -3.4961006 0 915200 -3.4961006 -3.4961006 0.0017899108 0.0021933347 0.0025668366 0.00060956124 -3.4961006 0 915300 -3.4961006 -3.4961006 8.4080847e-05 -5.780158e-05 6.9909441e-05 0.00024013468 -3.4961006 0 915393 -3.4961006 -3.4961006 -1.252239e-08 -3.9542846e-08 -4.5035199e-08 4.7010874e-08 -3.4961006 0 Loop time of 1.34266 on 1 procs for 372 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49608089219 -3.49610058303 -3.49610058303 Force two-norm initial, final = 0.0119882 9.69924e-12 Force max component initial, final = 0.0100379 3.47575e-12 Final line search alpha, max atom move = 1 3.47575e-12 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047702 | 0.047702 | 0.047702 | 0.0 | 3.55 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.03 Other | | 0.1487 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 915393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915393 -3.4968826 -3.4968826 -58.446426 16.179541 -1.8293048 -189.68951 -3.4968826 0 915400 -3.4969146 -3.4969146 -0.022455026 12.155289 -49.77305 37.550396 -3.4969146 0 915500 -3.4969224 -3.4969224 -0.25607189 -0.21134515 -0.044313947 -0.51255658 -3.4969224 0 915600 -3.4969225 -3.4969225 -0.00052068807 0.0025383994 -0.0038341904 -0.00026627324 -3.4969225 0 915700 -3.4969225 -3.4969225 -0.00028247135 0.00065894693 -0.0012626472 -0.0002437138 -3.4969225 0 915759 -3.4969225 -3.4969225 -2.2549253e-05 -0.00023050269 -0.00016183609 0.00032469102 -3.4969225 0 Loop time of 1.3912 on 1 procs for 366 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49688259681 -3.49692245291 -3.49692245291 Force two-norm initial, final = 0.0168253 3.31927e-08 Force max component initial, final = 0.0140224 2.40019e-08 Final line search alpha, max atom move = 1 2.40019e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 80.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080896 | 0.080896 | 0.080896 | 0.0 | 5.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Other | | 0.1966 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108850 ave 108850 max 108850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108850 Ave neighs/atom = 938.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 915759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915759 -3.4979431 -3.4979431 -76.077934 18.836423 -0.91495849 -246.15527 -3.4979431 0 915800 -3.4980106 -3.4980106 12.939007 18.96517 21.935194 -2.0833435 -3.4980106 0 915900 -3.498011 -3.498011 0.0079147949 -0.018652115 0.04959636 -0.0071998608 -3.498011 0 915983 -3.498011 -3.498011 0.0013907415 0.00024837238 -0.00052271537 0.0044465674 -3.498011 0 Loop time of 0.839894 on 1 procs for 224 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49794314363 -3.49801097498 -3.49801097498 Force two-norm initial, final = 0.0218122 3.35387e-07 Force max component initial, final = 0.0181922 3.28624e-07 Final line search alpha, max atom move = 1 3.28624e-07 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68928 | 0.68928 | 0.68928 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037485 | 0.037485 | 0.037485 | 0.0 | 4.46 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.03 Other | | 0.1128 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 915983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915983 -3.4992768 -3.4992768 -94.612338 19.082001 -1.6442019 -301.27481 -3.4992768 0 916000 -3.4993714 -3.4993714 -0.9278711 8.0795123 -16.067541 5.204415 -3.4993714 0 916100 -3.4993805 -3.4993805 0.079118186 0.13560896 0.14664542 -0.044899823 -3.4993805 0 916200 -3.4993805 -3.4993805 0.00069597302 -7.8688907e-05 -8.5867564e-05 0.0022524755 -3.4993805 0 916300 -3.4993805 -3.4993805 -2.6194003e-05 -4.3976596e-05 -2.8084307e-05 -6.5211063e-06 -3.4993805 0 916339 -3.4993805 -3.4993805 5.9805195e-08 8.7702778e-08 1.9192861e-08 7.2519945e-08 -3.4993805 0 Loop time of 1.32751 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49927684879 -3.49938051266 -3.49938051266 Force two-norm initial, final = 0.0267184 3.89949e-10 Force max component initial, final = 0.0222591 9.27506e-11 Final line search alpha, max atom move = 0.5 4.63753e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080541 | 0.080541 | 0.080541 | 0.0 | 6.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.03 Other | | 0.1381 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108978 ave 108978 max 108978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108978 Ave neighs/atom = 939.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 916339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916339 -3.5008996 -3.5008996 -111.34635 19.982693 0.11985398 -354.14161 -3.5008996 0 916400 -3.5010459 -3.5010459 0.97361836 -3.6078804 6.9450235 -0.41628799 -3.5010459 0 916500 -3.5010465 -3.5010465 0.2615865 0.31391873 0.14934788 0.3214929 -3.5010465 0 916600 -3.5010465 -3.5010465 0.0019090769 0.0050280458 -0.00010472354 0.0008039085 -3.5010465 0 916665 -3.5010465 -3.5010465 -0.0004109968 3.3865327e-05 -0.00058707203 -0.0006797837 -3.5010465 0 Loop time of 1.1338 on 1 procs for 326 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5008995505 -3.50104646367 -3.50104646367 Force two-norm initial, final = 0.031485 9.38574e-08 Force max component initial, final = 0.0261552 5.02056e-08 Final line search alpha, max atom move = 1 5.02056e-08 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96344 | 0.96344 | 0.96344 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062089 | 0.062089 | 0.062089 | 0.0 | 5.48 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.03 Other | | 0.1079 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 916665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916665 -3.5028256 -3.5028256 -129.53484 16.669157 0.29882795 -405.57249 -3.5028256 0 916700 -3.5030172 -3.5030172 17.734004 30.351692 17.481493 5.368827 -3.5030172 0 916800 -3.5030226 -3.5030226 -0.22250813 0.13991403 0.1014464 -0.90888481 -3.5030226 0 916900 -3.5030226 -3.5030226 0.0017388357 0.0073183031 -4.7802881e-05 -0.0020539931 -3.5030226 0 917000 -3.5030226 -3.5030226 0.00041463625 0.00084702951 0.00024710639 0.00014977283 -3.5030226 0 917021 -3.5030226 -3.5030226 3.6913812e-07 1.1146759e-06 -1.9303036e-06 1.9230421e-06 -3.5030226 0 Loop time of 1.2869 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50282557618 -3.50302261889 -3.50302261889 Force two-norm initial, final = 0.0361445 3.40871e-09 Force max component initial, final = 0.0299403 7.23064e-10 Final line search alpha, max atom move = 0.5 3.61532e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054364 | 0.054364 | 0.054364 | 0.0 | 4.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.03 Other | | 0.08679 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109018 ave 109018 max 109018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109018 Ave neighs/atom = 939.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 917021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917021 -3.5050607 -3.5050607 -148.98042 8.7381856 1.5854303 -457.26487 -3.5050607 0 917100 -3.5053138 -3.5053138 2.3346143 -0.90646742 1.1969923 6.713318 -3.5053138 0 917200 -3.5053139 -3.5053139 -0.023014585 0.016111344 -0.14311781 0.05796271 -3.5053139 0 917300 -3.5053139 -3.5053139 0.00016314939 0.00056413502 -0.001896869 0.0018221822 -3.5053139 0 917337 -3.5053139 -3.5053139 0.00057268503 0.00087692634 -0.0013099507 0.0021510794 -3.5053139 0 Loop time of 1.23093 on 1 procs for 316 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.505060721 -3.5053138842 -3.5053138842 Force two-norm initial, final = 0.0407608 3.07609e-07 Force max component initial, final = 0.0337393 1.58721e-07 Final line search alpha, max atom move = 0.5 7.93605e-08 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049353 | 0.049353 | 0.049353 | 0.0 | 4.01 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.03 Other | | 0.1496 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109058 ave 109058 max 109058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109058 Ave neighs/atom = 940.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 917337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917337 -3.5075976 -3.5075976 -163.71615 -1.7516167 4.4374816 -493.83431 -3.5075976 0 917400 -3.507903 -3.507903 0.30517503 1.5688393 -0.91538946 0.26207528 -3.507903 0 917500 -3.5079036 -3.5079036 -0.045290912 -0.044847663 -0.11891569 0.02789062 -3.5079036 0 917581 -3.5079036 -3.5079036 0.0042894158 0.014364239 0.0038822931 -0.0053782847 -3.5079036 0 Loop time of 0.882121 on 1 procs for 244 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 = -3.50759755299 -3.50790360613 -3.50790360613 Force two-norm initial, final = 0.0442989 1.19556e-06 Force max component initial, final = 0.0364169 1.05851e-06 Final line search alpha, max atom move = 1 1.05851e-06 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67684 | 0.67684 | 0.67684 | 0.0 | 76.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054575 | 0.054575 | 0.054575 | 0.0 | 6.19 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.03 Other | | 0.1504 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 917581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917581 -3.5103855 -3.5103855 -175.42842 -16.514685 10.436407 -520.20698 -3.5103855 0 917600 -3.5107057 -3.5107057 -63.933772 -122.65726 -39.150032 -29.994025 -3.5107057 0 917700 -3.5107335 -3.5107335 1.5551476 1.1978609 2.478529 0.98905282 -3.5107335 0 917800 -3.5107336 -3.5107336 0.12717562 0.28866069 0.20582061 -0.11295443 -3.5107336 0 917900 -3.5107336 -3.5107336 -0.00041833647 0.027403521 0.0016299684 -0.030288498 -3.5107336 0 918000 -3.5107336 -3.5107336 0.0010201727 0.0023273718 0.0002993948 0.00043375155 -3.5107336 0 918015 -3.5107336 -3.5107336 -6.3690602e-05 -5.0606836e-05 -8.3335999e-05 -5.7128972e-05 -3.5107336 0 Loop time of 1.62568 on 1 procs for 434 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 = -3.5103855225 -3.51073355088 -3.51073355088 Force two-norm initial, final = 0.0469079 1.17521e-08 Force max component initial, final = 0.0383384 6.13817e-09 Final line search alpha, max atom move = 1 6.13817e-09 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 81.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061193 | 0.061193 | 0.061193 | 0.0 | 3.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.03 Other | | 0.234 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 918015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918015 -3.51332 -3.51332 -181.44575 -35.838887 19.058611 -527.55697 -3.51332 0 918100 -3.5136825 -3.5136825 -2.3832599 -2.921047 -2.5169473 -1.7117855 -3.5136825 0 918200 -3.5136826 -3.5136826 -0.0056201723 -0.017524571 0.0014431369 -0.00077908316 -3.5136826 0 918300 -3.5136826 -3.5136826 -0.00092188714 -0.00020828803 -0.0011807569 -0.0013766165 -3.5136826 0 918371 -3.5136826 -3.5136826 -1.1783716e-07 -2.2894045e-07 3.7955075e-07 -5.0412178e-07 -3.5136826 0 Loop time of 1.30854 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51332001173 -3.51368263876 -3.51368263876 Force two-norm initial, final = 0.0478012 1.13817e-09 Force max component initial, final = 0.0388554 3.35388e-10 Final line search alpha, max atom move = 0.5 1.67694e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027716 | 0.027716 | 0.027716 | 0.0 | 2.12 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.03 Other | | 0.167 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 918371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918371 -3.516204 -3.516204 -173.19711 -60.397929 35.112101 -494.30549 -3.516204 0 918400 -3.5165132 -3.5165132 -29.216092 8.6237078 -72.046714 -24.225271 -3.5165132 0 918500 -3.516531 -3.516531 -2.6757589 -1.6707057 -2.4484568 -3.9081142 -3.516531 0 918600 -3.516531 -3.516531 -0.0027883475 -0.041992351 -0.12130459 0.1549319 -3.516531 0 918700 -3.516531 -3.516531 0.0041224259 0.0031934282 0.0064744124 0.0026994371 -3.516531 0 918728 -3.516531 -3.516531 -5.1267648e-06 4.1142856e-06 -5.88261e-06 -1.361197e-05 -3.516531 0 Loop time of 1.32298 on 1 procs for 357 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51620398523 -3.51653103607 -3.51653103607 Force two-norm initial, final = 0.0453438 6.38013e-08 Force max component initial, final = 0.0363837 1.17876e-08 Final line search alpha, max atom move = 0.5 5.89378e-09 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051323 | 0.051323 | 0.051323 | 0.0 | 3.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.03 Other | | 0.1514 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 918728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918728 -3.5187365 -3.5187365 -149.89584 -88.330144 57.398342 -418.75572 -3.5187365 0 918800 -3.5189719 -3.5189719 1.3622883 2.8976753 1.0657926 0.12339688 -3.5189719 0 918900 -3.518972 -3.518972 0.0073017345 -0.034980723 0.057190898 -0.00030497146 -3.518972 0 919000 -3.518972 -3.518972 0.00078876006 -0.00037372922 0.0015131425 0.0012268669 -3.518972 0 919091 -3.518972 -3.518972 -1.373559e-08 -1.7579486e-06 3.6268676e-06 -1.9101257e-06 -3.518972 0 Loop time of 1.31716 on 1 procs for 363 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51873649806 -3.51897200132 -3.51897200132 Force two-norm initial, final = 0.0391517 4.23574e-10 Force max component initial, final = 0.0308051 2.66652e-10 Final line search alpha, max atom move = 0.5 1.33326e-10 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043047 | 0.043047 | 0.043047 | 0.0 | 3.27 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.03 Other | | 0.09277 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 919091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919091 -3.520557 -3.520557 -112.05144 -118.44669 81.539205 -299.24685 -3.520557 0 919100 -3.5206529 -3.5206529 -54.12214 -66.433118 -46.939998 -48.993304 -3.5206529 0 919200 -3.520673 -3.520673 -0.78892025 0.42736362 0.90072549 -3.6948499 -3.520673 0 919300 -3.5206731 -3.5206731 -0.17313867 -0.23573401 -0.22339617 -0.060285835 -3.5206731 0 919400 -3.5206731 -3.5206731 -0.0015434201 -0.026152965 -0.013739305 0.035262009 -3.5206731 0 919500 -3.5206731 -3.5206731 -0.0019080845 -0.00035043338 -0.0035265388 -0.0018472814 -3.5206731 0 919600 -3.5206731 -3.5206731 -0.00050994662 -0.00074066639 -0.00029073225 -0.00049844123 -3.5206731 0 919700 -3.5206731 -3.5206731 -2.092551e-06 -6.5183463e-06 2.8420014e-06 -2.601308e-06 -3.5206731 0 919800 -3.5206731 -3.5206731 -1.1061795e-07 -4.2412648e-08 -1.2169656e-07 -1.6774464e-07 -3.5206731 0 919811 -3.5206731 -3.5206731 2.519254e-08 -5.9970651e-08 2.0263825e-08 1.1528445e-07 -3.5206731 0 Loop time of 2.66612 on 1 procs for 720 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52055701761 -3.52067307539 -3.52067307539 Force two-norm initial, final = 0.0293322 1.10142e-11 Force max component initial, final = 0.0220035 8.47754e-12 Final line search alpha, max atom move = 1 8.47754e-12 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2087 | 2.2087 | 2.2087 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082185 | 0.082185 | 0.082185 | 0.0 | 3.08 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.03 Other | | 0.3742 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 919811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919811 -3.5214039 -3.5214039 -49.370541 -127.92182 111.14093 -131.33073 -3.5214039 0 919900 -3.521428 -3.521428 -0.68432676 -0.9844487 -0.45578125 -0.61275033 -3.521428 0 920000 -3.5214281 -3.5214281 -0.22369611 -0.14487596 -0.20113458 -0.32507779 -3.5214281 0 920100 -3.5214281 -3.5214281 -0.0024398791 -0.0009813269 -0.0027122394 -0.003626071 -3.5214281 0 920141 -3.5214281 -3.5214281 -5.9133872e-05 -0.00012946347 -0.00023302041 0.00018508226 -3.5214281 0 Loop time of 1.30831 on 1 procs for 330 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52140393435 -3.52142805828 -3.52142805828 Force two-norm initial, final = 0.0173892 3.28439e-08 Force max component initial, final = 0.00965358 1.71217e-08 Final line search alpha, max atom move = 1 1.71217e-08 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 1.97 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.03 Other | | 0.1883 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 920141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920141 -3.5212683 -3.5212683 10.414978 -129.12075 130.96365 29.402032 -3.5212683 0 920200 -3.5212718 -3.5212718 -0.11186796 -0.32408233 0.41953658 -0.43105815 -3.5212718 0 920300 -3.5212718 -3.5212718 5.6549107e-05 0.00010747789 -2.1974196e-05 8.4143624e-05 -3.5212718 0 920400 -3.5212718 -3.5212718 -1.1961919e-06 -2.1206102e-06 -9.4308301e-07 -5.2488239e-07 -3.5212718 0 920464 -3.5212718 -3.5212718 2.3036364e-09 -3.9943483e-09 -1.0085499e-09 1.1913807e-08 -3.5212718 0 Loop time of 1.20618 on 1 procs for 323 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5212682837 -3.52127183063 -3.52127183063 Force two-norm initial, final = 0.0137879 9.48979e-13 Force max component initial, final = 0.00962533 8.75609e-13 Final line search alpha, max atom move = 1 8.75609e-13 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 2.06 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.03 Other | | 0.1697 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 920464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920464 -3.5217349 -3.5217349 -30.855307 -5.5171549 -3.9667449 -83.082022 -3.5217349 0 920500 -3.5217436 -3.5217436 -5.9896666 -5.5518441 -4.2481926 -8.1689632 -3.5217436 0 920600 -3.5217437 -3.5217437 -0.022018822 -0.0066026004 -0.026170245 -0.033283619 -3.5217437 0 920677 -3.5217437 -3.5217437 0.00016039729 0.00030084568 0.0003704679 -0.0001901217 -3.5217437 0 Loop time of 0.761764 on 1 procs for 213 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52173488386 -3.52174368534 -3.52174368534 Force two-norm initial, final = 0.00770146 3.85983e-08 Force max component initial, final = 0.00610637 2.72259e-08 Final line search alpha, max atom move = 1 2.72259e-08 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6721 | 0.6721 | 0.6721 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 2.06 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Other | | 0.07371 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 920677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920677 -3.5209846 -3.5209846 50.76671 -124.53035 142.20061 134.62987 -3.5209846 0 920700 -3.5210076 -3.5210076 0.70234981 1.0047184 3.2761598 -2.1738288 -3.5210076 0 920800 -3.5210087 -3.5210087 0.01970211 -0.1341437 0.076563657 0.11668637 -3.5210087 0 920900 -3.5210087 -3.5210087 3.5379537e-05 0.00029007713 -0.00017531288 -8.6256309e-06 -3.5210087 0 920926 -3.5210087 -3.5210087 5.889308e-06 -2.5013737e-06 9.6247583e-06 1.0544539e-05 -3.5210087 0 Loop time of 0.910021 on 1 procs for 249 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5209846102 -3.52100865261 -3.52100865261 Force two-norm initial, final = 0.0186647 2.30478e-09 Force max component initial, final = 0.0104506 7.74908e-10 Final line search alpha, max atom move = 1 7.74908e-10 Iterations, force evaluations = 249 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80582 | 0.80582 | 0.80582 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.06 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Other | | 0.08503 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 920926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920926 -3.5198455 -3.5198455 82.281042 -101.54811 137.50093 210.89031 -3.5198455 0 921000 -3.5198979 -3.5198979 0.42084352 0.59224509 0.36073425 0.30955121 -3.5198979 0 921100 -3.519898 -3.519898 0.010962813 0.015660019 0.013595638 0.0036327831 -3.519898 0 921200 -3.519898 -3.519898 7.1411694e-05 -0.00018780325 0.00027191185 0.00013012648 -3.519898 0 921282 -3.519898 -3.519898 3.3832255e-08 2.0937978e-07 -1.4869699e-07 4.0813971e-08 -3.519898 0 Loop time of 1.30909 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51984552421 -3.51989795884 -3.51989795884 Force two-norm initial, final = 0.0231078 9.98392e-11 Force max component initial, final = 0.0155008 2.48735e-11 Final line search alpha, max atom move = 0.5 1.24367e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088108 | 0.088108 | 0.088108 | 0.0 | 6.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.03 Other | | 0.1387 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109522 ave 109522 max 109522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109522 Ave neighs/atom = 944.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 921282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921282 -3.5186268 -3.5186268 89.676394 -86.458031 122.13594 233.35127 -3.5186268 0 921300 -3.5186853 -3.5186853 19.472174 17.719718 17.172886 23.523917 -3.5186853 0 921400 -3.5186892 -3.5186892 1.6206823 0.92739402 1.7546299 2.1800229 -3.5186892 0 921500 -3.5186892 -3.5186892 0.099414729 0.11223354 0.17058003 0.015430616 -3.5186892 0 921600 -3.5186892 -3.5186892 0.0042691775 0.0055385883 0.012852354 -0.0055834094 -3.5186892 0 921644 -3.5186892 -3.5186892 -4.8719271e-06 0.00047349123 -0.00022087663 -0.00026723037 -3.5186892 0 Loop time of 1.36904 on 1 procs for 362 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51862681941 -3.51868917188 -3.51868917188 Force two-norm initial, final = 0.0240571 9.81221e-08 Force max component initial, final = 0.0171553 3.48236e-08 Final line search alpha, max atom move = 0.5 1.74118e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 79.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084733 | 0.084733 | 0.084733 | 0.0 | 6.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.03 Other | | 0.1932 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 921644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921644 -3.5175182 -3.5175182 81.780729 -68.476965 99.115843 214.70331 -3.5175182 0 921700 -3.5175707 -3.5175707 0.66327437 1.7252541 -0.12372753 0.38829659 -3.5175707 0 921800 -3.5175708 -3.5175708 0.086274142 0.15632891 0.37643146 -0.27393795 -3.5175708 0 921899 -3.5175708 -3.5175708 -0.00068941888 -0.0023303589 0.00077150226 -0.00050939997 -3.5175708 0 Loop time of 0.976447 on 1 procs for 255 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51751815899 -3.51757077223 -3.51757077223 Force two-norm initial, final = 0.021626 1.98338e-07 Force max component initial, final = 0.0157881 1.71418e-07 Final line search alpha, max atom move = 1 1.71418e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88446 | 0.88446 | 0.88446 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 2.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.03 Other | | 0.07126 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 921899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921899 -3.5166173 -3.5166173 66.931016 -49.975361 75.240741 175.52767 -3.5166173 0 921900 -3.516621 -3.516621 -81.589484 -71.426867 -68.984883 -104.3567 -3.516621 0 922000 -3.5166527 -3.5166527 -0.51143575 -1.0933758 0.70534625 -1.1462777 -3.5166527 0 922100 -3.5166527 -3.5166527 -0.069250866 -0.019992869 -0.15207176 -0.035687967 -3.5166527 0 922200 -3.5166527 -3.5166527 0.0015605374 0.0023303942 0.00071664909 0.0016345689 -3.5166527 0 922254 -3.5166527 -3.5166527 -1.1570938e-06 -0.00013356919 0.00010476467 2.533324e-05 -3.5166527 0 Loop time of 1.284 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51661733208 -3.51665266014 -3.51665266014 Force two-norm initial, final = 0.0174365 2.69712e-08 Force max component initial, final = 0.0129101 9.82654e-09 Final line search alpha, max atom move = 0.5 4.91327e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042008 | 0.042008 | 0.042008 | 0.0 | 3.27 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.03 Other | | 0.1004 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 922254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922254 -3.5159828 -3.5159828 48.031493 -33.353352 51.346839 126.10099 -3.5159828 0 922300 -3.5160007 -3.5160007 0.93570267 2.6043502 -1.6438434 1.8466012 -3.5160007 0 922400 -3.5160008 -3.5160008 0.52625506 0.24403626 0.82497339 0.50975552 -3.5160008 0 922500 -3.5160008 -3.5160008 -0.0040366485 0.019407921 -0.019850233 -0.011667634 -3.5160008 0 922600 -3.5160008 -3.5160008 -0.00068923878 -0.0021257768 3.4255434e-05 2.3805018e-05 -3.5160008 0 922609 -3.5160008 -3.5160008 -2.3132893e-06 -7.6668304e-05 6.4042433e-06 6.3324193e-05 -3.5160008 0 Loop time of 1.28687 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51598281197 -3.51600083382 -3.51600083382 Force two-norm initial, final = 0.0123654 2.9576e-08 Force max component initial, final = 0.00927643 5.64099e-09 Final line search alpha, max atom move = 0.5 2.82049e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075375 | 0.075375 | 0.075375 | 0.0 | 5.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.03 Other | | 0.1497 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 922609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922609 -3.5156439 -3.5156439 25.28872 -17.077744 25.848537 67.095367 -3.5156439 0 922700 -3.5156492 -3.5156492 -0.29438674 0.014340706 -0.48479129 -0.41270962 -3.5156492 0 922800 -3.5156492 -3.5156492 0.0006756692 -0.00095149373 0.0014353936 0.0015431078 -3.5156492 0 922900 -3.5156492 -3.5156492 0.00010972427 1.6225629e-05 0.00037877896 -6.5831793e-05 -3.5156492 0 922965 -3.5156492 -3.5156492 -1.4601282e-07 -1.977556e-07 -1.7402462e-07 -6.6258253e-08 -3.5156492 0 Loop time of 1.25786 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51564388201 -3.51564915636 -3.51564915636 Force two-norm initial, final = 0.00656502 4.08293e-10 Force max component initial, final = 0.00493642 8.23497e-11 Final line search alpha, max atom move = 0.5 4.11749e-11 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99753 | 0.99753 | 0.99753 | 0.0 | 79.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096709 | 0.096709 | 0.096709 | 0.0 | 7.69 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.03 Other | | 0.1631 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 922965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922965 -3.5156098 -3.5156098 2.3130543 -3.5577545 2.8189576 7.6779597 -3.5156098 0 923000 -3.5156098 -3.5156098 -0.05205636 -0.057565314 -0.05054325 -0.048060514 -3.5156098 0 923100 -3.5156098 -3.5156098 -7.7029115e-05 -0.00010416777 8.9128999e-05 -0.00021604858 -3.5156098 0 923200 -3.5156098 -3.5156098 -9.8805024e-06 -2.2084655e-05 -1.5176681e-05 7.6198294e-06 -3.5156098 0 923300 -3.5156098 -3.5156098 -1.2089357e-07 -1.0210179e-07 -7.5075973e-08 -1.8550296e-07 -3.5156098 0 923379 -3.5156098 -3.5156098 6.3127084e-10 -4.4470932e-11 -1.6159471e-09 3.5542305e-09 -3.5156098 0 Loop time of 1.56662 on 1 procs for 414 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51560976057 -3.51560983976 -3.51560983976 Force two-norm initial, final = 0.000800951 3.23892e-13 Force max component initial, final = 0.000564932 2.61514e-13 Final line search alpha, max atom move = 1 2.61514e-13 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3496 | 1.3496 | 1.3496 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064746 | 0.064746 | 0.064746 | 0.0 | 4.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.03 Other | | 0.1516 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 923379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923379 -3.5158806 -3.5158806 -18.712893 12.648423 -18.984842 -49.802261 -3.5158806 0 923400 -3.5158834 -3.5158834 0.18077756 1.0761269 -0.17554845 -0.35824574 -3.5158834 0 923500 -3.5158835 -3.5158835 0.0065713119 -0.044973903 0.085540816 -0.020852978 -3.5158835 0 923600 -3.5158835 -3.5158835 -0.00010700571 -4.0271992e-05 -8.409631e-05 -0.00019664884 -3.5158835 0 923623 -3.5158835 -3.5158835 2.7281802e-05 6.9203209e-05 -1.1245794e-05 2.3887991e-05 -3.5158835 0 Loop time of 0.903901 on 1 procs for 244 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51588059703 -3.51588353458 -3.51588353458 Force two-norm initial, final = 0.00484454 5.5623e-09 Force max component initial, final = 0.0036644 5.09154e-09 Final line search alpha, max atom move = 1 5.09154e-09 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7609 | 0.7609 | 0.7609 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 2.05 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.03 Other | | 0.1242 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 923623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923623 -3.5164485 -3.5164485 -40.804536 26.848018 -41.859154 -107.40247 -3.5164485 0 923700 -3.5164619 -3.5164619 0.061215995 -0.050122511 -0.39407049 0.62784099 -3.5164619 0 923800 -3.5164619 -3.5164619 -3.8977779e-05 0.00033754092 -0.001027235 0.00057276077 -3.5164619 0 923848 -3.5164619 -3.5164619 -1.7455601e-05 1.2998914e-05 -5.3908909e-05 -1.1456808e-05 -3.5164619 0 Loop time of 0.86649 on 1 procs for 225 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 = -3.51644848508 -3.51646193109 -3.51646193109 Force two-norm initial, final = 0.0103936 5.55066e-09 Force max component initial, final = 0.00790214 3.96596e-09 Final line search alpha, max atom move = 1 3.96596e-09 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73733 | 0.73733 | 0.73733 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 3.92 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.03 Other | | 0.0949 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 923848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923848 -3.5172917 -3.5172917 -56.687193 44.055052 -62.129261 -151.98737 -3.5172917 0 923900 -3.5173203 -3.5173203 0.036790949 1.1349623 -0.39629445 -0.628295 -3.5173203 0 924000 -3.5173204 -3.5173204 0.16148849 0.29447555 0.10933841 0.080651515 -3.5173204 0 924100 -3.5173204 -3.5173204 8.3721902e-05 -3.8810446e-05 0.00015464158 0.00013533458 -3.5173204 0 924200 -3.5173204 -3.5173204 5.0187939e-07 -2.9064685e-06 2.2517654e-06 2.1603413e-06 -3.5173204 0 924225 -3.5173204 -3.5173204 -4.7253196e-08 5.706401e-08 -3.7669438e-08 -1.6115416e-07 -3.5173204 0 Loop time of 1.4141 on 1 procs for 377 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5172916883 -3.51732035856 -3.51732035856 Force two-norm initial, final = 0.015011 3.00042e-11 Force max component initial, final = 0.0111812 1.18559e-11 Final line search alpha, max atom move = 0.5 5.92795e-12 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057726 | 0.057726 | 0.057726 | 0.0 | 4.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.03 Other | | 0.1269 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 924225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924225 -3.5183572 -3.5183572 -71.494136 57.993297 -82.921874 -189.55383 -3.5183572 0 924300 -3.5184025 -3.5184025 0.89444362 1.6122596 2.2715501 -1.2004788 -3.5184025 0 924400 -3.5184026 -3.5184026 0.16209773 0.66133716 0.33843912 -0.51348308 -3.5184026 0 924500 -3.5184026 -3.5184026 0.0021969827 0.020612731 0.015754332 -0.029776115 -3.5184026 0 924565 -3.5184026 -3.5184026 -0.003809708 -0.0053432569 0.0009059999 -0.006991867 -3.5184026 0 Loop time of 1.285 on 1 procs for 340 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51835715738 -3.51840258543 -3.51840258543 Force two-norm initial, final = 0.0189136 7.20333e-07 Force max component initial, final = 0.0139425 5.14303e-07 Final line search alpha, max atom move = 1 5.14303e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067968 | 0.067968 | 0.067968 | 0.0 | 5.29 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.03 Other | | 0.165 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 924565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924565 -3.5195541 -3.5195541 -80.422853 74.120198 -102.63648 -212.75228 -3.5195541 0 924600 -3.5196106 -3.5196106 4.2466059 7.8163607 2.9928 1.9306569 -3.5196106 0 924700 -3.5196115 -3.5196115 -0.0077447398 0.002583847 0.081605143 -0.10742321 -3.5196115 0 924800 -3.5196115 -3.5196115 0.00022232437 -0.0012191638 0.00016664561 0.0017194914 -3.5196115 0 924809 -3.5196115 -3.5196115 0.00033720916 0.00084061669 0.00035724625 -0.00018623545 -3.5196115 0 Loop time of 0.926831 on 1 procs for 244 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51955412076 -3.51961147112 -3.51961147112 Force two-norm initial, final = 0.0215581 1.06006e-07 Force max component initial, final = 0.0156456 6.17949e-08 Final line search alpha, max atom move = 1 6.17949e-08 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73903 | 0.73903 | 0.73903 | 0.0 | 79.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098597 | 0.098597 | 0.098597 | 0.0 | 10.64 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.03 Other | | 0.08885 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 924809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924809 -3.520729 -3.520729 -76.205541 92.383967 -119.92563 -201.07497 -3.520729 0 924900 -3.5207823 -3.5207823 -0.13219468 0.54781484 0.23593841 -1.1803373 -3.5207823 0 925000 -3.5207823 -3.5207823 -0.13416477 -0.087126378 -0.084106387 -0.23126156 -3.5207823 0 925100 -3.5207823 -3.5207823 -0.0039851548 -0.0060062361 -0.0044535111 -0.0014957172 -3.5207823 0 925164 -3.5207823 -3.5207823 -2.0651865e-06 -0.00035211566 0.00046666791 -0.00012074781 -3.5207823 0 Loop time of 1.31122 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52072900271 -3.52078232668 -3.52078232668 Force two-norm initial, final = 0.021613 6.43153e-08 Force max component initial, final = 0.0147835 3.43083e-08 Final line search alpha, max atom move = 0.5 1.71541e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034987 | 0.034987 | 0.034987 | 0.0 | 2.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.03 Other | | 0.114 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109458 ave 109458 max 109458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109458 Ave neighs/atom = 943.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 925164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925164 -3.5216312 -3.5216312 -57.438002 111.25891 -131.94756 -151.62536 -3.5216312 0 925200 -3.5216618 -3.5216618 -12.343088 -1.7046567 -15.151871 -20.172735 -3.5216618 0 925300 -3.5216628 -3.5216628 -0.092049611 0.77076163 -0.63287652 -0.41403394 -3.5216628 0 925400 -3.5216628 -3.5216628 0.0035290341 0.008309516 -0.0037624387 0.0060400252 -3.5216628 0 925443 -3.5216628 -3.5216628 9.3676152e-05 0.00038113725 0.00032212737 -0.00042223616 -3.5216628 0 Loop time of 1.04507 on 1 procs for 279 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52163116781 -3.52166279481 -3.52166279481 Force two-norm initial, final = 0.0188968 5.06474e-08 Force max component initial, final = 0.0111455 3.10387e-08 Final line search alpha, max atom move = 1 3.10387e-08 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83243 | 0.83243 | 0.83243 | 0.0 | 79.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071357 | 0.071357 | 0.071357 | 0.0 | 6.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.03 Other | | 0.1409 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 925443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925443 -3.5219337 -3.5219337 -18.019554 129.41855 -135.14265 -48.334563 -3.5219337 0 925500 -3.5219393 -3.5219393 -1.303442 -0.78580645 -2.1264196 -0.99809992 -3.5219393 0 925600 -3.5219393 -3.5219393 0.00013850038 -0.0024581497 4.7660238e-05 0.0028259906 -3.5219393 0 925623 -3.5219393 -3.5219393 -0.00010425405 -0.00042130632 -5.8002365e-05 0.00016654654 -3.5219393 0 Loop time of 0.681671 on 1 procs for 180 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52193372742 -3.52193931321 -3.52193931321 Force two-norm initial, final = 0.0144613 5.21029e-08 Force max component initial, final = 0.00993236 3.0954e-08 Final line search alpha, max atom move = 1 3.0954e-08 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53938 | 0.53938 | 0.53938 | 0.0 | 79.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056343 | 0.056343 | 0.056343 | 0.0 | 8.27 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Other | | 0.08568 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 925623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925623 -3.5213192 -3.5213192 41.249715 140.15001 -126.8217 110.42083 -3.5213192 0 925700 -3.5213363 -3.5213363 -0.23234469 -0.91706624 -0.4878944 0.70792657 -3.5213363 0 925800 -3.5213363 -3.5213363 -0.018835779 -0.012405563 -0.023608975 -0.0204928 -3.5213363 0 925900 -3.5213363 -3.5213363 -0.00019607933 -0.00058680037 0.00040880803 -0.00041024565 -3.5213363 0 925939 -3.5213363 -3.5213363 7.6835677e-05 0.00015660765 -4.3899109e-05 0.00011779849 -3.5213363 0 Loop time of 1.21172 on 1 procs for 316 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5213191647 -3.52133631956 -3.52133631956 Force two-norm initial, final = 0.0172479 1.65617e-08 Force max component initial, final = 0.0102999 1.15079e-08 Final line search alpha, max atom move = 1 1.15079e-08 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054927 | 0.054927 | 0.054927 | 0.0 | 4.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.03 Other | | 0.1008 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109506 ave 109506 max 109506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109506 Ave neighs/atom = 944.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 925939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925939 -3.5196592 -3.5196592 111.62403 138.88384 -106.57653 302.56476 -3.5196592 0 926000 -3.5197649 -3.5197649 -0.84360118 -2.1333111 -0.11061477 -0.28687764 -3.5197649 0 926100 -3.5197649 -3.5197649 -0.01249528 -0.010175295 -0.0068838683 -0.020426678 -3.5197649 0 926200 -3.5197649 -3.5197649 -0.0022091732 -0.0032042146 -0.0038358701 0.00041256501 -3.5197649 0 926295 -3.5197649 -3.5197649 3.3929354e-07 -8.1185663e-07 1.1985253e-06 6.3121194e-07 -3.5197649 0 Loop time of 1.37615 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51965920677 -3.51976492964 -3.51976492964 Force two-norm initial, final = 0.0307981 8.64742e-09 Force max component initial, final = 0.0222384 1.73153e-09 Final line search alpha, max atom move = 0.5 8.65765e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1695 | 1.1695 | 1.1695 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048407 | 0.048407 | 0.048407 | 0.0 | 3.52 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.03 Other | | 0.1578 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109474 ave 109474 max 109474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109474 Ave neighs/atom = 943.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 926295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926295 -3.5171404 -3.5171404 174.84946 121.15571 -80.1318 483.52447 -3.5171404 0 926300 -3.5173208 -3.5173208 -40.829876 28.620905 -49.639117 -101.47142 -3.5173208 0 926400 -3.5173908 -3.5173908 -2.617169 -4.4214801 -3.8538214 0.4237946 -3.5173908 0 926500 -3.5173908 -3.5173908 -0.1749994 -0.16311374 -0.21826956 -0.14361489 -3.5173908 0 926600 -3.5173908 -3.5173908 -0.010296245 0.0006360991 -0.01911025 -0.012414583 -3.5173908 0 926695 -3.5173908 -3.5173908 6.5461975e-07 -2.2443489e-06 3.3834433e-06 8.2476478e-07 -3.5173908 0 Loop time of 1.49853 on 1 procs for 400 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 = -3.51714041243 -3.51739080104 -3.51739080104 Force two-norm initial, final = 0.0458357 1.84299e-09 Force max component initial, final = 0.0355487 3.59285e-10 Final line search alpha, max atom move = 1 3.59285e-10 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 80.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055397 | 0.055397 | 0.055397 | 0.0 | 3.70 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.03 Other | | 0.2342 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109450 ave 109450 max 109450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109450 Ave neighs/atom = 943.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 926695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926695 -3.5141617 -3.5141617 217.62159 91.543148 -54.162542 615.48415 -3.5141617 0 926700 -3.5144358 -3.5144358 -46.542096 16.692593 -33.172446 -123.14643 -3.5144358 0 926800 -3.5145396 -3.5145396 1.8113287 3.6093202 -1.3174511 3.1421169 -3.5145396 0 926900 -3.5145397 -3.5145397 -0.033073662 0.028728268 -0.16521906 0.037269804 -3.5145397 0 927000 -3.5145397 -3.5145397 -0.0025580345 -0.0016632049 -0.0089297782 0.0029188798 -3.5145397 0 927051 -3.5145397 -3.5145397 2.9731689e-06 -1.7854303e-06 2.7354897e-05 -1.664996e-05 -3.5145397 0 Loop time of 1.29376 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51416171699 -3.5145396815 -3.5145396815 Force two-norm initial, final = 0.0569001 3.08015e-08 Force max component initial, final = 0.0452703 7.81755e-09 Final line search alpha, max atom move = 0.5 3.90877e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 3.39 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.03 Other | | 0.1219 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 927051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927051 -3.5110989 -3.5110989 234.41839 59.79204 -33.06366 676.52678 -3.5110989 0 927100 -3.5115322 -3.5115322 8.523027 40.41876 -41.905771 27.056092 -3.5115322 0 927200 -3.5115376 -3.5115376 0.3662218 0.25265466 0.32094741 0.52506333 -3.5115376 0 927300 -3.5115376 -3.5115376 0.010996379 0.014871204 0.011053027 0.0070649056 -3.5115376 0 927400 -3.5115376 -3.5115376 -0.0039654008 -0.0030414461 -0.0053766562 -0.0034781003 -3.5115376 0 927500 -3.5115376 -3.5115376 -0.00020544769 -8.9653506e-05 -0.00034209179 -0.00018459778 -3.5115376 0 927600 -3.5115376 -3.5115376 -1.0881535e-05 -9.5904373e-06 -8.0326673e-06 -1.50215e-05 -3.5115376 0 927696 -3.5115376 -3.5115376 2.0490136e-08 3.6807063e-08 2.527635e-07 -2.2810015e-07 -3.5115376 0 Loop time of 2.38476 on 1 procs for 645 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51109893443 -3.51153757855 -3.51153757855 Force two-norm initial, final = 0.0618385 2.81448e-11 Force max component initial, final = 0.0497879 1.86132e-11 Final line search alpha, max atom move = 1 1.86132e-11 Iterations, force evaluations = 645 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9104 | 1.9104 | 1.9104 | 0.0 | 80.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 4.88 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.03 Other | | 0.3571 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 927696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927696 -3.5081954 -3.5081954 226.7379 25.124137 -19.253812 674.34337 -3.5081954 0 927700 -3.5085021 -3.5085021 -220.30301 -228.53411 -239.83474 -192.54019 -3.5085021 0 927800 -3.5086245 -3.5086245 -0.57159057 0.553293 -0.85573194 -1.4123328 -3.5086245 0 927900 -3.5086246 -3.5086246 -0.008987187 0.037788696 -0.086137338 0.021387082 -3.5086246 0 928000 -3.5086246 -3.5086246 -0.00057462123 -0.001965145 0.0003170113 -7.5729955e-05 -3.5086246 0 928079 -3.5086246 -3.5086246 -1.3302146e-06 -1.3686334e-06 -1.2044297e-06 -1.4175808e-06 -3.5086246 0 Loop time of 1.48009 on 1 procs for 383 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50819537801 -3.5086245516 -3.5086245516 Force two-norm initial, final = 0.0612857 5.89895e-10 Force max component initial, final = 0.0496585 1.3014e-10 Final line search alpha, max atom move = 0.5 6.50702e-11 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2649 | 1.2649 | 1.2649 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068692 | 0.068692 | 0.068692 | 0.0 | 4.64 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.03 Other | | 0.1459 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 928079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928079 -3.5055579 -3.5055579 211.11602 2.6807754 -8.9356556 639.60295 -3.5055579 0 928100 -3.5059137 -3.5059137 -22.865359 -27.429013 -34.791671 -6.3753939 -3.5059137 0 928200 -3.5059379 -3.5059379 -2.5332987 -4.87031 -1.237648 -1.4919382 -3.5059379 0 928300 -3.505938 -3.505938 -0.23240038 -0.34963267 -0.070781792 -0.27678669 -3.505938 0 928400 -3.505938 -3.505938 -0.036611678 0.0090343738 -0.060224139 -0.058645269 -3.505938 0 928437 -3.505938 -3.505938 0.00048028252 0.00015536566 0.00085735849 0.00042812343 -3.505938 0 Loop time of 1.32661 on 1 procs for 358 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50555786216 -3.50593799611 -3.50593799611 Force two-norm initial, final = 0.0577796 5.89463e-07 Force max component initial, final = 0.0471302 1.26195e-07 Final line search alpha, max atom move = 0.5 6.30976e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 77.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078724 | 0.078724 | 0.078724 | 0.0 | 5.93 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.03 Other | | 0.2185 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109258 ave 109258 max 109258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109258 Ave neighs/atom = 941.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 928437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928437 -3.5032316 -3.5032316 191.85675 -6.1854697 -3.6903102 585.44602 -3.5032316 0 928500 -3.5035457 -3.5035457 0.97469615 7.3773526 -4.5588783 0.10561414 -3.5035457 0 928600 -3.5035468 -3.5035468 -0.019430167 -0.1353418 -0.44993565 0.52698695 -3.5035468 0 928700 -3.5035468 -3.5035468 -0.043694996 -0.056251847 0.084757471 -0.15959061 -3.5035468 0 928793 -3.5035468 -3.5035468 -1.3446388e-05 3.7372409e-05 6.08673e-05 -0.00013857887 -3.5035468 0 Loop time of 1.32315 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50323162156 -3.5035467847 -3.5035467847 Force two-norm initial, final = 0.052556 2.5053e-07 Force max component initial, final = 0.0431662 6.55577e-08 Final line search alpha, max atom move = 0.5 3.27789e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1488 | 1.1488 | 1.1488 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059169 | 0.059169 | 0.059169 | 0.0 | 4.47 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.03 Other | | 0.1147 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109170 ave 109170 max 109170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109170 Ave neighs/atom = 941.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 928793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928793 -3.5012287 -3.5012287 167.2472 -15.988498 -1.308007 519.0381 -3.5012287 0 928800 -3.5014161 -3.5014161 -150.21225 -211.38627 -267.16236 27.911878 -3.5014161 0 928900 -3.5014749 -3.5014749 1.9615662 3.7620039 1.4551324 0.66756239 -3.5014749 0 929000 -3.5014752 -3.5014752 0.60883139 0.57369117 0.9821788 0.27062421 -3.5014752 0 929100 -3.5014752 -3.5014752 0.065510981 0.11173971 -0.011373717 0.09616695 -3.5014752 0 929200 -3.5014752 -3.5014752 -0.0015232906 -0.0015120059 -0.00030151004 -0.002756356 -3.5014752 0 929300 -3.5014752 -3.5014752 2.4014854e-05 5.4561615e-05 1.2826991e-05 4.6559567e-06 -3.5014752 0 929400 -3.5014752 -3.5014752 1.2720554e-07 -7.0693065e-07 1.8971687e-07 8.9883041e-07 -3.5014752 0 929500 -3.5014752 -3.5014752 1.7070821e-09 4.0669565e-09 4.4341733e-11 1.009948e-09 -3.5014752 0 929523 -3.5014752 -3.5014752 -1.0582626e-08 -6.2318583e-09 -1.5847711e-08 -9.6683093e-09 -3.5014752 0 Loop time of 2.72124 on 1 procs for 730 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50122874684 -3.50147517091 -3.50147517091 Force two-norm initial, final = 0.0463388 1.51127e-12 Force max component initial, final = 0.0382923 1.16973e-12 Final line search alpha, max atom move = 1 1.16973e-12 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1988 | 2.1988 | 2.1988 | 0.0 | 80.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24095 | 0.24095 | 0.24095 | 0.0 | 8.85 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.03 Other | | 0.2803 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 929523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929523 -3.4995369 -3.4995369 140.08226 -22.454497 0.38185701 442.31941 -3.4995369 0 929600 -3.4997188 -3.4997188 -2.1898503 -1.3803954 -4.0979054 -1.0912501 -3.4997188 0 929700 -3.4997189 -3.4997189 0.41304333 0.37184583 0.63973146 0.22755268 -3.4997189 0 929800 -3.4997189 -3.4997189 -0.0041145786 -0.0051042938 -0.0047439054 -0.0024955365 -3.4997189 0 929896 -3.4997189 -3.4997189 -4.7532468e-05 -7.4937805e-05 -0.00012045875 5.2799156e-05 -3.4997189 0 Loop time of 1.35257 on 1 procs for 373 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49953690807 -3.49971893365 -3.49971893365 Force two-norm initial, final = 0.0394435 2.10818e-08 Force max component initial, final = 0.0326497 8.8953e-09 Final line search alpha, max atom move = 0.5 4.44765e-09 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064877 | 0.064877 | 0.064877 | 0.0 | 4.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.03 Other | | 0.1029 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 929896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929896 -3.4981358 -3.4981358 115.75744 -23.488424 1.4441789 369.31657 -3.4981358 0 929900 -3.4982258 -3.4982258 -100.09572 -101.323 -85.747443 -113.21672 -3.4982258 0 930000 -3.498264 -3.498264 -0.18921703 0.52553113 -0.52380793 -0.56937429 -3.498264 0 930100 -3.498264 -3.498264 -0.0017041074 -0.0071919283 -0.0020392292 0.0041188354 -3.498264 0 930200 -3.498264 -3.498264 -5.0726433e-06 -1.1711641e-05 1.6466031e-05 -1.997232e-05 -3.498264 0 930257 -3.498264 -3.498264 -5.1755124e-09 -3.5673428e-08 -1.0805398e-07 1.2820087e-07 -3.498264 0 Loop time of 1.38266 on 1 procs for 361 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49813582982 -3.49826402587 -3.49826402587 Force two-norm initial, final = 0.0328473 1.98804e-10 Force max component initial, final = 0.0272737 5.28565e-11 Final line search alpha, max atom move = 0.5 2.64283e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041115 | 0.041115 | 0.041115 | 0.0 | 2.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.03 Other | | 0.213 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 930257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930257 -3.4970114 -3.4970114 90.672268 -25.069141 0.27687946 296.80906 -3.4970114 0 930300 -3.4970952 -3.4970952 5.4222683 -14.347898 28.097161 2.5175413 -3.4970952 0 930400 -3.4970956 -3.4970956 -0.043037145 0.099438861 -0.17269016 -0.055860139 -3.4970956 0 930500 -3.4970956 -3.4970956 -0.00055110325 -0.00070875772 -0.00092941265 -1.5139393e-05 -3.4970956 0 930600 -3.4970956 -3.4970956 -4.2350572e-06 -6.208304e-06 1.3651811e-05 -2.0148678e-05 -3.4970956 0 930618 -3.4970956 -3.4970956 2.367142e-08 -2.641906e-08 4.9435255e-08 4.7998066e-08 -3.4970956 0 Loop time of 1.30239 on 1 procs for 361 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49701144361 -3.49709555342 -3.49709555342 Force two-norm initial, final = 0.02638 2.4853e-10 Force max component initial, final = 0.0219278 6.2203e-11 Final line search alpha, max atom move = 0.5 3.11015e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 81.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 4.47 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.03 Other | | 0.1788 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108810 ave 108810 max 108810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108810 Ave neighs/atom = 938.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 930618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930618 -3.4961466 -3.4961466 70.7861 -17.966055 1.0943302 229.23003 -3.4961466 0 930700 -3.4961973 -3.4961973 1.0557489 1.2476016 0.3796382 1.5400071 -3.4961973 0 930800 -3.4961973 -3.4961973 0.001313089 0.0001236982 0.0022302339 0.0015853348 -3.4961973 0 930813 -3.4961973 -3.4961973 -0.00095668693 0.00033484957 -0.0019834218 -0.0012214885 -3.4961973 0 Loop time of 0.716542 on 1 procs for 195 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49614662239 -3.49619733261 -3.49619733261 Force two-norm initial, final = 0.0203084 2.06437e-07 Force max component initial, final = 0.0169406 1.46613e-07 Final line search alpha, max atom move = 1 1.46613e-07 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56511 | 0.56511 | 0.56511 | 0.0 | 78.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063359 | 0.063359 | 0.063359 | 0.0 | 8.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Other | | 0.08775 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108818 ave 108818 max 108818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108818 Ave neighs/atom = 938.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 930813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930813 -3.4955294 -3.4955294 49.005118 -14.509578 0.12388341 161.40105 -3.4955294 0 930900 -3.4955552 -3.4955552 0.88418369 1.372777 0.45875085 0.82102318 -3.4955552 0 931000 -3.4955552 -3.4955552 -0.00039821895 -0.0034159719 0.0040519072 -0.0018305922 -3.4955552 0 931100 -3.4955552 -3.4955552 -3.2778575e-05 -9.259453e-05 -0.00010261005 9.6868857e-05 -3.4955552 0 931168 -3.4955552 -3.4955552 2.8704663e-08 -3.0605167e-06 -2.5404712e-07 3.4006778e-06 -3.4955552 0 Loop time of 1.36001 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49552936691 -3.49555524784 -3.49555524784 Force two-norm initial, final = 0.0143257 6.19902e-10 Force max component initial, final = 0.011931 2.51384e-10 Final line search alpha, max atom move = 0.5 1.25692e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 80.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044485 | 0.044485 | 0.044485 | 0.0 | 3.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.03 Other | | 0.2154 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108778 ave 108778 max 108778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108778 Ave neighs/atom = 937.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 931168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931168 -3.4951527 -3.4951527 29.336487 -10.337192 0.52960142 97.817051 -3.4951527 0 931200 -3.4951622 -3.4951622 -3.2839821 0.064972661 -5.0197431 -4.8971759 -3.4951622 0 931300 -3.4951625 -3.4951625 -0.095654677 -0.35279965 0.22458708 -0.15875147 -3.4951625 0 931383 -3.4951625 -3.4951625 0.00023288228 -0.00089595714 0.0017589477 -0.00016434368 -3.4951625 0 Loop time of 0.825397 on 1 procs for 215 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 = -3.49515272185 -3.49516246601 -3.49516246601 Force two-norm initial, final = 0.0086985 1.54962e-07 Force max component initial, final = 0.0072321 1.30061e-07 Final line search alpha, max atom move = 1 1.30061e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62777 | 0.62777 | 0.62777 | 0.0 | 76.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057884 | 0.057884 | 0.057884 | 0.0 | 7.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.03 Other | | 0.1394 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 931383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931383 -3.495008 -3.495008 12.496809 -0.28621711 -1.0782525 38.854897 -3.495008 0 931400 -3.4950094 -3.4950094 0.75556896 -0.79504006 -0.051049224 3.1127962 -3.4950094 0 931500 -3.4950095 -3.4950095 0.097502172 0.13334182 0.116238 0.042926691 -3.4950095 0 931600 -3.4950095 -3.4950095 0.00021811947 0.0029717691 0.0033466788 -0.0056640895 -3.4950095 0 931700 -3.4950095 -3.4950095 -2.0457059e-05 -1.2695261e-05 -1.1377242e-05 -3.7298674e-05 -3.4950095 0 931800 -3.4950095 -3.4950095 -1.2681299e-06 -1.4974016e-06 -3.8498869e-07 -1.9219995e-06 -3.4950095 0 931900 -3.4950095 -3.4950095 -1.8714935e-08 4.8103212e-09 -6.3172984e-09 -5.4637829e-08 -3.4950095 0 931953 -3.4950095 -3.4950095 3.9786052e-09 -6.954296e-09 7.0605888e-09 1.1829523e-08 -3.4950095 0 Loop time of 2.11678 on 1 procs for 570 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49500802483 -3.49500953469 -3.49500953469 Force two-norm initial, final = 0.00341401 2.0225e-12 Force max component initial, final = 0.00287306 8.74717e-13 Final line search alpha, max atom move = 1 8.74717e-13 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7858 | 1.7858 | 1.7858 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099042 | 0.099042 | 0.099042 | 0.0 | 4.68 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.007525 | 0.007525 | 0.007525 | 0.0 | 0.36 Other | | 0.2242 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 931953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931953 -3.4950947 -3.4950947 -7.2424029 1.06658 -1.1220469 -21.671742 -3.4950947 0 932000 -3.4950952 -3.4950952 -0.068263855 0.083286562 -0.33162856 0.043550436 -3.4950952 0 932100 -3.4950952 -3.4950952 -2.5933913e-05 -0.0038746849 0.00033955253 0.0034573306 -3.4950952 0 932200 -3.4950952 -3.4950952 0.00022926759 0.00023747177 0.0003030848 0.0001472462 -3.4950952 0 932300 -3.4950952 -3.4950952 -6.6481184e-05 -2.4731399e-05 -9.6188021e-05 -7.8524133e-05 -3.4950952 0 932309 -3.4950952 -3.4950952 -2.6192456e-08 3.7895451e-07 -2.9025189e-07 -1.6727999e-07 -3.4950952 0 Loop time of 1.2801 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49509472738 -3.49509520094 -3.49509520094 Force two-norm initial, final = 0.00190192 2.02856e-09 Force max component initial, final = 0.00160256 5.5289e-10 Final line search alpha, max atom move = 0.5 2.76445e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061 | 0.061 | 0.061 | 0.0 | 4.77 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.03 Other | | 0.1691 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108730 ave 108730 max 108730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108730 Ave neighs/atom = 937.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 932309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932309 -3.4954117 -3.4954117 -23.813902 7.3026057 -0.93334274 -77.810969 -3.4954117 0 932400 -3.4954182 -3.4954182 -0.28597841 -0.37086224 -0.43331777 -0.053755224 -3.4954182 0 932500 -3.4954182 -3.4954182 9.9390395e-05 -0.0013750722 0.00077609289 0.00089715047 -3.4954182 0 932527 -3.4954182 -3.4954182 0.00012047282 0.00042962363 9.812022e-05 -0.00016632538 -3.4954182 0 Loop time of 0.777336 on 1 procs for 218 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49541173847 -3.49541824467 -3.49541824467 Force two-norm initial, final = 0.00690706 3.73394e-08 Force max component initial, final = 0.00575372 3.17652e-08 Final line search alpha, max atom move = 1 3.17652e-08 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67359 | 0.67359 | 0.67359 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032796 | 0.032796 | 0.032796 | 0.0 | 4.22 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Other | | 0.07067 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 932527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932527 -3.4959681 -3.4959681 -42.199329 10.767897 -2.5411415 -134.82474 -3.4959681 0 932600 -3.4959879 -3.4959879 0.75124236 0.88417476 0.97828159 0.39127074 -3.4959879 0 932700 -3.4959879 -3.4959879 0.0016692288 -0.0014769531 0.0073272264 -0.00084258689 -3.4959879 0 932800 -3.4959879 -3.4959879 1.5745893e-05 3.5885488e-06 -2.4075897e-05 6.7725027e-05 -3.4959879 0 932900 -3.4959879 -3.4959879 -1.2542429e-06 -1.2715448e-06 -8.2122187e-07 -1.6699621e-06 -3.4959879 0 932928 -3.4959879 -3.4959879 -3.4973865e-07 5.821134e-07 -1.8272703e-06 1.9594093e-07 -3.4959879 0 Loop time of 1.50561 on 1 procs for 401 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49596813641 -3.49598786431 -3.49598786431 Force two-norm initial, final = 0.0119425 1.50684e-10 Force max component initial, final = 0.00996865 1.35084e-10 Final line search alpha, max atom move = 1 1.35084e-10 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066663 | 0.066663 | 0.066663 | 0.0 | 4.43 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.2058 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 937.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 932928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932928 -3.4967716 -3.4967716 -59.354039 14.747197 -0.94017539 -191.86914 -3.4967716 0 933000 -3.4968118 -3.4968118 0.43531097 -0.031142007 1.1043209 0.23275397 -3.4968118 0 933087 -3.4968118 -3.4968118 -0.0026891904 -0.0050924969 -0.010764578 0.0077895039 -3.4968118 0 Loop time of 0.613207 on 1 procs for 159 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49677158741 -3.49681184649 -3.49681184649 Force two-norm initial, final = 0.0169652 1.08323e-06 Force max component initial, final = 0.014184 7.95606e-07 Final line search alpha, max atom move = 1 7.95606e-07 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49133 | 0.49133 | 0.49133 | 0.0 | 80.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029026 | 0.029026 | 0.029026 | 0.0 | 4.73 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Other | | 0.09264 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108858 ave 108858 max 108858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108858 Ave neighs/atom = 938.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 933087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933087 -3.4978325 -3.4978325 -76.944701 17.672484 -1.3314783 -247.17511 -3.4978325 0 933100 -3.4978939 -3.4978939 -69.116206 -64.690951 -48.495826 -94.16184 -3.4978939 0 933200 -3.4979007 -3.4979007 0.036621684 0.91098878 -0.17485842 -0.62626531 -3.4979007 0 933300 -3.4979007 -3.4979007 0.00042239162 0.020615328 0.0037260072 -0.023074161 -3.4979007 0 933400 -3.4979007 -3.4979007 -0.00015521497 0.00035080197 0.00011527693 -0.0009317238 -3.4979007 0 933442 -3.4979007 -3.4979007 -1.7721696e-07 -4.6200319e-06 2.6806524e-05 -2.2718143e-05 -3.4979007 0 Loop time of 1.29321 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49783249287 -3.49790074431 -3.49790074431 Force two-norm initial, final = 0.0218826 7.22885e-09 Force max component initial, final = 0.0182682 1.98067e-09 Final line search alpha, max atom move = 0.5 9.90334e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 2.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.03 Other | | 0.1351 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108930 ave 108930 max 108930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108930 Ave neighs/atom = 939.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 933442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933442 -3.4991668 -3.4991668 -93.577032 20.316156 0.1880183 -301.23527 -3.4991668 0 933500 -3.4992705 -3.4992705 1.0575336 -1.2868962 4.0040087 0.4554885 -3.4992705 0 933600 -3.4992706 -3.4992706 0.040458229 0.0057468113 0.029654976 0.0859729 -3.4992706 0 933700 -3.4992706 -3.4992706 0.0013767437 0.0034730759 0.0017982054 -0.0011410502 -3.4992706 0 933797 -3.4992706 -3.4992706 1.0643069e-07 4.720169e-06 -3.2213402e-06 -1.1795368e-06 -3.4992706 0 Loop time of 1.28527 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49916680349 -3.49927062223 -3.49927062223 Force two-norm initial, final = 0.0267252 3.95335e-09 Force max component initial, final = 0.0222568 9.08066e-10 Final line search alpha, max atom move = 0.5 4.54033e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 3.03 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.03 Other | | 0.1686 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 933797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933797 -3.5007909 -3.5007909 -111.90477 19.404295 -0.21046121 -354.90813 -3.5007909 0 933800 -3.500876 -3.500876 -126.73376 -301.22383 -237.9323 158.95485 -3.500876 0 933900 -3.5009382 -3.5009382 -1.8659164 -1.4075702 -1.4123943 -2.7777846 -3.5009382 0 934000 -3.5009383 -3.5009383 0.0012529495 0.0042789826 0.0015396759 -0.00205981 -3.5009383 0 934100 -3.5009383 -3.5009383 0.00029525105 -6.467221e-05 -3.7261676e-05 0.00098768702 -3.5009383 0 934122 -3.5009383 -3.5009383 5.6866849e-05 2.2040306e-05 7.3397857e-05 7.5162385e-05 -3.5009383 0 Loop time of 1.1961 on 1 procs for 325 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50079089836 -3.50093826017 -3.50093826017 Force two-norm initial, final = 0.0315447 8.28942e-09 Force max component initial, final = 0.0262126 5.55131e-09 Final line search alpha, max atom move = 1 5.55131e-09 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024659 | 0.024659 | 0.024659 | 0.0 | 2.06 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.03 Other | | 0.133 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108994 ave 108994 max 108994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108994 Ave neighs/atom = 939.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 934122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934122 -3.502719 -3.502719 -130.54438 15.238628 0.14553019 -407.0173 -3.502719 0 934200 -3.502917 -3.502917 -0.083774906 -0.10231592 1.2485381 -1.3975469 -3.502917 0 934300 -3.5029172 -3.5029172 -0.019319628 -0.26717652 0.022377197 0.18684044 -3.5029172 0 934400 -3.5029172 -3.5029172 -0.002005522 -0.0027086715 -0.008451509 0.0051436146 -3.5029172 0 934489 -3.5029172 -3.5029172 -0.0012675352 -0.00021704737 -0.002193403 -0.0013921552 -3.5029172 0 Loop time of 1.36335 on 1 procs for 367 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 = -3.50271897496 -3.50291717598 -3.50291717598 Force two-norm initial, final = 0.0362519 1.9979e-07 Force max component initial, final = 0.0300479 1.61854e-07 Final line search alpha, max atom move = 1 1.61854e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 79.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055121 | 0.055121 | 0.055121 | 0.0 | 4.04 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.03 Other | | 0.2221 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 934489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934489 -3.5049592 -3.5049592 -149.40379 8.3471044 2.1758024 -458.73426 -3.5049592 0 934500 -3.5051684 -3.5051684 -51.223267 -60.657721 -97.884689 4.8726083 -3.5051684 0 934600 -3.5052139 -3.5052139 2.273922 1.5893205 3.0303935 2.2020522 -3.5052139 0 934700 -3.505214 -3.505214 0.022674068 0.015499928 0.011730229 0.040792047 -3.505214 0 934800 -3.505214 -3.505214 -6.0775514e-05 0.0011237454 -0.002171435 0.00086536309 -3.505214 0 934845 -3.505214 -3.505214 1.128719e-06 1.9881762e-05 -1.8779485e-06 -1.4617656e-05 -3.505214 0 Loop time of 1.31888 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50495919189 -3.50521398253 -3.50521398253 Force two-norm initial, final = 0.0408841 2.22515e-08 Force max component initial, final = 0.0338486 4.64186e-09 Final line search alpha, max atom move = 0.5 2.32093e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 80.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084382 | 0.084382 | 0.084382 | 0.0 | 6.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.03 Other | | 0.1701 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109074 ave 109074 max 109074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109074 Ave neighs/atom = 940.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 934845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934845 -3.5075053 -3.5075053 -164.43163 -2.2408489 5.1123615 -496.16639 -3.5075053 0 934900 -3.5078128 -3.5078128 10.505415 34.216794 2.698618 -5.3991665 -3.5078128 0 935000 -3.5078143 -3.5078143 -0.11670967 -0.16540439 -0.049538784 -0.13518583 -3.5078143 0 935100 -3.5078143 -3.5078143 0.010773368 0.023578308 -0.019692434 0.028434231 -3.5078143 0 935200 -3.5078143 -3.5078143 2.7479083e-05 -0.00040734367 0.00076874842 -0.00027896751 -3.5078143 0 Loop time of 1.34941 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50750534822 -3.50781433455 -3.50781433455 Force two-norm initial, final = 0.0445008 2.89909e-07 Force max component initial, final = 0.0365897 8.04718e-08 Final line search alpha, max atom move = 0.5 4.02359e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 80.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071563 | 0.071563 | 0.071563 | 0.0 | 5.30 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.03 Other | | 0.1872 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 935200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935200 -3.5103127 -3.5103127 -177.08254 -17.270607 10.09858 -524.07559 -3.5103127 0 935300 -3.5106659 -3.5106659 -0.47047899 2.5103065 -1.1518645 -2.769879 -3.5106659 0 935400 -3.510666 -3.510666 -0.026898519 0.031878413 -0.16212931 0.049555338 -3.510666 0 935443 -3.510666 -3.510666 0.02526968 0.030619654 0.023893406 0.021295978 -3.510666 0 Loop time of 0.883558 on 1 procs for 243 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5103126721 -3.51066602633 -3.51066602633 Force two-norm initial, final = 0.0472496 3.65369e-06 Force max component initial, final = 0.0386242 2.25496e-06 Final line search alpha, max atom move = 1 2.25496e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76472 | 0.76472 | 0.76472 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044825 | 0.044825 | 0.044825 | 0.0 | 5.07 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Other | | 0.07367 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 935443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935443 -3.5132798 -3.5132798 -181.52218 -36.461905 21.843118 -529.94774 -3.5132798 0 935500 -3.5136499 -3.5136499 -19.910486 -21.2091 -16.513063 -22.009297 -3.5136499 0 935600 -3.513651 -3.513651 -0.024449141 -0.032544654 -0.067922971 0.027120202 -3.513651 0 935700 -3.513651 -3.513651 -0.00030193615 -0.00047009464 -0.0001956383 -0.00024007552 -3.513651 0 935798 -3.513651 -3.513651 1.0686831e-08 9.6709121e-07 -4.4663403e-07 -4.8839668e-07 -3.513651 0 Loop time of 1.32364 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51327983453 -3.51365095334 -3.51365095334 Force two-norm initial, final = 0.0481248 1.52572e-10 Force max component initial, final = 0.0390321 7.11753e-11 Final line search alpha, max atom move = 0.5 3.55877e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057348 | 0.057348 | 0.057348 | 0.0 | 4.33 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.03 Other | | 0.1875 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 935798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935798 -3.5162204 -3.5162204 -176.15283 -61.798859 37.09967 -503.7593 -3.5162204 0 935800 -3.5162848 -3.5162848 -312.14165 -456.87693 -593.59223 114.04421 -3.5162848 0 935900 -3.5165613 -3.5165613 -0.43744791 -0.44967009 -2.0721892 1.2095155 -3.5165613 0 936000 -3.5165614 -3.5165614 -0.045972265 -0.057367881 -0.08176777 0.0012188563 -3.5165614 0 936100 -3.5165614 -3.5165614 0.0020349429 0.0040152715 0.00066567708 0.00142388 -3.5165614 0 936153 -3.5165614 -3.5165614 1.4923999e-08 -4.1242691e-06 7.0044256e-06 -2.8353845e-06 -3.5165614 0 Loop time of 1.28668 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51622038996 -3.51656135718 -3.51656135718 Force two-norm initial, final = 0.0462152 1.75259e-08 Force max component initial, final = 0.0370797 3.76149e-09 Final line search alpha, max atom move = 0.5 1.88074e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0881 | 1.0881 | 1.0881 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066843 | 0.066843 | 0.066843 | 0.0 | 5.19 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.03 Other | | 0.1312 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 936153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936153 -3.5188384 -3.5188384 -158.23405 -91.297681 55.82318 -439.22766 -3.5188384 0 936200 -3.5190897 -3.5190897 13.864262 -2.3328757 55.178735 -11.253075 -3.5190897 0 936300 -3.5190936 -3.5190936 -0.31449925 1.1915716 -0.074664735 -2.0604046 -3.5190936 0 936400 -3.5190936 -3.5190936 -0.0039955975 -0.0096421164 0.014614633 -0.016959309 -3.5190936 0 936500 -3.5190936 -3.5190936 -0.0014693233 -0.0022506786 -0.00017518916 -0.001982102 -3.5190936 0 936508 -3.5190936 -3.5190936 3.9342027e-06 -0.00017098402 -0.00011959954 0.00030238616 -3.5190936 0 Loop time of 1.30141 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51883844185 -3.51909362326 -3.51909362326 Force two-norm initial, final = 0.0408164 5.00852e-08 Force max component initial, final = 0.0323111 2.22473e-08 Final line search alpha, max atom move = 0.5 1.11237e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 81.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 3.03 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.03 Other | | 0.1975 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 936508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936508 -3.5207802 -3.5207802 -119.08586 -124.70772 84.100998 -316.65085 -3.5207802 0 936600 -3.5209116 -3.5209116 2.0592498 2.126284 1.0816476 2.9698178 -3.5209116 0 936700 -3.5209116 -3.5209116 0.0062985177 0.011240743 0.0052045896 0.0024502208 -3.5209116 0 936800 -3.5209116 -3.5209116 8.6218898e-05 -3.6895086e-05 0.00043292039 -0.00013736861 -3.5209116 0 936900 -3.5209116 -3.5209116 -8.4594062e-06 -4.3711681e-06 -1.3704794e-05 -7.3022565e-06 -3.5209116 0 937000 -3.5209116 -3.5209116 -9.8049875e-09 -3.2571386e-08 -1.4593234e-09 4.6157466e-09 -3.5209116 0 Loop time of 1.81981 on 1 procs for 492 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52078015444 -3.52091160843 -3.52091160843 Force two-norm initial, final = 0.0310397 4.96777e-12 Force max component initial, final = 0.0232826 2.39435e-12 Final line search alpha, max atom move = 1 2.39435e-12 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099154 | 0.099154 | 0.099154 | 0.0 | 5.45 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.03 Other | | 0.1877 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109562 ave 109562 max 109562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109562 Ave neighs/atom = 944.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 937000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937000 -3.5217571 -3.5217571 -56.4337 -131.36864 114.07965 -152.01211 -3.5217571 0 937100 -3.5217891 -3.5217891 0.33457762 1.1839088 -0.27610872 0.095932771 -3.5217891 0 937200 -3.5217891 -3.5217891 -0.013941021 0.075010409 -0.17226459 0.055431117 -3.5217891 0 937300 -3.5217891 -3.5217891 -0.00050181254 -0.0010251992 -0.00095897467 0.00047873621 -3.5217891 0 937364 -3.5217891 -3.5217891 2.2280028e-07 -1.4725861e-06 1.1259378e-06 1.0150492e-06 -3.5217891 0 Loop time of 1.37179 on 1 procs for 364 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5217570823 -3.52178909832 -3.52178909832 Force two-norm initial, final = 0.0189996 6.82735e-09 Force max component initial, final = 0.0111733 1.41436e-09 Final line search alpha, max atom move = 0.5 7.0718e-10 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078765 | 0.078765 | 0.078765 | 0.0 | 5.74 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.03 Other | | 0.1392 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 937364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937364 -3.5217357 -3.5217357 3.5215683 -133.93253 134.82527 9.6719687 -3.5217357 0 937400 -3.5217385 -3.5217385 0.59231512 0.254822 0.1058204 1.416303 -3.5217385 0 937500 -3.5217385 -3.5217385 0.00033942179 0.00012033833 0.0001234798 0.00077444725 -3.5217385 0 937600 -3.5217385 -3.5217385 4.8261048e-08 1.6724599e-08 3.1223368e-08 9.6835177e-08 -3.5217385 0 937672 -3.5217385 -3.5217385 1.3995267e-09 3.0161526e-10 2.4873693e-09 1.4095956e-09 -3.5217385 0 Loop time of 1.13875 on 1 procs for 308 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 = -3.5217357393 -3.52173852582 -3.52173852582 Force two-norm initial, final = 0.0139951 2.15823e-13 Force max component initial, final = 0.00990852 1.82753e-13 Final line search alpha, max atom move = 1 1.82753e-13 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97164 | 0.97164 | 0.97164 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 3.42 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.03 Other | | 0.1278 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 937672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937672 -3.5218962 -3.5218962 -10.486661 -1.8691946 -1.4298261 -28.160963 -3.5218962 0 937700 -3.5218972 -3.5218972 -0.61171138 -0.44775916 -0.77271219 -0.61466279 -3.5218972 0 937800 -3.5218972 -3.5218972 -0.0016187054 -0.0013980572 -0.0029096567 -0.00054840242 -3.5218972 0 937900 -3.5218972 -3.5218972 -0.00010915495 3.0129364e-05 -0.00017828101 -0.0001793132 -3.5218972 0 938000 -3.5218972 -3.5218972 -4.3477335e-08 -2.0644043e-08 -5.2658873e-08 -5.712909e-08 -3.5218972 0 938033 -3.5218972 -3.5218972 -2.9863111e-10 -1.0620009e-08 1.6517977e-08 -6.7938606e-09 -3.5218972 0 Loop time of 1.30613 on 1 procs for 361 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52189619575 -3.52189719701 -3.52189719701 Force two-norm initial, final = 0.00261321 3.68663e-12 Force max component initial, final = 0.00206961 1.2139e-12 Final line search alpha, max atom move = 0.5 6.0695e-13 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1147 | 1.1147 | 1.1147 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026991 | 0.026991 | 0.026991 | 0.0 | 2.07 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.03 Other | | 0.1639 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 938033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938033 -3.5211616 -3.5211616 49.258488 -126.05135 143.88146 129.94536 -3.5211616 0 938100 -3.5211843 -3.5211843 -0.035375125 0.17057803 -0.033686447 -0.24301696 -3.5211843 0 938200 -3.5211843 -3.5211843 -0.018741369 0.02300311 -0.035721077 -0.043506139 -3.5211843 0 938300 -3.5211843 -3.5211843 -0.0044139717 -0.0040182714 -0.0086528546 -0.00057078916 -3.5211843 0 938389 -3.5211843 -3.5211843 1.3356668e-06 1.3409133e-05 -9.7229266e-06 3.2079356e-07 -3.5211843 0 Loop time of 1.30543 on 1 procs for 356 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52116162488 -3.52118431167 -3.52118431167 Force two-norm initial, final = 0.0185063 5.52189e-08 Force max component initial, final = 0.0105739 1.1549e-08 Final line search alpha, max atom move = 0.5 5.77451e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.08 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.03 Other | | 0.1479 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 938389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938389 -3.5200369 -3.5200369 80.479955 -103.57458 138.16583 206.84862 -3.5200369 0 938400 -3.520082 -3.520082 -8.8034556 -21.398308 -8.0513716 3.0393123 -3.520082 0 938500 -3.5200875 -3.5200875 -1.035517 -0.72007675 -1.5429125 -0.84356173 -3.5200875 0 938600 -3.5200875 -3.5200875 -0.00019634531 9.0379041e-05 -0.00081678085 0.00013736589 -3.5200875 0 938700 -3.5200875 -3.5200875 -5.0002312e-07 -3.1272408e-06 4.6010294e-07 1.1670685e-06 -3.5200875 0 938751 -3.5200875 -3.5200875 2.4418876e-09 7.1349202e-09 1.0219514e-09 -8.3120882e-10 -3.5200875 0 Loop time of 1.3001 on 1 procs for 362 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52003690112 -3.52008750058 -3.52008750058 Force two-norm initial, final = 0.022881 1.1854e-11 Force max component initial, final = 0.0152032 2.59795e-12 Final line search alpha, max atom move = 0.5 1.29897e-12 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026973 | 0.026973 | 0.026973 | 0.0 | 2.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.03 Other | | 0.1873 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 938751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938751 -3.5188262 -3.5188262 92.917917 -84.373476 125.45511 237.67211 -3.5188262 0 938800 -3.5188877 -3.5188877 -3.0437408 -6.2065496 -11.592336 8.6676628 -3.5188877 0 938900 -3.5188878 -3.5188878 -0.028367693 -0.12341896 -0.032454905 0.070770784 -3.5188878 0 939000 -3.5188878 -3.5188878 -0.00014771337 -0.0002040915 -0.00059582255 0.00035677394 -3.5188878 0 939100 -3.5188878 -3.5188878 -5.2800907e-07 -2.0811132e-06 -4.2103124e-07 9.1811727e-07 -3.5188878 0 939200 -3.5188878 -3.5188878 8.5493199e-11 -8.8400714e-10 -4.9245758e-09 6.0650626e-09 -3.5188878 0 939213 -3.5188878 -3.5188878 6.4326392e-09 6.0000462e-09 6.7286003e-09 6.5692711e-09 -3.5188878 0 Loop time of 1.73164 on 1 procs for 462 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 = -3.5188261632 -3.51888783194 -3.51888783194 Force two-norm initial, final = 0.0242865 8.53458e-13 Force max component initial, final = 0.0174723 4.94709e-13 Final line search alpha, max atom move = 1 4.94709e-13 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 82.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048093 | 0.048093 | 0.048093 | 0.0 | 2.78 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.2585 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 939213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939213 -3.5177223 -3.5177223 81.780765 -68.836823 101.96007 212.21905 -3.5177223 0 939300 -3.5177741 -3.5177741 1.0201183 1.0847568 0.27743017 1.6981678 -3.5177741 0 939400 -3.5177741 -3.5177741 0.0030221069 0.0031180025 0.0042162494 0.001732069 -3.5177741 0 939500 -3.5177741 -3.5177741 6.8619206e-06 8.9371396e-06 -2.063138e-05 3.2280002e-05 -3.5177741 0 939569 -3.5177741 -3.5177741 -1.2573998e-08 -3.8175159e-08 1.6656028e-08 -1.6202864e-08 -3.5177741 0 Loop time of 1.28858 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5177222577 -3.5177741151 -3.5177741151 Force two-norm initial, final = 0.0215233 4.33929e-11 Force max component initial, final = 0.0156048 9.2065e-12 Final line search alpha, max atom move = 0.5 4.60325e-12 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052955 | 0.052955 | 0.052955 | 0.0 | 4.11 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.03 Other | | 0.1847 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 939569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939569 -3.5168259 -3.5168259 68.167402 -50.138643 77.860964 176.77988 -3.5168259 0 939600 -3.5168604 -3.5168604 -12.420093 -28.37215 2.685755 -11.573886 -3.5168604 0 939700 -3.5168612 -3.5168612 -0.41726532 -0.087853264 -0.7591625 -0.4047802 -3.5168612 0 939800 -3.5168612 -3.5168612 -0.00039912728 -0.00082071984 0.00010694961 -0.00048361159 -3.5168612 0 939900 -3.5168612 -3.5168612 -2.6424926e-06 -6.8927938e-06 1.4019582e-06 -2.4366422e-06 -3.5168612 0 939936 -3.5168612 -3.5168612 -1.9084668e-07 -4.2409577e-07 6.1992002e-08 -2.1043629e-07 -3.5168612 0 Loop time of 1.38098 on 1 procs for 367 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51682594443 -3.51686117055 -3.51686117055 Force two-norm initial, final = 0.0175399 1.40486e-10 Force max component initial, final = 0.0130017 3.11992e-11 Final line search alpha, max atom move = 0.5 1.55996e-11 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028703 | 0.028703 | 0.028703 | 0.0 | 2.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1575 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 939936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939936 -3.5161952 -3.5161952 47.384917 -32.154574 50.470671 123.83865 -3.5161952 0 940000 -3.5162128 -3.5162128 0.010544183 0.14264206 0.15781759 -0.26882711 -3.5162128 0 940100 -3.5162128 -3.5162128 -0.036664743 -0.026805739 -0.047722443 -0.035466049 -3.5162128 0 940200 -3.5162128 -3.5162128 -0.00028138276 0.00016533387 -0.0073200263 0.0063105441 -3.5162128 0 940300 -3.5162128 -3.5162128 -0.00071250239 -0.0015851541 0.00051535964 -0.0010677127 -3.5162128 0 940400 -3.5162128 -3.5162128 -6.4124473e-06 1.1636059e-05 -2.2430389e-05 -8.4430113e-06 -3.5162128 0 940500 -3.5162128 -3.5162128 -1.8823651e-07 -2.6806443e-07 -1.2740632e-07 -1.6923879e-07 -3.5162128 0 940560 -3.5162128 -3.5162128 -9.1080324e-10 -1.26151e-09 -1.09807e-09 -3.7282969e-10 -3.5162128 0 Loop time of 2.32688 on 1 procs for 624 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51619515378 -3.51621281254 -3.51621281254 Force two-norm initial, final = 0.0121717 1.96983e-13 Force max component initial, final = 0.00910968 9.28137e-14 Final line search alpha, max atom move = 1 9.28137e-14 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.935 | 1.935 | 1.935 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09407 | 0.09407 | 0.09407 | 0.0 | 4.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.297 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 940560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940560 -3.5158593 -3.5158593 25.045081 -17.300506 26.240582 66.195168 -3.5158593 0 940600 -3.5158644 -3.5158644 -1.3840383 -0.9306107 -3.5484652 0.32696098 -3.5158644 0 940700 -3.5158645 -3.5158645 -0.033530403 -0.055206324 -0.040567909 -0.0048169751 -3.5158645 0 940800 -3.5158645 -3.5158645 -9.2789564e-05 -0.0001585008 -6.5261135e-05 -5.460676e-05 -3.5158645 0 940900 -3.5158645 -3.5158645 -1.2531284e-06 -1.266744e-06 -1.409551e-06 -1.08309e-06 -3.5158645 0 940917 -3.5158645 -3.5158645 -3.3570718e-08 -2.9056421e-08 -3.583957e-08 -3.5816163e-08 -3.5158645 0 Loop time of 1.28018 on 1 procs for 357 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51585931524 -3.51586446704 -3.51586446704 Force two-norm initial, final = 0.00650196 1.20906e-11 Force max component initial, final = 0.00487001 2.63689e-12 Final line search alpha, max atom move = 0.5 1.31844e-12 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038991 | 0.038991 | 0.038991 | 0.0 | 3.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.03 Other | | 0.1024 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 940917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940917 -3.5158289 -3.5158289 1.2778024 -4.875493 2.2281941 6.4807061 -3.5158289 0 941000 -3.515829 -3.515829 -0.018829936 -0.031540003 -0.01607592 -0.0088738859 -3.515829 0 941100 -3.515829 -3.515829 -9.245343e-05 -9.0157546e-05 -0.00037047309 0.00018327035 -3.515829 0 941200 -3.515829 -3.515829 5.3862952e-06 -9.4986666e-06 9.2717515e-06 1.6385801e-05 -3.515829 0 941272 -3.515829 -3.515829 -5.280919e-09 -1.9195223e-07 8.607927e-08 9.0030202e-08 -3.515829 0 Loop time of 1.34736 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.515828902 -3.51582896465 -3.51582896465 Force two-norm initial, final = 0.000744842 4.44881e-11 Force max component initial, final = 0.000476822 1.41231e-11 Final line search alpha, max atom move = 0.5 7.06157e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042995 | 0.042995 | 0.042995 | 0.0 | 3.19 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.03 Other | | 0.1181 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 941272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941272 -3.5161035 -3.5161035 -18.975756 12.969909 -19.574652 -50.322523 -3.5161035 0 941300 -3.5161064 -3.5161064 0.095464153 3.8426711 -2.7081695 -0.8481091 -3.5161064 0 941400 -3.5161065 -3.5161065 0.0071258809 0.020571772 -0.0055999796 0.0064058501 -3.5161065 0 941500 -3.5161065 -3.5161065 -1.3184247e-06 -5.9463017e-07 1.1706845e-05 -1.5067489e-05 -3.5161065 0 941552 -3.5161065 -3.5161065 -1.2563512e-08 -2.6594641e-07 4.2437474e-07 -1.9611887e-07 -3.5161065 0 Loop time of 1.0766 on 1 procs for 280 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51610348309 -3.51610649167 -3.51610649167 Force two-norm initial, final = 0.00490811 5.22067e-11 Force max component initial, final = 0.00370252 3.12223e-11 Final line search alpha, max atom move = 1 3.12223e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90434 | 0.90434 | 0.90434 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 2.07 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 Other | | 0.1495 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 941552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941552 -3.516675 -3.516675 -41.047892 27.34808 -42.82618 -107.66558 -3.516675 0 941600 -3.5166886 -3.5166886 -2.4261552 -5.2218791 4.1952071 -6.2517936 -3.5166886 0 941700 -3.5166886 -3.5166886 -0.0067630774 -0.023377305 0.015173764 -0.012085692 -3.5166886 0 941800 -3.5166886 -3.5166886 -0.00024856167 2.4311534e-05 -0.00081472403 4.4727501e-05 -3.5166886 0 941900 -3.5166886 -3.5166886 -1.5567821e-07 1.8657417e-06 -2.2128032e-06 -1.1997309e-07 -3.5166886 0 941915 -3.5166886 -3.5166886 -5.555857e-09 2.5109614e-08 -1.4802162e-09 -4.0296969e-08 -3.5166886 0 Loop time of 1.41868 on 1 procs for 363 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51667503934 -3.51668859279 -3.51668859279 Force two-norm initial, final = 0.0104481 5.00013e-11 Force max component initial, final = 0.00792116 9.08349e-12 Final line search alpha, max atom move = 0.5 4.54175e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058566 | 0.058566 | 0.058566 | 0.0 | 4.13 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.03 Other | | 0.1779 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 941915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941915 -3.5175206 -3.5175206 -56.84129 44.775458 -63.454878 -151.84445 -3.5175206 0 942000 -3.5175493 -3.5175493 -0.61790855 -0.47283414 -1.1341118 -0.24677967 -3.5175493 0 942100 -3.5175493 -3.5175493 0.00094314263 0.0033249475 -0.0040622519 0.0035667323 -3.5175493 0 942200 -3.5175493 -3.5175493 2.1496022e-05 3.9200402e-05 1.6962332e-05 8.3253312e-06 -3.5175493 0 942300 -3.5175493 -3.5175493 3.9394438e-08 2.0434079e-08 -6.8542427e-08 1.6629166e-07 -3.5175493 0 942400 -3.5175493 -3.5175493 2.3191485e-09 1.3320272e-09 3.3309138e-09 2.2945045e-09 -3.5175493 0 942448 -3.5175493 -3.5175493 -4.4162081e-10 4.593903e-11 -2.7215657e-10 -1.0986449e-09 -3.5175493 0 Loop time of 2.11025 on 1 procs for 533 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51752059905 -3.51754930262 -3.51754930262 Force two-norm initial, final = 0.0150461 1.02178e-13 Force max component initial, final = 0.0111702 8.08224e-14 Final line search alpha, max atom move = 1 8.08224e-14 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.76 | 1.76 | 1.76 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065937 | 0.065937 | 0.065937 | 0.0 | 3.12 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.03 Other | | 0.2835 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 942448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942448 -3.5185856 -3.5185856 -71.458099 58.971804 -84.580742 -188.76536 -3.5185856 0 942500 -3.5186305 -3.5186305 -0.18228719 3.5142886 0.67890341 -4.7400536 -3.5186305 0 942600 -3.5186308 -3.5186308 -0.30273224 -0.45206967 -0.2128212 -0.24330586 -3.5186308 0 942700 -3.5186308 -3.5186308 -0.089754418 -0.11062707 -0.1529592 -0.0056769783 -3.5186308 0 942800 -3.5186308 -3.5186308 0.00081668187 0.0031561692 0.0021027365 -0.0028088601 -3.5186308 0 942804 -3.5186308 -3.5186308 5.882241e-05 0.00010094809 5.3386952e-06 7.0180443e-05 -3.5186308 0 Loop time of 1.33111 on 1 procs for 356 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5185856094 -3.51863079735 -3.51863079735 Force two-norm initial, final = 0.0189105 1.72449e-07 Force max component initial, final = 0.0138839 3.31305e-08 Final line search alpha, max atom move = 0.5 1.65652e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 78.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058666 | 0.058666 | 0.058666 | 0.0 | 4.41 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.2257 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942804 -3.5197767 -3.5197767 -81.577447 74.596169 -104.6636 -214.6649 -3.5197767 0 942900 -3.5198333 -3.5198333 0.25741855 -0.25156704 0.360852 0.6629707 -3.5198333 0 943000 -3.5198333 -3.5198333 0.0049654689 -0.065870341 -0.067791717 0.14855847 -3.5198333 0 943100 -3.5198333 -3.5198333 -0.0024216246 -0.0021309896 -0.0035297608 -0.0016041233 -3.5198333 0 943200 -3.5198333 -3.5198333 1.5289272e-05 5.2090993e-05 -0.00011762225 0.00011139908 -3.5198333 0 943227 -3.5198333 -3.5198333 -0.00020968484 -0.00031238905 -8.3835872e-05 -0.00023282961 -3.5198333 0 Loop time of 1.57707 on 1 procs for 423 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51977666428 -3.51983332494 -3.51983332494 Force two-norm initial, final = 0.0216829 2.96316e-08 Force max component initial, final = 0.0157856 2.29632e-08 Final line search alpha, max atom move = 1 2.29632e-08 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 2.88 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.03 Other | | 0.1676 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 943227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943227 -3.5209359 -3.5209359 -75.597788 93.147182 -122.21473 -197.72582 -3.5209359 0 943300 -3.5209876 -3.5209876 1.1455155 2.1375812 -2.1518434 3.4508086 -3.5209876 0 943400 -3.5209876 -3.5209876 0.033280565 0.03260302 -0.035355566 0.10259424 -3.5209876 0 943500 -3.5209876 -3.5209876 0.00043274882 0.00013105389 0.0004959891 0.00067120346 -3.5209876 0 943600 -3.5209876 -3.5209876 -1.8858626e-05 -5.6248139e-05 9.117239e-05 -9.1500128e-05 -3.5209876 0 943700 -3.5209876 -3.5209876 -1.0991638e-07 3.8026058e-07 -3.2515634e-07 -3.8485337e-07 -3.5209876 0 943800 -3.5209876 -3.5209876 -1.6911789e-09 5.9711409e-09 -3.1025212e-09 -7.9421565e-09 -3.5209876 0 943877 -3.5209876 -3.5209876 -9.2259144e-10 -1.7853244e-10 -1.2367987e-09 -1.3524432e-09 -3.5209876 0 Loop time of 2.36597 on 1 procs for 650 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 = -3.5209358956 -3.52098763294 -3.52098763294 Force two-norm initial, final = 0.0214437 1.47137e-13 Force max component initial, final = 0.0145367 9.94362e-14 Final line search alpha, max atom move = 1 9.94362e-14 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0052 | 2.0052 | 2.0052 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090769 | 0.090769 | 0.090769 | 0.0 | 3.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.2691 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 943877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943877 -3.5218083 -3.5218083 -55.185308 114.17545 -133.80312 -145.92826 -3.5218083 0 943900 -3.5218359 -3.5218359 19.482394 18.920543 25.228523 14.298118 -3.5218359 0 944000 -3.5218379 -3.5218379 0.40852909 0.48820173 0.22598161 0.51140391 -3.5218379 0 944100 -3.5218379 -3.5218379 0.023057202 0.031373392 0.024679324 0.01311889 -3.5218379 0 944200 -3.5218379 -3.5218379 0.00014797494 -5.4217434e-05 0.00017666401 0.00032147826 -3.5218379 0 944300 -3.5218379 -3.5218379 5.7059532e-06 6.0212422e-06 -1.8284431e-07 1.1279462e-05 -3.5218379 0 944400 -3.5218379 -3.5218379 3.398449e-09 -9.5617948e-10 3.5755174e-09 7.5760092e-09 -3.5218379 0 944454 -3.5218379 -3.5218379 1.5023864e-09 6.1177676e-10 2.4014184e-09 1.4939642e-09 -3.5218379 0 Loop time of 2.13485 on 1 procs for 577 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52180830354 -3.52183786447 -3.52183786447 Force two-norm initial, final = 0.0186811 2.19623e-13 Force max component initial, final = 0.0107263 1.76526e-13 Final line search alpha, max atom move = 1 1.76526e-13 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8103 | 1.8103 | 1.8103 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079191 | 0.079191 | 0.079191 | 0.0 | 3.71 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.03 Other | | 0.2445 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 944454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944454 -3.522064 -3.522064 -15.090249 131.65527 -136.88581 -40.040214 -3.522064 0 944500 -3.5220687 -3.5220687 0.008874321 -0.7823511 -0.0023881475 0.81136221 -3.5220687 0 944600 -3.5220687 -3.5220687 -0.0039557259 -0.0060906346 -0.0023830811 -0.0033934619 -3.5220687 0 944700 -3.5220687 -3.5220687 -2.9325178e-05 -3.4439252e-05 -8.2943428e-06 -4.5241941e-05 -3.5220687 0 944725 -3.5220687 -3.5220687 -1.4580479e-06 -1.7395407e-06 -2.4047497e-06 -2.2985327e-07 -3.5220687 0 Loop time of 1.04359 on 1 procs for 271 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52206397443 -3.52206870756 -3.52206870756 Force two-norm initial, final = 0.0144418 3.06301e-10 Force max component initial, final = 0.0100602 1.76773e-10 Final line search alpha, max atom move = 1 1.76773e-10 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86778 | 0.86778 | 0.86778 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053326 | 0.053326 | 0.053326 | 0.0 | 5.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.03 Other | | 0.1221 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 944725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944725 -3.5213898 -3.5213898 45.070006 142.28404 -128.02985 120.95584 -3.5213898 0 944800 -3.5214099 -3.5214099 0.22084151 0.31587834 0.28273181 0.063914388 -3.5214099 0 944900 -3.5214099 -3.5214099 -0.0066263522 -0.0045848823 -0.015039157 -0.00025501718 -3.5214099 0 945000 -3.5214099 -3.5214099 0.00030634863 0.00017833349 0.00057728024 0.00016343216 -3.5214099 0 945100 -3.5214099 -3.5214099 4.0398215e-08 4.2615229e-07 1.3315018e-07 -4.3810783e-07 -3.5214099 0 945136 -3.5214099 -3.5214099 1.2688421e-07 1.2534897e-07 1.0140898e-07 1.5389467e-07 -3.5214099 0 Loop time of 1.54693 on 1 procs for 411 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52138979438 -3.52140991606 -3.52140991606 Force two-norm initial, final = 0.0179825 1.74052e-11 Force max component initial, final = 0.0104565 1.13093e-11 Final line search alpha, max atom move = 1 1.13093e-11 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084082 | 0.084082 | 0.084082 | 0.0 | 5.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.03 Other | | 0.1925 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 945136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945136 -3.5196705 -3.5196705 116.06306 141.2869 -106.8749 313.77718 -3.5196705 0 945200 -3.5197837 -3.5197837 1.4767164 -4.4903823 -3.0150046 11.935536 -3.5197837 0 945300 -3.5197838 -3.5197838 -0.35588335 -0.68458494 -0.43738345 0.054318343 -3.5197838 0 945400 -3.5197838 -3.5197838 -0.00094891247 0.00017599602 -0.0015223888 -0.0015003446 -3.5197838 0 945492 -3.5197838 -3.5197838 6.2822408e-08 -2.4637302e-06 1.0157333e-06 1.6364642e-06 -3.5197838 0 Loop time of 1.30305 on 1 procs for 356 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51967047811 -3.51978383359 -3.51978383359 Force two-norm initial, final = 0.0318099 4.09325e-09 Force max component initial, final = 0.0230622 1.11321e-09 Final line search alpha, max atom move = 0.5 5.56606e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039575 | 0.039575 | 0.039575 | 0.0 | 3.04 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.03 Other | | 0.119 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109514 ave 109514 max 109514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109514 Ave neighs/atom = 944.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 945492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945492 -3.5171072 -3.5171072 177.89546 121.31885 -80.740644 493.10816 -3.5171072 0 945500 -3.5173174 -3.5173174 -8.076302 -149.09219 113.75109 11.112192 -3.5173174 0 945600 -3.5173663 -3.5173663 -5.4357285 -5.6371837 -3.9374513 -6.7325506 -3.5173663 0 945700 -3.5173665 -3.5173665 0.86467503 0.89717724 0.39648208 1.3003658 -3.5173665 0 945800 -3.5173665 -3.5173665 -0.06634011 0.011789375 -0.075369085 -0.13544062 -3.5173665 0 945900 -3.5173665 -3.5173665 0.0034875557 0.0027788657 0.0068169545 0.00086684668 -3.5173665 0 946000 -3.5173665 -3.5173665 1.6233946e-05 3.5913732e-05 -9.355032e-06 2.2143138e-05 -3.5173665 0 946046 -3.5173665 -3.5173665 6.9975809e-07 -6.443646e-07 -2.3605471e-07 2.9796936e-06 -3.5173665 0 Loop time of 2.08817 on 1 procs for 554 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51710716451 -3.51736652663 -3.51736652663 Force two-norm initial, final = 0.0467049 2.31985e-10 Force max component initial, final = 0.0362532 2.19038e-10 Final line search alpha, max atom move = 1 2.19038e-10 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081088 | 0.081088 | 0.081088 | 0.0 | 3.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.03 Other | | 0.2785 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109442 ave 109442 max 109442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109442 Ave neighs/atom = 943.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 946046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946046 -3.5141041 -3.5141041 218.34041 91.296371 -54.609252 618.33413 -3.5141041 0 946100 -3.5144859 -3.5144859 -5.3762948 6.0008256 -30.289531 8.1598212 -3.5144859 0 946200 -3.5144883 -3.5144883 -0.53653937 -1.5365957 -0.42849779 0.3554754 -3.5144883 0 946300 -3.5144883 -3.5144883 -0.011066909 -0.030778987 0.010840459 -0.013262199 -3.5144883 0 946400 -3.5144883 -3.5144883 -4.9773729e-07 -0.00018561315 -0.00016469529 0.00034881523 -3.5144883 0 946500 -3.5144883 -3.5144883 2.9962357e-06 -8.0019417e-06 1.4278855e-05 2.7117934e-06 -3.5144883 0 946549 -3.5144883 -3.5144883 5.9695694e-07 2.1040225e-06 -1.9003121e-07 -1.2312048e-07 -3.5144883 0 Loop time of 1.93128 on 1 procs for 503 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 = -3.51410409666 -3.51448830663 -3.51448830663 Force two-norm initial, final = 0.0572709 1.94996e-10 Force max component initial, final = 0.0454803 1.54855e-10 Final line search alpha, max atom move = 1 1.54855e-10 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6867 | 1.6867 | 1.6867 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076046 | 0.076046 | 0.076046 | 0.0 | 3.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.03 Other | | 0.1677 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 946549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946549 -3.5110271 -3.5110271 233.89199 58.212477 -33.871724 677.33521 -3.5110271 0 946600 -3.5114702 -3.5114702 -4.6796646 -3.3695261 -1.2706541 -9.3988135 -3.5114702 0 946700 -3.511472 -3.511472 -0.056859314 -0.029126921 -0.018926398 -0.12252462 -3.511472 0 946800 -3.511472 -3.511472 0.015191324 0.015533237 0.01038854 0.019652196 -3.511472 0 946863 -3.511472 -3.511472 -0.0025416074 -0.0031687791 -0.0023646058 -0.0020914372 -3.511472 0 Loop time of 1.18234 on 1 procs for 314 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51102710203 -3.51147197694 -3.51147197694 Force two-norm initial, final = 0.0619962 3.92512e-07 Force max component initial, final = 0.0498478 2.33378e-07 Final line search alpha, max atom move = 1 2.33378e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98932 | 0.98932 | 0.98932 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041043 | 0.041043 | 0.041043 | 0.0 | 3.47 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.03 Other | | 0.1515 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 946863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946863 -3.5081223 -3.5081223 227.32902 25.066492 -19.433019 676.35359 -3.5081223 0 946900 -3.508545 -3.508545 -22.596942 20.017708 -22.808462 -65.000071 -3.508545 0 947000 -3.5085535 -3.5085535 -0.36479689 0.7976044 -1.7492692 -0.14272586 -3.5085535 0 947100 -3.5085535 -3.5085535 -0.04289774 -0.084491506 -0.078549735 0.034348021 -3.5085535 0 947200 -3.5085535 -3.5085535 -0.0023621049 -0.0054493163 -7.8575743e-05 -0.0015584226 -3.5085535 0 947218 -3.5085535 -3.5085535 3.7995863e-06 4.9925675e-06 9.8326954e-05 -9.1920763e-05 -3.5085535 0 Loop time of 1.38893 on 1 procs for 355 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50812226684 -3.50855350812 -3.50855350812 Force two-norm initial, final = 0.0614606 9.44952e-08 Force max component initial, final = 0.0498072 2.01203e-08 Final line search alpha, max atom move = 0.5 1.00601e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041627 | 0.041627 | 0.041627 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.03 Other | | 0.1294 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109202 ave 109202 max 109202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109202 Ave neighs/atom = 941.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 947218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947218 -3.5054861 -3.5054861 210.86524 2.6026308 -10.195879 640.18896 -3.5054861 0 947300 -3.5058662 -3.5058662 1.5199196 -5.6979731 9.3760861 0.88164567 -3.5058662 0 947400 -3.5058666 -3.5058666 0.24480429 -0.12891738 0.74948236 0.11384789 -3.5058666 0 947500 -3.5058666 -3.5058666 -0.025305016 0.022289297 0.0040128074 -0.10221715 -3.5058666 0 947582 -3.5058666 -3.5058666 0.00014834067 0.00025011601 4.6644275e-05 0.00014826174 -3.5058666 0 Loop time of 1.37154 on 1 procs for 364 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5054860835 -3.50586662662 -3.50586662662 Force two-norm initial, final = 0.0578259 1.078e-07 Force max component initial, final = 0.0471742 1.84874e-08 Final line search alpha, max atom move = 0.5 9.24369e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047912 | 0.047912 | 0.047912 | 0.0 | 3.49 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.03 Other | | 0.1577 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 947582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947582 -3.503163 -3.503163 191.74445 -6.2075593 -3.8830219 585.32394 -3.503163 0 947600 -3.5034568 -3.5034568 -33.67665 -35.213248 -16.93453 -48.882172 -3.5034568 0 947700 -3.5034779 -3.5034779 -0.10983388 0.2708164 0.51777951 -1.1180975 -3.5034779 0 947800 -3.5034779 -3.5034779 0.12460436 0.24434637 -0.1026306 0.2320973 -3.5034779 0 947900 -3.5034779 -3.5034779 -0.01006142 -0.019446939 0.0010567928 -0.011794113 -3.5034779 0 947911 -3.5034779 -3.5034779 -0.0018894492 0.0063685918 -0.0085562622 -0.0034806774 -3.5034779 0 Loop time of 1.21265 on 1 procs for 329 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50316300226 -3.50347789279 -3.50347789279 Force two-norm initial, final = 0.0525383 1.1473e-06 Force max component initial, final = 0.0431579 6.31212e-07 Final line search alpha, max atom move = 0.5 3.15606e-07 Iterations, force evaluations = 329 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98956 | 0.98956 | 0.98956 | 0.0 | 81.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062188 | 0.062188 | 0.062188 | 0.0 | 5.13 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.03 Other | | 0.1604 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109026 ave 109026 max 109026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109026 Ave neighs/atom = 939.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 947911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947911 -3.5011643 -3.5011643 167.7769 -15.900588 0.60147864 518.62981 -3.5011643 0 948000 -3.5014103 -3.5014103 -3.3074422 -6.2874234 0.26279805 -3.8977012 -3.5014103 0 948100 -3.5014103 -3.5014103 0.0031622435 0.0025226631 0.0056498555 0.0013142118 -3.5014103 0 948191 -3.5014103 -3.5014103 -6.4010498e-05 8.370757e-05 -0.00015773993 -0.00011799913 -3.5014103 0 Loop time of 1.06632 on 1 procs for 280 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 = -3.50116433842 -3.5014103171 -3.5014103171 Force two-norm initial, final = 0.0462965 1.67742e-08 Force max component initial, final = 0.0382628 1.1643e-08 Final line search alpha, max atom move = 1 1.1643e-08 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87213 | 0.87213 | 0.87213 | 0.0 | 81.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047894 | 0.047894 | 0.047894 | 0.0 | 4.49 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.03 Other | | 0.1459 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108962 ave 108962 max 108962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108962 Ave neighs/atom = 939.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 948191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948191 -3.4994773 -3.4994773 139.77846 -22.397495 0.19877019 441.5341 -3.4994773 0 948200 -3.4996252 -3.4996252 49.868608 40.973014 63.016284 45.616525 -3.4996252 0 948300 -3.4996586 -3.4996586 -0.47486378 -0.49022505 -0.45666659 -0.47769969 -3.4996586 0 948400 -3.4996586 -3.4996586 -0.00023154124 -0.0011592882 0.0019716372 -0.0015069726 -3.4996586 0 Loop time of 0.801753 on 1 procs for 209 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49947725202 -3.49965861013 -3.49965861013 Force two-norm initial, final = 0.0393689 2.54028e-07 Force max component initial, final = 0.0325923 1.45598e-07 Final line search alpha, max atom move = 1 1.45598e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70072 | 0.70072 | 0.70072 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016522 | 0.016522 | 0.016522 | 0.0 | 2.06 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Other | | 0.08421 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 948400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948400 -3.4980805 -3.4980805 115.44517 -23.136397 1.0193594 368.45256 -3.4980805 0 948500 -3.4982081 -3.4982081 -1.2951362 0.78780295 -3.06201 -1.6112016 -3.4982081 0 948600 -3.4982081 -3.4982081 -0.0074930664 9.9929624e-05 -0.018770838 -0.0038082907 -3.4982081 0 948700 -3.4982081 -3.4982081 -4.2639303e-05 6.4443981e-05 -0.00019860171 6.239817e-06 -3.4982081 0 948800 -3.4982081 -3.4982081 1.4008115e-07 -8.1831421e-07 -8.798152e-07 2.1183729e-06 -3.4982081 0 948900 -3.4982081 -3.4982081 -3.9840599e-08 -1.2685215e-07 -1.285869e-07 1.3591725e-07 -3.4982081 0 949000 -3.4982081 -3.4982081 -1.6546926e-09 -7.1338507e-10 -8.1828524e-10 -3.4324074e-09 -3.4982081 0 949067 -3.4982081 -3.4982081 -4.4520892e-10 -8.3770846e-11 -3.0090777e-10 -9.5094816e-10 -3.4982081 0 Loop time of 2.51114 on 1 procs for 667 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49808052412 -3.4982081089 -3.4982081089 Force two-norm initial, final = 0.0327658 1.3129e-13 Force max component initial, final = 0.0272103 7.0228e-14 Final line search alpha, max atom move = 1 7.0228e-14 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1265 | 2.1265 | 2.1265 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062318 | 0.062318 | 0.062318 | 0.0 | 2.48 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.3214 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108834 ave 108834 max 108834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108834 Ave neighs/atom = 938.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 949067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949067 -3.4969598 -3.4969598 89.996881 -25.280965 -0.60008006 295.87169 -3.4969598 0 949100 -3.4970412 -3.4970412 -4.8387814 3.4879354 -17.650652 -0.35362731 -3.4970412 0 949200 -3.4970433 -3.4970433 -0.24297631 0.097232006 -1.5582736 0.73211272 -3.4970433 0 949300 -3.4970434 -3.4970434 0.056859956 0.11862322 0.0054098021 0.04654685 -3.4970434 0 949400 -3.4970434 -3.4970434 -0.0028163133 -0.0090279072 -0.0072598524 0.0078388198 -3.4970434 0 949423 -3.4970434 -3.4970434 3.5350581e-07 -0.00013768709 9.143101e-05 4.7316596e-05 -3.4970434 0 Loop time of 1.34948 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.4969597864 -3.49704337642 -3.49704337642 Force two-norm initial, final = 0.0262957 1.65563e-07 Force max component initial, final = 0.0218589 3.24951e-08 Final line search alpha, max atom move = 0.5 1.62476e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 79.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056785 | 0.056785 | 0.056785 | 0.0 | 4.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.03 Other | | 0.2209 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108842 Ave neighs/atom = 938.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 949423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949423 -3.496099 -3.496099 69.721872 -18.724226 -0.33218449 228.22203 -3.496099 0 949500 -3.4961492 -3.4961492 0.057710276 -0.78118437 1.3994182 -0.445103 -3.4961492 0 949600 -3.4961492 -3.4961492 -0.064727015 -0.026736347 -0.071052771 -0.096391928 -3.4961492 0 949700 -3.4961492 -3.4961492 0.00097106799 0.0012460101 0.00073302417 0.00093416974 -3.4961492 0 949800 -3.4961492 -3.4961492 -2.764632e-06 -9.2541338e-06 -1.5929078e-05 1.6889316e-05 -3.4961492 0 949842 -3.4961492 -3.4961492 -6.6052931e-08 -7.0105077e-06 5.2309909e-06 1.581358e-06 -3.4961492 0 Loop time of 1.5578 on 1 procs for 419 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49609899133 -3.49614924525 -3.49614924525 Force two-norm initial, final = 0.0202212 6.70257e-10 Force max component initial, final = 0.0168664 5.18243e-10 Final line search alpha, max atom move = 1 5.18243e-10 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2426 | 1.2426 | 1.2426 | 0.0 | 79.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12443 | 0.12443 | 0.12443 | 0.0 | 7.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.03 Other | | 0.1901 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108810 ave 108810 max 108810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108810 Ave neighs/atom = 938.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 949842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949842 -3.4954847 -3.4954847 49.911066 -13.540678 1.9038191 161.37006 -3.4954847 0 949900 -3.4955105 -3.4955105 -1.2265153 -0.10677911 -1.8449229 -1.727844 -3.4955105 0 950000 -3.4955106 -3.4955106 -0.0014692431 0.00044719219 -0.0064711169 0.0016161955 -3.4955106 0 950100 -3.4955106 -3.4955106 -1.0166919e-05 -9.774069e-06 -8.0118681e-06 -1.2714821e-05 -3.4955106 0 950200 -3.4955106 -3.4955106 -1.03594e-08 1.1513571e-09 -1.5127707e-09 -3.0716788e-08 -3.4955106 0 950300 -3.4955106 -3.4955106 -2.1067545e-09 3.4679428e-09 4.7369875e-09 -1.4525194e-08 -3.4955106 0 950388 -3.4955106 -3.4955106 3.1282852e-09 2.922662e-09 3.1142269e-09 3.3479667e-09 -3.4955106 0 Loop time of 2.02939 on 1 procs for 546 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 = -3.49548469748 -3.49551056558 -3.49551056558 Force two-norm initial, final = 0.0143014 4.93944e-13 Force max component initial, final = 0.0119288 2.47491e-13 Final line search alpha, max atom move = 1 2.47491e-13 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7456 | 1.7456 | 1.7456 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074778 | 0.074778 | 0.074778 | 0.0 | 3.68 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.03 Other | | 0.2082 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108794 ave 108794 max 108794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108794 Ave neighs/atom = 937.879 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 950388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950388 -3.4951117 -3.4951117 28.311459 -10.748255 0.32810485 95.354526 -3.4951117 0 950400 -3.4951202 -3.4951202 -4.566371 4.8191248 0.018943824 -18.537182 -3.4951202 0 950500 -3.4951212 -3.4951212 -0.07838395 -0.0875004 -0.25266997 0.10501852 -3.4951212 0 950600 -3.4951212 -3.4951212 -9.6682357e-05 -0.00014922389 -0.00023145596 9.0632774e-05 -3.4951212 0 950700 -3.4951212 -3.4951212 -6.0237316e-07 6.9965027e-07 -2.4599438e-06 -4.6825956e-08 -3.4951212 0 950800 -3.4951212 -3.4951212 -1.1282679e-08 -1.5709939e-08 -1.5431523e-08 -2.706574e-09 -3.4951212 0 950825 -3.4951212 -3.4951212 -1.7272949e-09 -1.6521411e-09 -6.7746458e-10 -2.8522791e-09 -3.4951212 0 Loop time of 1.69525 on 1 procs for 437 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49511169628 -3.49512117593 -3.49512117593 Force two-norm initial, final = 0.00852504 3.13306e-13 Force max component initial, final = 0.00705015 2.10887e-13 Final line search alpha, max atom move = 1 2.10887e-13 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 2.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.03 Other | | 0.1749 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108714 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 937.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 950825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950825 -3.4949696 -3.4949696 13.046754 0.014121019 0.43645026 38.689691 -3.4949696 0 950900 -3.4949711 -3.4949711 -0.07702752 0.028222421 -0.015827927 -0.24347705 -3.4949711 0 951000 -3.4949711 -3.4949711 0.023582028 0.022222165 0.030504023 0.018019896 -3.4949711 0 951100 -3.4949711 -3.4949711 -4.161655e-05 -9.2790255e-05 -0.00015996597 0.00012790658 -3.4949711 0 951192 -3.4949711 -3.4949711 2.6490154e-07 -1.0010854e-06 -4.2228687e-07 2.2180769e-06 -3.4949711 0 Loop time of 1.37999 on 1 procs for 367 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49496962059 -3.49497109877 -3.49497109877 Force two-norm initial, final = 0.003388 5.97071e-10 Force max component initial, final = 0.00286088 1.64015e-10 Final line search alpha, max atom move = 0.5 8.20074e-11 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 2.06 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.03 Other | | 0.2117 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108778 ave 108778 max 108778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108778 Ave neighs/atom = 937.741 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 951192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951192 -3.4950579 -3.4950579 -8.1902122 0.45005215 -2.149665 -22.871024 -3.4950579 0 951200 -3.4950584 -3.4950584 -1.3903081 0.08823521 -1.413996 -2.8451636 -3.4950584 0 951300 -3.4950584 -3.4950584 0.021032844 0.012984681 0.043411853 0.0067019975 -3.4950584 0 951400 -3.4950584 -3.4950584 -2.1890507e-05 3.8643549e-05 -3.8401571e-05 -6.5913499e-05 -3.4950584 0 951500 -3.4950584 -3.4950584 1.4249076e-06 2.7551054e-06 1.9096759e-06 -3.9005869e-07 -3.4950584 0 951600 -3.4950584 -3.4950584 -4.207079e-08 -4.9060369e-08 -6.0221394e-09 -7.1129861e-08 -3.4950584 0 951649 -3.4950584 -3.4950584 1.166139e-08 2.4967494e-08 8.5808533e-09 1.4358227e-09 -3.4950584 0 Loop time of 1.65724 on 1 procs for 457 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49505792819 -3.4950584458 -3.4950584458 Force two-norm initial, final = 0.00200088 2.2147e-12 Force max component initial, final = 0.00169126 1.84624e-12 Final line search alpha, max atom move = 1 1.84624e-12 Iterations, force evaluations = 457 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 80.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 7.41 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.03 Other | | 0.1935 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108746 ave 108746 max 108746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108746 Ave neighs/atom = 937.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 951649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951649 -3.4953778 -3.4953778 -25.94378 6.4730778 -3.5406251 -80.763794 -3.4953778 0 951700 -3.4953846 -3.4953846 -1.09423 -0.57669158 -2.322525 -0.38347351 -3.4953846 0 951800 -3.4953846 -3.4953846 -0.00076892908 -0.047675055 0.12388821 -0.078519944 -3.4953846 0 951900 -3.4953846 -3.4953846 0.00083926111 4.3270929e-05 0.0012379289 0.0012365835 -3.4953846 0 951957 -3.4953846 -3.4953846 -0.00024088973 -0.00023396603 -0.00030897928 -0.00017972388 -3.4953846 0 Loop time of 1.18064 on 1 procs for 308 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49537783905 -3.49538461676 -3.49538461676 Force two-norm initial, final = 0.00711567 3.23487e-08 Force max component initial, final = 0.00597213 2.28457e-08 Final line search alpha, max atom move = 1 2.28457e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0588 | 1.0588 | 1.0588 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 3.78 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.03 Other | | 0.07672 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108682 ave 108682 max 108682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108682 Ave neighs/atom = 936.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 951957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951957 -3.4959372 -3.4959372 -40.865251 11.596534 -0.89127531 -133.30101 -3.4959372 0 952000 -3.4959568 -3.4959568 0.65303997 0.4885106 0.17598108 1.2946282 -3.4959568 0 952100 -3.4959569 -3.4959569 0.0012518578 -0.020252097 -0.019699043 0.043706713 -3.4959569 0 952200 -3.4959569 -3.4959569 -0.00018436598 0.00015542936 -2.1886458e-05 -0.00068664085 -3.4959569 0 952300 -3.4959569 -3.4959569 2.6097252e-05 1.5904163e-05 3.4076431e-05 2.8311161e-05 -3.4959569 0 952312 -3.4959569 -3.4959569 -2.9549615e-07 -3.0992145e-08 2.9811248e-06 -3.8366211e-06 -3.4959569 0 Loop time of 1.27785 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.49593722197 -3.49595688881 -3.49595688881 Force two-norm initial, final = 0.0118614 2.8858e-09 Force max component initial, final = 0.00985603 6.31325e-10 Final line search alpha, max atom move = 0.5 3.15663e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026566 | 0.026566 | 0.026566 | 0.0 | 2.08 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.03 Other | | 0.1184 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108666 ave 108666 max 108666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108666 Ave neighs/atom = 936.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 952312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952312 -3.4967426 -3.4967426 -59.529116 14.987314 -1.096975 -192.47769 -3.4967426 0 952400 -3.4967831 -3.4967831 -0.96842898 -0.62134902 -0.70442151 -1.5795164 -3.4967831 0 952500 -3.4967831 -3.4967831 -0.0084848368 0.0067153404 -0.013061346 -0.019108505 -3.4967831 0 952600 -3.4967831 -3.4967831 0.00024642433 0.00090262171 -0.00044922156 0.00028587283 -3.4967831 0 952616 -3.4967831 -3.4967831 0.00053447644 0.00046199274 0.00063206899 0.00050936758 -3.4967831 0 Loop time of 1.09297 on 1 procs for 304 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49674262402 -3.49678314272 -3.49678314272 Force two-norm initial, final = 0.0170191 7.87692e-08 Force max component initial, final = 0.0142291 4.67163e-08 Final line search alpha, max atom move = 1 4.67163e-08 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89805 | 0.89805 | 0.89805 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062817 | 0.062817 | 0.062817 | 0.0 | 5.75 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.03 Other | | 0.1317 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108874 ave 108874 max 108874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108874 Ave neighs/atom = 938.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 952616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952616 -3.4978061 -3.4978061 -76.354088 18.265853 0.30451857 -247.63263 -3.4978061 0 952700 -3.4978746 -3.4978746 0.46023639 0.48889993 0.013787053 0.8780222 -3.4978746 0 952800 -3.4978746 -3.4978746 0.0063985285 0.0031373154 0.0039820901 0.01207618 -3.4978746 0 952896 -3.4978746 -3.4978746 0.00012973052 1.3271134e-05 0.00021925093 0.0001566695 -3.4978746 0 Loop time of 1.04796 on 1 procs for 280 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.4978060856 -3.49787459209 -3.49787459209 Force two-norm initial, final = 0.0219241 3.67224e-08 Force max component initial, final = 0.0183021 1.62e-08 Final line search alpha, max atom move = 1 1.62e-08 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87291 | 0.87291 | 0.87291 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048302 | 0.048302 | 0.048302 | 0.0 | 4.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.03 Other | | 0.1264 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108890 ave 108890 max 108890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108890 Ave neighs/atom = 938.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 952896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952896 -3.4991425 -3.4991425 -93.361734 21.057686 0.22079023 -301.36368 -3.4991425 0 952900 -3.4992103 -3.4992103 42.744283 6.2700763 32.521724 89.441047 -3.4992103 0 953000 -3.4992464 -3.4992464 -0.8759983 -1.9968173 -1.4409689 0.80979136 -3.4992464 0 953100 -3.4992465 -3.4992465 0.0065330842 -0.0042456601 -0.014958317 0.03880323 -3.4992465 0 953192 -3.4992465 -3.4992465 0.00011386728 0.00080591322 0.00087119086 -0.0013355022 -3.4992465 0 Loop time of 1.10081 on 1 procs for 296 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.49914245231 -3.49924654076 -3.49924654076 Force two-norm initial, final = 0.0267492 1.84742e-07 Force max component initial, final = 0.0222665 9.86742e-08 Final line search alpha, max atom move = 1 9.86742e-08 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88551 | 0.88551 | 0.88551 | 0.0 | 80.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072102 | 0.072102 | 0.072102 | 0.0 | 6.55 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.03 Other | | 0.1427 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109034 ave 109034 max 109034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109034 Ave neighs/atom = 939.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 953192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953192 -3.5007696 -3.5007696 -111.34701 20.382715 0.6378818 -355.06164 -3.5007696 0 953200 -3.5008901 -3.5008901 -31.027663 -40.293885 -2.6341003 -50.155005 -3.5008901 0 953300 -3.5009173 -3.5009173 1.0377646 1.6046294 0.93224445 0.57641985 -3.5009173 0 953400 -3.5009173 -3.5009173 0.0041312218 0.01054371 0.0021149803 -0.00026502525 -3.5009173 0 953500 -3.5009173 -3.5009173 5.2624979e-05 9.7806183e-05 0.00022035507 -0.00016028632 -3.5009173 0 953600 -3.5009173 -3.5009173 -2.3277094e-05 3.6092137e-05 -1.3574875e-05 -9.2348544e-05 -3.5009173 0 953700 -3.5009173 -3.5009173 -8.2610525e-07 -3.8347825e-06 2.3550162e-07 1.1209651e-06 -3.5009173 0 953800 -3.5009173 -3.5009173 1.3472346e-08 1.123875e-09 -1.3305504e-09 4.0623713e-08 -3.5009173 0 953886 -3.5009173 -3.5009173 1.7132648e-09 8.234237e-10 2.2598274e-09 2.0565433e-09 -3.5009173 0 Loop time of 2.5403 on 1 procs for 694 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 = -3.50076957573 -3.50091727797 -3.50091727797 Force two-norm initial, final = 0.0315708 3.22773e-13 Force max component initial, final = 0.0262241 1.6684e-13 Final line search alpha, max atom move = 1 1.6684e-13 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1556 | 2.1556 | 2.1556 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096951 | 0.096951 | 0.096951 | 0.0 | 3.82 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.2868 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108970 ave 108970 max 108970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108970 Ave neighs/atom = 939.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 953886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953886 -3.5027004 -3.5027004 -130.75752 15.102165 0.33764966 -407.71238 -3.5027004 0 953900 -3.5028716 -3.5028716 -14.362846 -51.673168 -25.735679 34.320308 -3.5028716 0 954000 -3.5028993 -3.5028993 -2.2746674 0.58849755 -2.8868521 -4.5256477 -3.5028993 0 954100 -3.5028993 -3.5028993 0.19147218 0.15507878 0.13739628 0.28194147 -3.5028993 0 954200 -3.5028993 -3.5028993 -0.016539133 -0.0077767233 0.0079606012 -0.049801276 -3.5028993 0 954241 -3.5028993 -3.5028993 5.609732e-06 -0.0011762143 0.0013089863 -0.00011594275 -3.5028993 0 Loop time of 1.28257 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50270039933 -3.5028993291 -3.5028993291 Force two-norm initial, final = 0.0363121 2.95273e-07 Force max component initial, final = 0.0300994 9.65924e-08 Final line search alpha, max atom move = 0.5 4.82962e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062693 | 0.062693 | 0.062693 | 0.0 | 4.89 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.03 Other | | 0.1448 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109066 ave 109066 max 109066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109066 Ave neighs/atom = 940.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 954241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954241 -3.5049449 -3.5049449 -149.68149 8.1587156 2.3817598 -459.58494 -3.5049449 0 954300 -3.5052003 -3.5052003 -3.2842453 -5.544851 -2.8790715 -1.4288135 -3.5052003 0 954400 -3.5052006 -3.5052006 -0.11768458 -0.42147531 0.1137484 -0.045326834 -3.5052006 0 954500 -3.5052006 -3.5052006 -0.00031663411 -0.00025569503 -0.00033450232 -0.00035970497 -3.5052006 0 954549 -3.5052006 -3.5052006 0.001025919 -0.00039706345 0.0015026043 0.0019722162 -3.5052006 0 Loop time of 1.12365 on 1 procs for 308 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.50494487113 -3.50520064335 -3.50520064335 Force two-norm initial, final = 0.0409586 1.88869e-07 Force max component initial, final = 0.0339115 1.45527e-07 Final line search alpha, max atom move = 1 1.45527e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93408 | 0.93408 | 0.93408 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 2.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.03 Other | | 0.1659 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109050 ave 109050 max 109050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109050 Ave neighs/atom = 940.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 954549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954549 -3.5074963 -3.5074963 -165.55283 -3.5965079 4.6668993 -497.72889 -3.5074963 0 954600 -3.5078049 -3.5078049 11.561672 -29.231152 30.694342 33.221825 -3.5078049 0 954700 -3.507807 -3.507807 -0.51286073 -0.51016873 -0.55100481 -0.47740865 -3.507807 0 954800 -3.507807 -3.507807 -0.00014745592 -0.0009584676 -0.002849297 0.0033653969 -3.507807 0 954900 -3.507807 -3.507807 0.00034525102 -7.5882483e-05 0.00035649528 0.00075514026 -3.507807 0 954904 -3.507807 -3.507807 -4.5845419e-07 -2.2979381e-05 3.1151675e-05 -9.5476563e-06 -3.507807 0 Loop time of 1.32178 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.50749634977 -3.50780704039 -3.50780704039 Force two-norm initial, final = 0.0446293 2.16425e-08 Force max component initial, final = 0.0367051 5.06061e-09 Final line search alpha, max atom move = 0.5 2.53031e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 78.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 9.06 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.03 Other | | 0.1697 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109226 ave 109226 max 109226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109226 Ave neighs/atom = 941.603 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 954904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954904 -3.5103124 -3.5103124 -176.43476 -16.50664 12.172365 -524.97 -3.5103124 0 955000 -3.5106673 -3.5106673 -3.2000561 -5.5890817 -3.7214333 -0.28965319 -3.5106673 0 955100 -3.5106673 -3.5106673 -0.0074640266 -0.0068986779 -0.00339552 -0.012097882 -3.5106673 0 955200 -3.5106673 -3.5106673 -6.7778026e-05 4.3674247e-05 0.00016069634 -0.00040770466 -3.5106673 0 955259 -3.5106673 -3.5106673 1.047862e-08 5.4924471e-07 -2.8840237e-08 -4.8896861e-07 -3.5106673 0 Loop time of 1.27072 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51031238012 -3.51066734627 -3.51066734627 Force two-norm initial, final = 0.0473417 4.10416e-10 Force max component initial, final = 0.0386901 1.20858e-10 Final line search alpha, max atom move = 0.5 6.04291e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042687 | 0.042687 | 0.042687 | 0.0 | 3.36 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.03 Other | | 0.1592 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 955259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955259 -3.5132909 -3.5132909 -182.23688 -36.990745 22.183716 -531.90362 -3.5132909 0 955300 -3.5136587 -3.5136587 10.430296 -3.3911741 14.989664 19.692397 -3.5136587 0 955400 -3.5136642 -3.5136642 0.14583949 0.065436645 0.44654424 -0.074462405 -3.5136642 0 955500 -3.5136642 -3.5136642 0.0035983772 0.0056140003 0.0021462706 0.0030348609 -3.5136642 0 955600 -3.5136642 -3.5136642 0.00033415927 -5.9707402e-05 0.0011662665 -0.0001040813 -3.5136642 0 955614 -3.5136642 -3.5136642 -2.1325397e-06 -1.0593068e-05 4.718224e-05 -4.2986791e-05 -3.5136642 0 Loop time of 1.31888 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51329085689 -3.51366424684 -3.51366424684 Force two-norm initial, final = 0.0483041 2.83394e-08 Force max component initial, final = 0.0391761 5.36633e-09 Final line search alpha, max atom move = 0.5 2.68317e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 77.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099293 | 0.099293 | 0.099293 | 0.0 | 7.53 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.03 Other | | 0.1907 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 955614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955614 -3.5162484 -3.5162484 -177.17251 -62.495055 37.578592 -506.60108 -3.5162484 0 955700 -3.5165933 -3.5165933 -5.4810808 -3.5791677 -8.8194559 -4.0446188 -3.5165933 0 955800 -3.5165936 -3.5165936 -0.23086187 -0.36146754 -0.43655688 0.10543882 -3.5165936 0 955900 -3.5165936 -3.5165936 -0.0047300581 0.00028962949 -0.0098208616 -0.0046589422 -3.5165936 0 955963 -3.5165936 -3.5165936 0.00081162873 0.00014848225 0.0017726778 0.00051372611 -3.5165936 0 Loop time of 1.2575 on 1 procs for 349 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51624841778 -3.51659358564 -3.51659358564 Force two-norm initial, final = 0.0464808 1.57709e-07 Force max component initial, final = 0.0372888 1.304e-07 Final line search alpha, max atom move = 1 1.304e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 81.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062167 | 0.062167 | 0.062167 | 0.0 | 4.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.03 Other | | 0.1689 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 955963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955963 -3.5188918 -3.5188918 -158.87865 -91.649331 58.708662 -443.69529 -3.5188918 0 956000 -3.5191471 -3.5191471 11.452817 16.272945 9.5868331 8.4986731 -3.5191471 0 956100 -3.5191517 -3.5191517 0.27058104 0.38158119 -0.20315396 0.63331589 -3.5191517 0 956200 -3.5191517 -3.5191517 0.013861723 -0.045453259 0.023168158 0.063870271 -3.5191517 0 956300 -3.5191517 -3.5191517 0.00085004069 -0.00094657917 0.0043590861 -0.00086238484 -3.5191517 0 956333 -3.5191517 -3.5191517 -0.00017570334 -0.00014160241 -0.00014220019 -0.00024330742 -3.5191517 0 Loop time of 1.38882 on 1 procs for 370 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51889180874 -3.51915171399 -3.51915171399 Force two-norm initial, final = 0.0412252 3.99113e-08 Force max component initial, final = 0.0326394 1.79006e-08 Final line search alpha, max atom move = 0.5 8.9503e-09 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 79.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044844 | 0.044844 | 0.044844 | 0.0 | 3.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.03 Other | | 0.2369 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 956333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956333 -3.5208666 -3.5208666 -119.76033 -125.10762 85.93048 -320.10384 -3.5208666 0 956400 -3.521002 -3.521002 -3.276303 -0.52420048 -6.3847558 -2.9199526 -3.521002 0 956500 -3.5210021 -3.5210021 -0.020656552 -0.0048202852 -0.050004709 -0.0071446604 -3.5210021 0 956600 -3.5210021 -3.5210021 -2.285969e-05 4.8158874e-05 -7.7808588e-05 -3.8929355e-05 -3.5210021 0 956622 -3.5210021 -3.5210021 -0.0001138575 -0.0002155856 -0.00013389412 7.9072209e-06 -3.5210021 0 Loop time of 1.10126 on 1 procs for 289 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52086664614 -3.52100214109 -3.52100214109 Force two-norm initial, final = 0.0314182 1.88567e-08 Force max component initial, final = 0.0235361 1.58476e-08 Final line search alpha, max atom move = 1 1.58476e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93248 | 0.93248 | 0.93248 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046083 | 0.046083 | 0.046083 | 0.0 | 4.18 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.03 Other | | 0.1222 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 956622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956622 -3.5218789 -3.5218789 -58.45314 -132.85243 115.14353 -157.65052 -3.5218789 0 956700 -3.5219133 -3.5219133 0.15526568 -1.1452984 0.97588598 0.63520946 -3.5219133 0 956800 -3.5219133 -3.5219133 -0.0083866297 0.431692 0.052784902 -0.50963679 -3.5219133 0 956900 -3.5219133 -3.5219133 0.0033505107 0.0074205412 -0.012476742 0.015107733 -3.5219133 0 956977 -3.5219133 -3.5219133 -1.7451944e-06 -3.5389003e-05 -0.00015237218 0.0001825256 -3.5219133 0 Loop time of 1.28891 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52187889817 -3.52191331145 -3.52191331145 Force two-norm initial, final = 0.0194784 3.80964e-08 Force max component initial, final = 0.0115876 1.34167e-08 Final line search alpha, max atom move = 0.5 6.70833e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 2.10 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.03 Other | | 0.1427 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 956977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956977 -3.5218896 -3.5218896 1.6207141 -135.53917 136.24316 4.1581551 -3.5218896 0 957000 -3.5218923 -3.5218923 0.046177943 0.11024634 0.095380335 -0.067092846 -3.5218923 0 957100 -3.5218923 -3.5218923 0.00098227778 -0.0018883479 0.0037393398 0.0010958414 -3.5218923 0 957200 -3.5218923 -3.5218923 0.00034732323 0.00032522955 0.00073845905 -2.1718932e-05 -3.5218923 0 957300 -3.5218923 -3.5218923 2.9815398e-05 3.5816084e-05 6.3689351e-05 -1.0059243e-05 -3.5218923 0 957349 -3.5218923 -3.5218923 -3.7937952e-06 -7.3381759e-08 -1.349809e-05 2.1900863e-06 -3.5218923 0 Loop time of 1.41344 on 1 procs for 372 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52188956191 -3.5218923206 -3.5218923206 Force two-norm initial, final = 0.0141285 1.33341e-09 Force max component initial, final = 0.0100125 9.91707e-10 Final line search alpha, max atom move = 0.5 4.95853e-10 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 2.42 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.03 Other | | 0.1902 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:43:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 1.5953 1.5953 1.5953 Created orthogonal box = (0 0 0) to (1.95384 1.12805 53.4207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.60511 2.25609 2.76314 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 = 6.13377 ghost atom cutoff = 6.13377 binsize = 3.06689, bins = 1 1 18 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 4.923 | 4.923 | 4.923 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.4547209 -3.4547209 4229.2747 -333.7944 -333.7944 13355.413 -3.4547209 0 100 -3.5083606 -3.5083606 -60.273143 61.206961 -111.11302 -130.91337 -3.5083606 0 200 -3.5084452 -3.5084452 -2.1563139 -4.2926098 -2.1091064 -0.067225289 -3.5084452 0 300 -3.5168602 -3.5168602 -121.65169 -3.4595584 -39.875622 -321.61989 -3.5168602 0 400 -3.5199292 -3.5199292 -49.141122 -56.3498 -53.689705 -37.383861 -3.5199292 0 500 -3.5208418 -3.5208418 -43.628861 -21.810386 -60.406105 -48.670092 -3.5208418 0 600 -3.5211199 -3.5211199 42.422854 -14.23366 42.220201 99.282021 -3.5211199 0 700 -3.5211895 -3.5211895 2.7969316 1.8909692 11.337008 -4.8371828 -3.5211895 0 800 -3.5212094 -3.5212094 -0.55869578 -0.99220111 -1.2299582 0.54607196 -3.5212094 0 900 -3.521213 -3.521213 -0.64626414 -2.7114739 -0.21236248 0.98504398 -3.521213 0 1000 -3.5212137 -3.5212137 -0.083776371 1.544653 -0.84204231 -0.95393982 -3.5212137 0 1100 -3.5212137 -3.5212137 0.10922687 0.0076082959 0.11809654 0.20197576 -3.5212137 0 1200 -3.5212137 -3.5212137 -0.0075226033 -0.0090411162 0.0026874361 -0.01621413 -3.5212137 0 1300 -3.5212137 -3.5212137 0.000793588 -0.0020960005 0.0021797419 0.0022970225 -3.5212137 0 1400 -3.5212137 -3.5212137 -0.00013096827 0.00070626954 0.00051882895 -0.0016180033 -3.5212137 0 1417 -3.5212137 -3.5212137 -3.5478207e-06 0.00035810206 -0.00024382939 -0.00012491613 -3.5212137 0 Loop time of 6.55215 on 1 procs for 1417 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45472090469 -3.52121373729 -3.52121373729 Force two-norm initial, final = 1.44847 5.92551e-08 Force max component initial, final = 0.981458 2.63787e-08 Final line search alpha, max atom move = 0.5 1.31893e-08 Iterations, force evaluations = 1417 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5478 | 5.5478 | 5.5478 | 0.0 | 84.67 Neigh | 0.0032642 | 0.0032642 | 0.0032642 | 0.0 | 0.05 Comm | 0.2465 | 0.2465 | 0.2465 | 0.0 | 3.76 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7541 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109674 ave 109674 max 109674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109674 Ave neighs/atom = 945.466 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 1417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417 -3.454329 -3.454329 4207.723 877.63237 -1509.9406 13255.477 -3.454329 0 1500 -3.5071567 -3.5071567 -22.927346 -49.034666 -96.428304 76.680933 -3.5071567 0 1600 -3.5143853 -3.5143853 33.608626 -225.41707 360.32017 -34.07722 -3.5143853 0 1700 -3.5203543 -3.5203543 -244.04999 42.523389 -818.26014 43.586781 -3.5203543 0 1800 -3.5214943 -3.5214943 -32.749371 -31.103882 -10.714826 -56.429404 -3.5214943 0 1900 -3.5219319 -3.5219319 -14.985815 -31.092159 -55.129994 41.264708 -3.5219319 0 2000 -3.5220034 -3.5220034 -4.2146212 11.30158 8.7818707 -32.727314 -3.5220034 0 2100 -3.5220087 -3.5220087 -2.685256 -7.478069 2.7773175 -3.3550165 -3.5220087 0 2200 -3.5220091 -3.5220091 0.03187876 -0.16187656 0.086110494 0.17140235 -3.5220091 0 2300 -3.5220091 -3.5220091 0.10083738 0.1398606 0.049300639 0.1133509 -3.5220091 0 2400 -3.5220091 -3.5220091 -0.025730573 -0.016859291 -0.039091893 -0.021240535 -3.5220091 0 2500 -3.5220091 -3.5220091 -0.0031706809 0.0014528024 0.0016205153 -0.01258536 -3.5220091 0 2600 -3.5220091 -3.5220091 -0.0050831632 -0.009608693 -0.0097930617 0.0041522651 -3.5220091 0 2700 -3.5220091 -3.5220091 0.00027056699 0.00029604582 0.00029808952 0.00021756564 -3.5220091 0 2800 -3.5220091 -3.5220091 -0.00032544992 -0.00018263574 -0.00018210492 -0.00061160909 -3.5220091 0 2824 -3.5220091 -3.5220091 1.6737761e-06 -5.2002981e-06 9.5065761e-06 7.1505026e-07 -3.5220091 0 Loop time of 6.40661 on 1 procs for 1407 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45432901295 -3.52200912504 -3.52200912504 Force two-norm initial, final = 1.43781 1.05359e-08 Force max component initial, final = 0.974249 2.21103e-09 Final line search alpha, max atom move = 0.5 1.10552e-09 Iterations, force evaluations = 1407 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2466 | 5.2466 | 5.2466 | 0.0 | 81.89 Neigh | 0.0095062 | 0.0095062 | 0.0095062 | 0.0 | 0.15 Comm | 0.29721 | 0.29721 | 0.29721 | 0.0 | 4.64 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8528 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11798 ave 11798 max 11798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109714 ave 109714 max 109714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109714 Ave neighs/atom = 945.81 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 2824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824 -3.5219978 -3.5219978 0.7570213 -22.263209 22.523766 2.0105068 -3.5219978 0 2900 -3.5219979 -3.5219979 -2.4368804e-05 -0.0010314443 -0.0013162463 0.0022745842 -3.5219979 0 3000 -3.5219979 -3.5219979 -1.1036041e-08 1.4561269e-07 -5.2100345e-07 3.4228264e-07 -3.5219979 0 3100 -3.5219979 -3.5219979 8.7857631e-10 7.7598415e-10 -3.0071708e-09 4.8669156e-09 -3.5219979 0 3149 -3.5219979 -3.5219979 1.3122783e-09 1.7484089e-09 5.0355144e-10 1.6848745e-09 -3.5219979 0 Loop time of 1.48807 on 1 procs for 325 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52199777956 -3.52199785901 -3.52199785901 Force two-norm initial, final = 0.00233481 1.91663e-13 Force max component initial, final = 0.00165524 1.28495e-13 Final line search alpha, max atom move = 1 1.28495e-13 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061058 | 0.061058 | 0.061058 | 0.0 | 4.10 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.03 Other | | 0.1817 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3149 -3.5219647 -3.5219647 2.2113581 -22.002727 22.76886 5.8679406 -3.5219647 0 3200 -3.5219648 -3.5219648 -0.0057507171 0.0028842405 -0.028859679 0.0087232875 -3.5219648 0 3212 -3.5219648 -3.5219648 -0.009497728 -0.031753202 -0.0090211429 0.01228116 -3.5219648 0 Loop time of 0.307917 on 1 procs for 63 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5219647236 -3.52196484048 -3.52196484048 Force two-norm initial, final = 0.00238953 2.83899e-06 Force max component initial, final = 0.00167326 2.33363e-06 Final line search alpha, max atom move = 1 2.33363e-06 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22625 | 0.22625 | 0.22625 | 0.0 | 73.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 7.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Other | | 0.05901 | | | 19.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3212 -3.5219111 -3.5219111 3.5776469 -21.730552 22.943428 9.5200648 -3.5219111 0 3300 -3.5219113 -3.5219113 0.04104929 -0.027873484 0.062470231 0.088551123 -3.5219113 0 3400 -3.5219113 -3.5219113 2.0644833e-07 2.5140116e-06 -6.1845566e-06 4.2898899e-06 -3.5219113 0 3445 -3.5219113 -3.5219113 -2.0169671e-10 1.8679672e-09 -6.2624505e-09 3.7893932e-09 -3.5219113 0 Loop time of 1.10121 on 1 procs for 233 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52191112605 -3.52191131163 -3.52191131163 Force two-norm initial, final = 0.00248398 9.07936e-13 Force max component initial, final = 0.0016861 4.60208e-13 Final line search alpha, max atom move = 1 4.60208e-13 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90743 | 0.90743 | 0.90743 | 0.0 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062527 | 0.062527 | 0.062527 | 0.0 | 5.68 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.03 Other | | 0.1308 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3445 -3.5218383 -3.5218383 4.8787216 -21.35576 23.074737 12.917188 -3.5218383 0 3500 -3.5218386 -3.5218386 0.0022811006 0.017256934 -0.0070643593 -0.0033492734 -3.5218386 0 3593 -3.5218386 -3.5218386 -2.4632568e-06 7.3363712e-08 1.6602833e-05 -2.4065968e-05 -3.5218386 0 Loop time of 0.650314 on 1 procs for 148 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52183831597 -3.52183859461 -3.52183859461 Force two-norm initial, final = 0.00260197 3.61086e-09 Force max component initial, final = 0.00169576 1.7686e-09 Final line search alpha, max atom move = 0.5 8.843e-10 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52385 | 0.52385 | 0.52385 | 0.0 | 80.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 2.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Other | | 0.1127 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3593 -3.5217477 -3.5217477 6.0818025 -20.978053 23.136733 16.086728 -3.5217477 0 3600 -3.521748 -3.521748 0.45609262 -0.39403756 -0.66305853 2.4253739 -3.521748 0 3700 -3.5217481 -3.5217481 0.00061818537 0.0014587226 -0.0023150234 0.0027108569 -3.5217481 0 3800 -3.5217481 -3.5217481 5.1351147e-06 4.6580238e-05 -1.1761773e-05 -1.941312e-05 -3.5217481 0 3900 -3.5217481 -3.5217481 1.1949888e-07 -8.3941455e-07 4.7899271e-07 7.1891849e-07 -3.5217481 0 4000 -3.5217481 -3.5217481 2.2438168e-09 2.9246227e-09 2.1198562e-09 1.6869715e-09 -3.5217481 0 4016 -3.5217481 -3.5217481 5.0365189e-09 2.0804502e-09 8.0583886e-09 4.9707178e-09 -3.5217481 0 Loop time of 1.89107 on 1 procs for 423 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 = -3.5217476805 -3.52174807067 -3.52174807067 Force two-norm initial, final = 0.00273634 7.6904e-13 Force max component initial, final = 0.00170034 5.92204e-13 Final line search alpha, max atom move = 1 5.92204e-13 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6189 | 1.6189 | 1.6189 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 2.07 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.03 Other | | 0.2323 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4016 -3.5216406 -3.5216406 7.1933551 -20.569959 23.139856 19.010168 -3.5216406 0 4100 -3.5216412 -3.5216412 -0.070851222 -0.014666102 -0.061579223 -0.13630834 -3.5216412 0 4200 -3.5216412 -3.5216412 -0.001282161 -0.00054559886 -0.0013963731 -0.0019045112 -3.5216412 0 4300 -3.5216412 -3.5216412 6.630657e-06 -5.2650189e-06 4.9460175e-06 2.0210972e-05 -3.5216412 0 4374 -3.5216412 -3.5216412 2.0681195e-07 2.2132423e-07 1.9032763e-07 2.0878398e-07 -3.5216412 0 Loop time of 1.63665 on 1 procs for 358 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52164064598 -3.52164115998 -3.52164115998 Force two-norm initial, final = 0.00287677 2.33143e-10 Force max component initial, final = 0.0017006 4.9776e-11 Final line search alpha, max atom move = 0.5 2.4888e-11 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 3.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.03 Other | | 0.2263 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4374 -3.5215187 -3.5215187 8.2115476 -20.13562 23.08614 21.684122 -3.5215187 0 4400 -3.5215193 -3.5215193 0.0085217268 0.23027678 0.37857786 -0.58328946 -3.5215193 0 4500 -3.5215193 -3.5215193 0.0072541819 0.010981776 0.030118265 -0.019337496 -3.5215193 0 4600 -3.5215193 -3.5215193 -0.00028783 0.00032187526 -0.00087291921 -0.00031244606 -3.5215193 0 4700 -3.5215193 -3.5215193 -0.00025457003 -0.00023188345 -0.00038635695 -0.00014546969 -3.5215193 0 4730 -3.5215193 -3.5215193 -2.7945986e-08 6.8901408e-07 -8.5027408e-07 7.7422041e-08 -3.5215193 0 Loop time of 1.56422 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52151865836 -3.52151930295 -3.52151930295 Force two-norm initial, final = 0.00301634 4.42901e-09 Force max component initial, final = 0.00169668 7.54116e-10 Final line search alpha, max atom move = 0.5 3.77058e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 79.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066874 | 0.066874 | 0.066874 | 0.0 | 4.28 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.03 Other | | 0.2508 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4730 -3.5213832 -3.5213832 9.1356668 -19.678964 22.977956 24.108008 -3.5213832 0 4800 -3.5213839 -3.5213839 0.060804165 -0.070993506 0.12082262 0.13258338 -3.5213839 0 4887 -3.5213839 -3.5213839 0.00268368 0.0040929639 0.0017411818 0.0022168942 -3.5213839 0 Loop time of 0.713591 on 1 procs for 157 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 = -3.52138316623 -3.52138394321 -3.52138394321 Force two-norm initial, final = 0.00314994 3.73367e-07 Force max component initial, final = 0.00177182 3.00832e-07 Final line search alpha, max atom move = 1 3.00832e-07 Iterations, force evaluations = 157 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58822 | 0.58822 | 0.58822 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046974 | 0.046974 | 0.046974 | 0.0 | 6.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Other | | 0.07814 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4887 -3.5212356 -3.5212356 9.9686755 -19.199566 22.819748 26.285844 -3.5212356 0 4900 -3.5212364 -3.5212364 -0.54445871 -0.2175903 -1.2599852 -0.15580062 -3.5212364 0 5000 -3.5212365 -3.5212365 -0.019423035 0.011715076 -0.069833933 -0.00015024736 -3.5212365 0 5100 -3.5212365 -3.5212365 0.00049935027 0.00087156999 0.0063475336 -0.0057210528 -3.5212365 0 5200 -3.5212365 -3.5212365 0.00045206858 -8.912332e-06 0.00043129994 0.00093381811 -3.5212365 0 5243 -3.5212365 -3.5212365 -3.6842352e-07 1.4731315e-06 -3.8845473e-07 -2.1899474e-06 -3.5212365 0 Loop time of 1.59846 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52123560572 -3.52123651249 -3.52123651249 Force two-norm initial, final = 0.00327398 5.94525e-09 Force max component initial, final = 0.00193192 1.04238e-09 Final line search alpha, max atom move = 0.5 5.21188e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3923 | 1.3923 | 1.3923 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065319 | 0.065319 | 0.065319 | 0.0 | 4.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1402 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5243 -3.5210774 -3.5210774 10.703699 -18.713129 22.609285 28.214943 -3.5210774 0 5300 -3.5210784 -3.5210784 0.33168102 0.45705916 0.19901958 0.33896432 -3.5210784 0 5400 -3.5210784 -3.5210784 -7.2771086e-05 -0.00093113006 0.00020565678 0.00050716002 -3.5210784 0 5471 -3.5210784 -3.5210784 -2.6964759e-05 -3.0928296e-05 -2.8831152e-05 -2.113483e-05 -3.5210784 0 Loop time of 1.07314 on 1 procs for 228 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 = -3.52107738694 -3.52107841754 -3.52107841754 Force two-norm initial, final = 0.00338591 3.93789e-09 Force max component initial, final = 0.00207376 2.27334e-09 Final line search alpha, max atom move = 1 2.27334e-09 Iterations, force evaluations = 228 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87964 | 0.87964 | 0.87964 | 0.0 | 81.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070094 | 0.070094 | 0.070094 | 0.0 | 6.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.03 Other | | 0.123 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5471 -3.5209099 -3.5209099 11.350658 -18.210477 22.354842 29.907609 -3.5209099 0 5500 -3.520911 -3.520911 -0.54664839 0.52125358 -0.76662686 -1.3945719 -3.520911 0 5600 -3.520911 -3.520911 -0.034611458 -0.032726762 -0.053908393 -0.01719922 -3.520911 0 5700 -3.520911 -3.520911 -0.00073663017 -0.00076081118 -0.0013905715 -5.8507804e-05 -3.520911 0 5800 -3.520911 -3.520911 -2.3937596e-05 -2.8783952e-05 -7.584086e-05 3.2812025e-05 -3.520911 0 5826 -3.520911 -3.520911 -2.9110327e-08 -1.7999052e-06 3.1917342e-06 -1.47916e-06 -3.520911 0 Loop time of 1.59515 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52090988387 -3.52091102911 -3.52091102911 Force two-norm initial, final = 0.00348416 1.09207e-09 Force max component initial, final = 0.00219823 2.34594e-10 Final line search alpha, max atom move = 0.5 1.17297e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095488 | 0.095488 | 0.095488 | 0.0 | 5.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.03 Other | | 0.183 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5826 -3.5207345 -3.5207345 12.681509 -15.886624 22.445904 31.485247 -3.5207345 0 5900 -3.5207358 -3.5207358 -0.089951466 -0.11633821 -0.075550786 -0.077965404 -3.5207358 0 6000 -3.5207358 -3.5207358 -0.0026822438 -0.00190563 -0.0045669426 -0.0015741587 -3.5207358 0 6100 -3.5207358 -3.5207358 -6.4301415e-05 -3.0807218e-05 -9.0812708e-05 -7.1284318e-05 -3.5207358 0 6189 -3.5207358 -3.5207358 1.9798304e-08 1.4133865e-08 1.0573096e-08 3.468795e-08 -3.5207358 0 Loop time of 1.57314 on 1 procs for 363 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52073453036 -3.52073578377 -3.52073578377 Force two-norm initial, final = 0.00354345 1.85828e-11 Force max component initial, final = 0.00231425 4.53957e-12 Final line search alpha, max atom move = 0.5 2.26979e-12 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3629 | 1.3629 | 1.3629 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06006 | 0.06006 | 0.06006 | 0.0 | 3.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.03 Other | | 0.1496 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109578 ave 109578 max 109578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109578 Ave neighs/atom = 944.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 6189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6189 -3.5205526 -3.5205526 12.376433 -17.192131 21.716501 32.604928 -3.5205526 0 6200 -3.5205538 -3.5205538 0.28070842 -4.2282328 2.1041801 2.966178 -3.5205538 0 6300 -3.520554 -3.520554 0.0016956147 0.015601456 0.062555136 -0.073069747 -3.520554 0 6400 -3.520554 -3.520554 -0.00073146463 -0.0014245683 -0.00081160574 4.1780191e-05 -3.520554 0 6500 -3.520554 -3.520554 0.00012863599 0.00014631201 0.00014232592 9.7270034e-05 -3.520554 0 6600 -3.520554 -3.520554 -9.5438151e-07 -8.6384578e-07 -1.5149568e-06 -4.8434199e-07 -3.520554 0 6700 -3.520554 -3.520554 -2.6192345e-09 -5.560487e-09 -1.3785349e-09 -9.1868164e-10 -3.520554 0 6718 -3.520554 -3.520554 -5.5516939e-09 -9.8427069e-09 -3.3118842e-09 -3.5004904e-09 -3.520554 0 Loop time of 2.20945 on 1 procs for 529 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52055263601 -3.52055397473 -3.52055397473 Force two-norm initial, final = 0.00363625 8.26512e-13 Force max component initial, final = 0.00239663 7.2354e-13 Final line search alpha, max atom move = 1 7.2354e-13 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8911 | 1.8911 | 1.8911 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085225 | 0.085225 | 0.085225 | 0.0 | 3.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.03 Other | | 0.2322 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 6718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6718 -3.5203658 -3.5203658 15.079367 -12.974868 21.473471 36.739497 -3.5203658 0 6800 -3.5203673 -3.5203673 0.04641937 0.062054708 0.065504506 0.011698896 -3.5203673 0 6900 -3.5203673 -3.5203673 0.00035349308 0.00048715291 0.00048090383 9.2422513e-05 -3.5203673 0 7000 -3.5203673 -3.5203673 3.1387803e-07 -3.2489991e-07 8.1144801e-07 4.5508598e-07 -3.5203673 0 7008 -3.5203673 -3.5203673 1.6460675e-06 4.3808128e-06 -2.9716877e-07 8.5455854e-07 -3.5203673 0 Loop time of 1.33482 on 1 procs for 290 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52036577191 -3.52036726951 -3.52036726951 Force two-norm initial, final = 0.00378254 3.42899e-10 Force max component initial, final = 0.00270063 3.22045e-10 Final line search alpha, max atom move = 1 3.22045e-10 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056588 | 0.056588 | 0.056588 | 0.0 | 4.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.03 Other | | 0.1314 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109546 ave 109546 max 109546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109546 Ave neighs/atom = 944.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7008 -3.5201748 -3.5201748 13.061534 -16.151986 20.928281 34.408308 -3.5201748 0 7100 -3.5201763 -3.5201763 0.11762909 0.066555538 0.18703337 0.099298352 -3.5201763 0 7143 -3.5201763 -3.5201763 -0.0005960009 0.0018461693 -0.0024695344 -0.0011646376 -3.5201763 0 Loop time of 0.605633 on 1 procs for 135 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52017484368 -3.52017631855 -3.52017631855 Force two-norm initial, final = 0.00372506 3.67655e-07 Force max component initial, final = 0.00252937 1.81539e-07 Final line search alpha, max atom move = 1 1.81539e-07 Iterations, force evaluations = 135 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46999 | 0.46999 | 0.46999 | 0.0 | 77.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032697 | 0.032697 | 0.032697 | 0.0 | 5.40 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Other | | 0.1027 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7143 -3.5199806 -3.5199806 13.301029 -15.62299 20.491624 35.034451 -3.5199806 0 7200 -3.5199821 -3.5199821 -0.43214649 -0.39821349 -0.54626586 -0.35196011 -3.5199821 0 7300 -3.5199821 -3.5199821 0.00041704236 -0.00034397514 -0.00027314894 0.0018682512 -3.5199821 0 7400 -3.5199821 -3.5199821 3.7001372e-07 -1.877655e-07 1.3598179e-06 -6.2011196e-08 -3.5199821 0 7500 -3.5199821 -3.5199821 -3.8176596e-09 -4.0701392e-09 -1.4997296e-10 -7.2328667e-09 -3.5199821 0 7529 -3.5199821 -3.5199821 -2.5744684e-09 -3.1164892e-09 -2.3831561e-09 -2.2237598e-09 -3.5199821 0 Loop time of 1.77271 on 1 procs for 386 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51998060743 -3.51998212844 -3.51998212844 Force two-norm initial, final = 0.00374837 4.26179e-13 Force max component initial, final = 0.00257549 2.29118e-13 Final line search alpha, max atom move = 1 2.29118e-13 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 80.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 6.14 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.03 Other | | 0.228 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7529 -3.5197843 -3.5197843 15.017128 -13.551562 22.191274 36.411673 -3.5197843 0 7600 -3.5197859 -3.5197859 0.14710182 0.27133799 0.26296348 -0.092996021 -3.5197859 0 7700 -3.5197859 -3.5197859 0.00035115622 0.00042018807 0.00037410185 0.00025917875 -3.5197859 0 7767 -3.5197859 -3.5197859 -3.4493148e-05 -3.499106e-05 -3.2701375e-05 -3.5787009e-05 -3.5197859 0 Loop time of 1.09168 on 1 procs for 238 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51978432671 -3.51978592144 -3.51978592144 Force two-norm initial, final = 0.00384572 6.05569e-09 Force max component initial, final = 0.00267683 2.63089e-09 Final line search alpha, max atom move = 1 2.63089e-09 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91951 | 0.91951 | 0.91951 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 3.56 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.03 Other | | 0.133 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 7767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7767 -3.519587 -3.519587 13.565066 -14.572673 19.528466 35.739404 -3.519587 0 7800 -3.5195886 -3.5195886 -0.29118537 2.9097938 -4.5608811 0.77753117 -3.5195886 0 7900 -3.5195887 -3.5195887 0.012163944 -0.0062985941 0.017698065 0.025092361 -3.5195887 0 8000 -3.5195887 -3.5195887 -4.8200669e-05 -7.2118094e-05 -8.867209e-05 1.6188175e-05 -3.5195887 0 8100 -3.5195887 -3.5195887 7.0165265e-07 2.6397275e-06 5.1088634e-06 -5.6436328e-06 -3.5195887 0 8200 -3.5195887 -3.5195887 2.1783589e-09 -1.8625002e-09 7.193073e-09 1.2045039e-09 -3.5195887 0 8240 -3.5195887 -3.5195887 -1.1164656e-09 -1.0813537e-09 -6.8409421e-10 -1.583949e-09 -3.5195887 0 Loop time of 2.11068 on 1 procs for 473 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51958704324 -3.51958867234 -3.51958867234 Force two-norm initial, final = 0.00375237 1.8842e-13 Force max component initial, final = 0.00262751 1.16449e-13 Final line search alpha, max atom move = 1 1.16449e-13 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7873 | 1.7873 | 1.7873 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046 | 0.046 | 0.046 | 0.0 | 2.18 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.03 Other | | 0.2766 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 8240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8240 -3.5193899 -3.5193899 13.590791 -14.043367 19.000021 35.815717 -3.5193899 0 8300 -3.5193915 -3.5193915 -0.049966399 -0.020893098 -0.0895927 -0.039413399 -3.5193915 0 8400 -3.5193915 -3.5193915 -0.0013056867 -0.0014997344 -0.0045915867 0.002174261 -3.5193915 0 8483 -3.5193915 -3.5193915 0.00010315918 6.7565204e-05 6.9678851e-05 0.00017223348 -3.5193915 0 Loop time of 1.13948 on 1 procs for 243 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51938992745 -3.51939149965 -3.51939149965 Force two-norm initial, final = 0.00373231 1.76482e-08 Force max component initial, final = 0.00263323 1.26628e-08 Final line search alpha, max atom move = 1 1.26628e-08 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95367 | 0.95367 | 0.95367 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024466 | 0.024466 | 0.024466 | 0.0 | 2.15 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.03 Other | | 0.1609 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 8483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8483 -3.5191933 -3.5191933 16.672353 -11.846529 18.648905 43.214684 -3.5191933 0 8500 -3.519195 -3.519195 3.1853842 8.2426099 -3.5528054 4.8663482 -3.519195 0 8600 -3.5191951 -3.5191951 -0.21082196 -0.015574719 -0.060763621 -0.55612754 -3.5191951 0 8700 -3.5191951 -3.5191951 0.0047170732 0.0086722207 0.0082492877 -0.0027702886 -3.5191951 0 8800 -3.5191951 -3.5191951 0.00073229843 -2.5464372e-05 0.00018279063 0.002039569 -3.5191951 0 8838 -3.5191951 -3.5191951 -5.2092407e-07 -8.3394411e-06 6.8811666e-06 -1.0449766e-07 -3.5191951 0 Loop time of 1.63918 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51919331921 -3.51919506072 -3.51919506072 Force two-norm initial, final = 0.004099 1.56239e-08 Force max component initial, final = 0.00317733 2.74617e-09 Final line search alpha, max atom move = 0.5 1.37308e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3275 | 1.3275 | 1.3275 | 0.0 | 80.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074917 | 0.074917 | 0.074917 | 0.0 | 4.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.03 Other | | 0.2361 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 8838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8838 -3.5189987 -3.5189987 13.484457 -12.995132 17.917833 35.530668 -3.5189987 0 8900 -3.5190002 -3.5190002 -0.021278559 0.0015452089 -0.020854613 -0.044526272 -3.5190002 0 9000 -3.5190002 -3.5190002 -0.0044516332 -0.010992904 -0.013168334 0.010806338 -3.5190002 0 9100 -3.5190002 -3.5190002 -0.0022216373 -0.0099614593 0.0056659277 -0.0023693802 -3.5190002 0 9200 -3.5190002 -3.5190002 6.7866744e-06 7.5703813e-06 0.00033407483 -0.00032128519 -3.5190002 0 9201 -3.5190002 -3.5190002 6.7866744e-06 7.5703813e-06 0.00033407483 -0.00032128519 -3.5190002 0 Loop time of 1.66869 on 1 procs for 363 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51899867374 -3.5190002142 -3.5190002142 Force two-norm initial, final = 0.00365775 7.75913e-08 Force max component initial, final = 0.00261248 2.45642e-08 Final line search alpha, max atom move = 0.5 1.22821e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3766 | 1.3766 | 1.3766 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034103 | 0.034103 | 0.034103 | 0.0 | 2.04 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.03 Other | | 0.2574 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 9201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9201 -3.5188058 -3.5188058 13.36624 -12.485661 17.363542 35.220839 -3.5188058 0 9300 -3.5188073 -3.5188073 0.10863889 -0.050696408 0.27508666 0.10152643 -3.5188073 0 9400 -3.5188073 -3.5188073 0.0010449518 -7.4364718e-05 -0.0010278114 0.0042370315 -3.5188073 0 9401 -3.5188073 -3.5188073 -0.00027725497 0.00023386821 -0.00061528924 -0.00045034387 -3.5188073 0 Loop time of 0.927473 on 1 procs for 200 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 = -3.51880580415 -3.51880731334 -3.51880731334 Force two-norm initial, final = 0.00360679 1.10551e-07 Force max component initial, final = 0.00258979 4.52433e-08 Final line search alpha, max atom move = 1 4.52433e-08 Iterations, force evaluations = 200 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77374 | 0.77374 | 0.77374 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043374 | 0.043374 | 0.043374 | 0.0 | 4.68 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Other | | 0.11 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 9401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9401 -3.5186155 -3.5186155 13.201587 -11.980984 16.795541 34.790204 -3.5186155 0 9500 -3.518617 -3.518617 -0.00067056176 -0.0058408965 0.0020984872 0.001730724 -3.518617 0 9564 -3.518617 -3.518617 -7.9313247e-05 -0.00011984202 -1.9084944e-05 -9.9012782e-05 -3.518617 0 Loop time of 0.735171 on 1 procs for 163 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 = -3.51861554422 -3.51861701284 -3.51861701284 Force two-norm initial, final = 0.0035459 2.12429e-08 Force max component initial, final = 0.00255822 8.81282e-09 Final line search alpha, max atom move = 1 8.81282e-09 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 2.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Other | | 0.1008 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 9564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9564 -3.5184285 -3.5184285 12.994765 -11.482167 16.218395 34.248069 -3.5184285 0 9600 -3.5184299 -3.5184299 1.4941763 1.1258384 4.0844392 -0.72774868 -3.5184299 0 9700 -3.5184299 -3.5184299 0.0099655483 0.0093904769 0.041244105 -0.020737937 -3.5184299 0 9800 -3.5184299 -3.5184299 -0.00070295277 -0.0049542579 -0.0028862002 0.0057315998 -3.5184299 0 9900 -3.5184299 -3.5184299 3.9823528e-05 0.00021174616 5.7461011e-05 -0.00014973659 -3.5184299 0 9920 -3.5184299 -3.5184299 1.2449018e-06 1.5994736e-06 6.5004068e-07 1.4851912e-06 -3.5184299 0 Loop time of 1.62987 on 1 procs for 356 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51842849444 -3.51842991407 -3.51842991407 Force two-norm initial, final = 0.00347595 4.33259e-09 Force max component initial, final = 0.00251845 8.30315e-10 Final line search alpha, max atom move = 0.5 4.15157e-10 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 2.91 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.03 Other | | 0.1808 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 9920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9920 -3.5182452 -3.5182452 12.748519 -10.988359 15.631589 33.602325 -3.5182452 0 10000 -3.5182466 -3.5182466 0.023419505 0.29195966 -0.075397796 -0.14630335 -3.5182466 0 10100 -3.5182466 -3.5182466 0.00011345089 3.4629098e-05 0.00043894995 -0.00013322636 -3.5182466 0 10200 -3.5182466 -3.5182466 1.8653658e-06 -5.6823354e-06 4.5836292e-06 6.6948037e-06 -3.5182466 0 10251 -3.5182466 -3.5182466 -1.5310482e-07 1.2918071e-07 1.7927545e-07 -7.6777064e-07 -3.5182466 0 Loop time of 1.44129 on 1 procs for 331 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51824520459 -3.51824656803 -3.51824656803 Force two-norm initial, final = 0.00339746 6.30623e-11 Force max component initial, final = 0.00247105 5.64599e-11 Final line search alpha, max atom move = 1 5.64599e-11 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075297 | 0.075297 | 0.075297 | 0.0 | 5.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.03 Other | | 0.1678 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 10251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10251 -3.5180663 -3.5180663 14.010477 -9.914383 18.14364 33.802173 -3.5180663 0 10300 -3.5180677 -3.5180677 -1.0043011 -1.040879 -1.5450699 -0.42695436 -3.5180677 0 10400 -3.5180677 -3.5180677 0.004888896 0.031264093 0.013348941 -0.029946346 -3.5180677 0 10500 -3.5180677 -3.5180677 0.00015094788 -2.9438304e-05 0.00012663549 0.00035564644 -3.5180677 0 10600 -3.5180677 -3.5180677 -2.0733997e-06 -2.6719332e-06 -1.6988654e-06 -1.8494006e-06 -3.5180677 0 10607 -3.5180677 -3.5180677 8.9533585e-09 -1.5096407e-09 1.839512e-08 9.9745964e-09 -3.5180677 0 Loop time of 1.60514 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51806634527 -3.51806768715 -3.51806768715 Force two-norm initial, final = 0.00344148 2.3637e-11 Force max component initial, final = 0.00248583 4.77564e-12 Final line search alpha, max atom move = 0.5 2.38782e-12 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056626 | 0.056626 | 0.056626 | 0.0 | 3.53 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.03 Other | | 0.2004 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 10607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10607 -3.5178923 -3.5178923 12.142659 -10.013203 14.419259 32.021921 -3.5178923 0 10700 -3.5178935 -3.5178935 0.15586001 0.13166539 0.07772965 0.25818498 -3.5178935 0 10800 -3.5178935 -3.5178935 8.4994962e-05 -4.4731869e-05 9.0741118e-06 0.00029064264 -3.5178935 0 10900 -3.5178935 -3.5178935 5.867513e-08 -8.8382542e-07 -5.5844039e-07 1.6182912e-06 -3.5178935 0 11000 -3.5178935 -3.5178935 2.3490227e-09 3.2272166e-09 1.5851823e-09 2.2346693e-09 -3.5178935 0 11004 -3.5178935 -3.5178935 -8.1210581e-10 -5.3078266e-10 2.2634745e-09 -4.1690093e-09 -3.5178935 0 Loop time of 1.77613 on 1 procs for 397 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51789230859 -3.51789354212 -3.51789354212 Force two-norm initial, final = 0.00321634 3.59704e-13 Force max component initial, final = 0.002355 3.06601e-13 Final line search alpha, max atom move = 1 3.06601e-13 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 82.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072074 | 0.072074 | 0.072074 | 0.0 | 4.06 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.03 Other | | 0.2382 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 11004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11004 -3.5177234 -3.5177234 11.796732 -9.5365477 13.813449 31.113295 -3.5177234 0 11100 -3.5177245 -3.5177245 -0.053105375 -0.12010934 -0.1460155 0.10680872 -3.5177245 0 11200 -3.5177245 -3.5177245 -0.00047378798 0.0024480786 -0.0025401793 -0.0013292632 -3.5177245 0 11300 -3.5177245 -3.5177245 2.1492021e-05 1.7904562e-05 2.3600133e-05 2.2971367e-05 -3.5177245 0 11359 -3.5177245 -3.5177245 2.3113564e-09 -1.0190691e-08 -6.7226407e-08 8.4351167e-08 -3.5177245 0 Loop time of 1.60113 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51772336673 -3.51772452916 -3.51772452916 Force two-norm initial, final = 0.00311627 6.47457e-11 Force max component initial, final = 0.00228825 1.38068e-11 Final line search alpha, max atom move = 0.5 6.90341e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057746 | 0.057746 | 0.057746 | 0.0 | 3.61 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.03 Other | | 0.215 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 11359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11359 -3.51756 -3.51756 13.743387 -8.5129975 16.446628 33.296531 -3.51756 0 11400 -3.5175612 -3.5175612 0.089708332 0.54454808 0.68812591 -0.963549 -3.5175612 0 11500 -3.5175612 -3.5175612 0.00057463418 -0.013771275 -0.0058360793 0.021331257 -3.5175612 0 11600 -3.5175612 -3.5175612 0.001116108 0.0034008761 -0.00079975306 0.00074720105 -3.5175612 0 11700 -3.5175612 -3.5175612 -0.0001763197 -0.00023980598 -0.00014502592 -0.00014412721 -3.5175612 0 11714 -3.5175612 -3.5175612 -1.4193568e-06 -3.1645458e-06 -1.0371178e-05 9.2776533e-06 -3.5175612 0 Loop time of 1.60487 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.517560047 -3.51756121952 -3.51756121952 Force two-norm initial, final = 0.00326823 3.79483e-09 Force max component initial, final = 0.0024489 8.89438e-10 Final line search alpha, max atom move = 0.5 4.44719e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076417 | 0.076417 | 0.076417 | 0.0 | 4.76 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Other | | 0.1996 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 11714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11714 -3.5174029 -3.5174029 11.012794 -8.5914692 12.572318 29.057532 -3.5174029 0 11800 -3.5174039 -3.5174039 -0.028132003 0.017300219 -0.013282396 -0.088413831 -3.5174039 0 11900 -3.5174039 -3.5174039 -0.00096660618 -0.0031124977 -0.0041157915 0.0043284707 -3.5174039 0 12000 -3.5174039 -3.5174039 0.0011462791 0.00095042653 0.00185945 0.00062896072 -3.5174039 0 12041 -3.5174039 -3.5174039 0.00090000383 0.0019006674 0.00044480497 0.00035453907 -3.5174039 0 Loop time of 1.48979 on 1 procs for 327 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51740286652 -3.51740387813 -3.51740387813 Force two-norm initial, final = 0.00289624 1.53957e-07 Force max component initial, final = 0.00213721 1.39802e-07 Final line search alpha, max atom move = 1 1.39802e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 77.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054729 | 0.054729 | 0.054729 | 0.0 | 3.67 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.03 Other | | 0.2829 | | | 18.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12041 -3.5172518 -3.5172518 10.591857 -8.1295949 11.957391 27.947775 -3.5172518 0 12100 -3.5172527 -3.5172527 -0.14712544 -0.30210101 -0.075988386 -0.06328692 -3.5172527 0 12200 -3.5172527 -3.5172527 0.003329218 0.0018375845 0.0047577201 0.0033923495 -3.5172527 0 12300 -3.5172527 -3.5172527 0.0002346155 -0.00071273046 0.0004254929 0.00099108407 -3.5172527 0 12316 -3.5172527 -3.5172527 -0.00035412119 -0.00020854461 -0.00038622024 -0.00046759872 -3.5172527 0 Loop time of 1.20811 on 1 procs for 275 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5172517656 -3.51725270013 -3.51725270013 Force two-norm initial, final = 0.00277968 4.83389e-08 Force max component initial, final = 0.00205565 3.43932e-08 Final line search alpha, max atom move = 1 3.43932e-08 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 2.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.03 Other | | 0.1609 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -3.5171071 -3.5171071 10.147837 -7.6769275 11.339383 26.781056 -3.5171071 0 12400 -3.517108 -3.517108 -0.01082473 -0.093153287 -0.0024902076 0.063169303 -3.517108 0 12500 -3.517108 -3.517108 6.2945912e-05 1.2802355e-05 5.5067154e-05 0.00012096823 -3.517108 0 12515 -3.517108 -3.517108 4.3771797e-06 -5.2194948e-06 8.9621554e-06 9.3888786e-06 -3.517108 0 Loop time of 0.887794 on 1 procs for 199 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51710710902 -3.51710796619 -3.51710796619 Force two-norm initial, final = 0.00265854 2.70443e-09 Force max component initial, final = 0.00196989 6.90598e-10 Final line search alpha, max atom move = 0.5 3.45299e-10 Iterations, force evaluations = 199 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74712 | 0.74712 | 0.74712 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.09 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.03 Other | | 0.1218 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12515 -3.5169691 -3.5169691 9.6864573 -7.226955 10.72139 25.564937 -3.5169691 0 12600 -3.5169699 -3.5169699 -0.020427317 -0.10769712 0.054109016 -0.0076938459 -3.5169699 0 12700 -3.5169699 -3.5169699 0.0043329343 0.0091934918 -0.0013678311 0.0051731423 -3.5169699 0 12768 -3.5169699 -3.5169699 0.0002980054 0.00034152695 0.00021759832 0.00033489092 -3.5169699 0 Loop time of 1.13638 on 1 procs for 253 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51696914887 -3.51696992909 -3.51696992909 Force two-norm initial, final = 0.00253333 4.07335e-08 Force max component initial, final = 0.00188049 2.51227e-08 Final line search alpha, max atom move = 1 2.51227e-08 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92814 | 0.92814 | 0.92814 | 0.0 | 81.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 2.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.03 Other | | 0.1839 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 12768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12768 -3.5168381 -3.5168381 9.2078553 -6.7816438 10.102502 24.302708 -3.5168381 0 12800 -3.5168388 -3.5168388 0.11182306 -0.24200195 0.4232163 0.15425483 -3.5168388 0 12900 -3.5168388 -3.5168388 0.0055447938 0.03257369 0.016339478 -0.032278787 -3.5168388 0 13000 -3.5168388 -3.5168388 0.0019220419 -0.00030619656 0.0018969362 0.0041753861 -3.5168388 0 13100 -3.5168388 -3.5168388 -0.00025748503 -0.00051492822 -0.00015744453 -0.00010008235 -3.5168388 0 13112 -3.5168388 -3.5168388 -0.00016659491 -0.00023272855 0.00029300729 -0.00056006348 -3.5168388 0 Loop time of 1.54686 on 1 procs for 344 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51683811162 -3.51683881602 -3.51683881602 Force two-norm initial, final = 0.00240437 5.26178e-08 Force max component initial, final = 0.00178769 4.11977e-08 Final line search alpha, max atom move = 1 4.11977e-08 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 2.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.96 Other | | 0.1581 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13112 -3.5167142 -3.5167142 8.713017 -6.3418387 9.4831919 22.997698 -3.5167142 0 13200 -3.5167148 -3.5167148 0.0021724472 0.0016013767 0.013720738 -0.0088047735 -3.5167148 0 13253 -3.5167148 -3.5167148 5.7227348e-05 0.00014843714 -8.2923329e-05 0.00010616823 -3.5167148 0 Loop time of 0.606835 on 1 procs for 141 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51671420036 -3.51671483069 -3.51671483069 Force two-norm initial, final = 0.00227199 4.16967e-08 Force max component initial, final = 0.00169174 1.09196e-08 Final line search alpha, max atom move = 0.5 5.45979e-09 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51677 | 0.51677 | 0.51677 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050899 | 0.050899 | 0.050899 | 0.0 | 8.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Other | | 0.03896 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13253 -3.5165976 -3.5165976 8.2049418 -5.9054309 8.8634911 21.656765 -3.5165976 0 13300 -3.5165982 -3.5165982 -0.14488453 0.16151822 -0.34520621 -0.25096561 -3.5165982 0 13400 -3.5165982 -3.5165982 5.4788052e-07 -0.00043560273 0.00056647487 -0.0001292285 -3.5165982 0 13416 -3.5165982 -3.5165982 -6.8601009e-06 -1.7520463e-05 9.8817141e-06 -1.2941554e-05 -3.5165982 0 Loop time of 0.728247 on 1 procs for 163 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51659759676 -3.51659815529 -3.51659815529 Force two-norm initial, final = 0.00213666 5.25595e-09 Force max component initial, final = 0.00159314 1.2889e-09 Final line search alpha, max atom move = 0.5 6.44449e-10 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60419 | 0.60419 | 0.60419 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 5.41 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Other | | 0.0844 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13416 -3.5164885 -3.5164885 7.6840941 -5.4736848 8.2446087 20.281359 -3.5164885 0 13500 -3.516489 -3.516489 0.092098068 0.18775065 -0.039295102 0.12783866 -3.516489 0 13600 -3.516489 -3.516489 0.00042238753 0.00052778925 0.00036072466 0.00037864866 -3.516489 0 13700 -3.516489 -3.516489 9.1602454e-07 -2.2181751e-06 5.4752767e-06 -5.0902792e-07 -3.516489 0 13771 -3.516489 -3.516489 -4.3423509e-09 -9.9830696e-09 3.5595501e-08 -3.8639484e-08 -3.516489 0 Loop time of 1.5934 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51648846277 -3.51648895236 -3.51648895236 Force two-norm initial, final = 0.00199858 1.42854e-11 Force max component initial, final = 0.00149199 2.84249e-12 Final line search alpha, max atom move = 0.5 1.42125e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2985 | 1.2985 | 1.2985 | 0.0 | 81.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 7.04 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.03 Other | | 0.1822 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 13771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13771 -3.516387 -3.516387 6.3766354 -7.2053018 7.5827901 18.752418 -3.516387 0 13800 -3.5163874 -3.5163874 -1.7595559 -0.98264143 -2.2121257 -2.0839007 -3.5163874 0 13900 -3.5163874 -3.5163874 -1.2355696e-05 7.5152383e-05 -0.0001886888 7.6469325e-05 -3.5163874 0 14000 -3.5163874 -3.5163874 -3.5263193e-06 -5.2359404e-06 -5.0358868e-06 -3.0713058e-07 -3.5163874 0 14072 -3.5163874 -3.5163874 -1.2289492e-09 -2.1007732e-10 -5.399117e-10 -2.9368586e-09 -3.5163874 0 Loop time of 1.37979 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 = -3.51638699004 -3.51638740979 -3.51638740979 Force two-norm initial, final = 0.00188496 3.69389e-13 Force max component initial, final = 0.00137954 2.16052e-13 Final line search alpha, max atom move = 1 2.16052e-13 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 81.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06979 | 0.06979 | 0.06979 | 0.0 | 5.06 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.03 Other | | 0.179 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14072 -3.5162935 -3.5162935 6.6034606 -4.6407849 7.0084366 17.44273 -3.5162935 0 14100 -3.5162938 -3.5162938 0.71857244 0.94938134 -0.64238183 1.8487178 -3.5162938 0 14200 -3.5162938 -3.5162938 -0.042957957 -0.033512664 -0.043477217 -0.05188399 -3.5162938 0 14300 -3.5162938 -3.5162938 -4.9510697e-06 -2.0176754e-05 -2.0723412e-06 7.395886e-06 -3.5162938 0 14400 -3.5162938 -3.5162938 1.631319e-07 -2.5685695e-07 -7.0591597e-08 8.1684424e-07 -3.5162938 0 14427 -3.5162938 -3.5162938 -2.3314332e-09 -1.0020976e-08 -1.2577692e-09 4.2844457e-09 -3.5162938 0 Loop time of 1.64687 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51629346363 -3.51629383852 -3.51629383852 Force two-norm initial, final = 0.00171568 6.54201e-12 Force max component initial, final = 0.00128322 1.35344e-12 Final line search alpha, max atom move = 0.5 6.7672e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 81.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07483 | 0.07483 | 0.07483 | 0.0 | 4.54 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.03 Other | | 0.2252 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14427 -3.5162083 -3.5162083 6.039236 -4.2419921 6.3864258 15.973274 -3.5162083 0 14500 -3.5162086 -3.5162086 -0.012769856 0.015833686 -0.027993568 -0.026149685 -3.5162086 0 14600 -3.5162086 -3.5162086 -8.2859131e-05 -8.7288246e-05 -0.00010780864 -5.3480504e-05 -3.5162086 0 14700 -3.5162086 -3.5162086 7.9643176e-09 5.147298e-08 -7.0798566e-08 4.3218539e-08 -3.5162086 0 14717 -3.5162086 -3.5162086 -5.323083e-09 -3.3378347e-08 3.2681348e-08 -1.527225e-08 -3.5162086 0 Loop time of 1.36281 on 1 procs for 290 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5162082838 -3.51620858749 -3.51620858749 Force two-norm initial, final = 0.00157045 5.61006e-12 Force max component initial, final = 0.00117514 2.45567e-12 Final line search alpha, max atom move = 0.5 1.22784e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 80.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059267 | 0.059267 | 0.059267 | 0.0 | 4.35 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.03 Other | | 0.2101 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 14717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14717 -3.516131 -3.516131 5.4809964 -3.8240953 5.7707737 14.496311 -3.516131 0 14800 -3.5161313 -3.5161313 -0.14391079 -0.090169303 -0.22075603 -0.12080705 -3.5161313 0 14900 -3.5161313 -3.5161313 -9.7735225e-08 7.6169042e-06 -2.1172616e-06 -5.7928483e-06 -3.5161313 0 15000 -3.5161313 -3.5161313 2.6432891e-08 2.8984652e-08 1.7165736e-08 3.3148285e-08 -3.5161313 0 15092 -3.5161313 -3.5161313 1.0202482e-09 8.2753571e-10 1.4213061e-09 8.1190267e-10 -3.5161313 0 Loop time of 1.71447 on 1 procs for 375 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5161310404 -3.51613129055 -3.51613129055 Force two-norm initial, final = 0.00142428 1.5635e-13 Force max component initial, final = 0.0010665 1.04568e-13 Final line search alpha, max atom move = 1 1.04568e-13 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059875 | 0.059875 | 0.059875 | 0.0 | 3.49 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.03 Other | | 0.2251 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 15092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15092 -3.5160618 -3.5160618 4.9160156 -3.409027 5.1561305 13.000943 -3.5160618 0 15100 -3.516062 -3.516062 3.7767658 2.2796002 5.947862 3.1028353 -3.516062 0 15200 -3.516062 -3.516062 0.0047150865 -7.6159889e-05 0.0086471555 0.0055742639 -3.516062 0 15300 -3.516062 -3.516062 5.8666146e-06 8.2134684e-06 2.274201e-06 7.1121743e-06 -3.516062 0 15367 -3.516062 -3.516062 -1.4202029e-09 1.6945436e-08 1.0171194e-08 -3.1377238e-08 -3.516062 0 Loop time of 1.27071 on 1 procs for 275 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51606183293 -3.5160620342 -3.5160620342 Force two-norm initial, final = 0.00127666 2.76705e-12 Force max component initial, final = 0.0009565 2.30847e-12 Final line search alpha, max atom move = 1 2.30847e-12 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92631 | 0.92631 | 0.92631 | 0.0 | 72.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 8.75 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.03 Other | | 0.2327 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 15367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15367 -3.5160007 -3.5160007 4.3452148 -2.9965224 4.5425149 11.489652 -3.5160007 0 15400 -3.5160009 -3.5160009 -0.061076624 0.041097588 -0.055724692 -0.16860277 -3.5160009 0 15500 -3.5160009 -3.5160009 4.8643693e-06 -0.00021154516 -0.0007457418 0.00097188007 -3.5160009 0 15600 -3.5160009 -3.5160009 -1.5872431e-05 -3.8181583e-05 -1.3789279e-05 4.3535704e-06 -3.5160009 0 15628 -3.5160009 -3.5160009 9.5894518e-09 1.2406032e-07 1.4002255e-06 -1.4955175e-06 -3.5160009 0 Loop time of 1.21328 on 1 procs for 261 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51600073594 -3.51600089323 -3.51600089323 Force two-norm initial, final = 0.0011278 1.8672e-10 Force max component initial, final = 0.000845324 1.10029e-10 Final line search alpha, max atom move = 1 1.10029e-10 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99989 | 0.99989 | 0.99989 | 0.0 | 82.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 3.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.03 Other | | 0.1681 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 15628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15628 -3.5159478 -3.5159478 3.7694574 -2.5863158 3.929919 9.9647689 -3.5159478 0 15700 -3.5159479 -3.5159479 -0.037117324 -0.028271271 -0.030511091 -0.05256961 -3.5159479 0 15800 -3.5159479 -3.5159479 -0.00035635859 -0.0008212856 0.0014484054 -0.0016961955 -3.5159479 0 15900 -3.5159479 -3.5159479 1.1519153e-05 3.3473206e-05 1.7475984e-05 -1.639173e-05 -3.5159479 0 16000 -3.5159479 -3.5159479 -5.6108258e-07 -1.9848902e-07 -1.5491331e-07 -1.3298454e-06 -3.5159479 0 16097 -3.5159479 -3.5159479 -9.9230614e-09 -1.1643879e-08 -5.6884047e-09 -1.24369e-08 -3.5159479 0 Loop time of 2.05348 on 1 procs for 469 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51594781319 -3.51594793161 -3.51594793161 Force two-norm initial, final = 0.00097787 1.70124e-12 Force max component initial, final = 0.000733143 9.15025e-13 Final line search alpha, max atom move = 1 9.15025e-13 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7458 | 1.7458 | 1.7458 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083739 | 0.083739 | 0.083739 | 0.0 | 4.08 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.03 Other | | 0.2232 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16097 -3.5159031 -3.5159031 3.1895562 -2.1781411 3.3183053 8.4285045 -3.5159031 0 16100 -3.5159032 -3.5159032 -0.1576666 2.156202 -5.7866242 3.1574224 -3.5159032 0 16200 -3.5159032 -3.5159032 -0.0099867788 -0.030167272 0.026933692 -0.026726756 -3.5159032 0 16300 -3.5159032 -3.5159032 3.9584298e-05 -0.00034916406 0.0002808697 0.00018704725 -3.5159032 0 16387 -3.5159032 -3.5159032 8.9424492e-05 3.1929895e-06 0.00014015298 0.00012492751 -3.5159032 0 Loop time of 1.27772 on 1 procs for 290 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51590311839 -3.51590320323 -3.51590320323 Force two-norm initial, final = 0.000827063 1.46249e-08 Force max component initial, final = 0.000620121 1.03117e-08 Final line search alpha, max atom move = 1 1.03117e-08 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042942 | 0.042942 | 0.042942 | 0.0 | 3.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.03 Other | | 0.1472 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16387 -3.5158667 -3.5158667 2.6063704 -1.7717283 2.7077646 6.8830747 -3.5158667 0 16400 -3.5158667 -3.5158667 1.175336 1.9322127 1.5936 0.00019524558 -3.5158667 0 16500 -3.5158668 -3.5158668 -5.8632844e-05 -0.0012589127 0.00079105566 0.00029195855 -3.5158668 0 16600 -3.5158668 -3.5158668 -2.1408491e-06 -5.3512296e-06 -2.0600376e-06 9.8871984e-07 -3.5158668 0 16700 -3.5158668 -3.5158668 -8.1844189e-09 -1.9274063e-08 4.0994702e-09 -9.378664e-09 -3.5158668 0 16713 -3.5158668 -3.5158668 -1.0836556e-08 3.0635776e-09 -1.345524e-08 -2.2118004e-08 -3.5158668 0 Loop time of 1.47583 on 1 procs for 326 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 = -3.51586669591 -3.5158667526 -3.5158667526 Force two-norm initial, final = 0.000675551 1.9795e-12 Force max component initial, final = 0.000506422 1.62733e-12 Final line search alpha, max atom move = 1 1.62733e-12 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2025 | 1.2025 | 1.2025 | 0.0 | 81.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08058 | 0.08058 | 0.08058 | 0.0 | 5.46 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.1922 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16713 -3.5158386 -3.5158386 2.0203645 -1.3668205 2.0978047 5.3301093 -3.5158386 0 16797 -3.5158386 -3.5158386 -0.00068219152 -0.00039587859 -0.0015346073 -0.00011608869 -3.5158386 0 Loop time of 0.37927 on 1 procs for 84 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51583858125 -3.51583861536 -3.51583861536 Force two-norm initial, final = 0.000523466 2.74029e-07 Force max component initial, final = 0.000392166 1.1291e-07 Final line search alpha, max atom move = 0.5 5.6455e-08 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27825 | 0.27825 | 0.27825 | 0.0 | 73.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 10.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Other | | 0.06056 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16797 -3.5158191 -3.5158191 -0.12432802 -3.8822288 0.70242929 2.8068155 -3.5158191 0 16800 -3.5158191 -3.5158191 1.9989257 2.7651252 -0.37489418 3.6065462 -3.5158191 0 16883 -3.5158191 -3.5158191 -0.0012971388 0.0029979658 -0.0022315494 -0.0046578326 -3.5158191 0 Loop time of 0.380224 on 1 procs for 86 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51581909221 -3.515819106 -3.515819106 Force two-norm initial, final = 0.000406525 7.01643e-07 Force max component initial, final = 0.000285639 3.42703e-07 Final line search alpha, max atom move = 1 3.42703e-07 Iterations, force evaluations = 86 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27383 | 0.27383 | 0.27383 | 0.0 | 72.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037644 | 0.037644 | 0.037644 | 0.0 | 9.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Other | | 0.06859 | | | 18.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 16883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16883 -3.5158081 -3.5158081 0.83058346 -0.57508138 0.87051509 2.1963167 -3.5158081 0 16900 -3.5158081 -3.5158081 0.15508663 0.20004982 0.29521647 -0.030006405 -3.5158081 0 17000 -3.5158081 -3.5158081 0.0044282979 -0.00085384321 0.0070958689 0.0070428679 -3.5158081 0 17100 -3.5158081 -3.5158081 3.5542102e-06 3.5331395e-07 5.3193386e-06 4.9899782e-06 -3.5158081 0 17200 -3.5158081 -3.5158081 2.884172e-08 4.2352466e-08 3.9329489e-08 4.8432047e-09 -3.5158081 0 17236 -3.5158081 -3.5158081 -1.7874677e-09 -1.9703319e-09 -1.8277431e-10 -3.2092968e-09 -3.5158081 0 Loop time of 1.63128 on 1 procs for 353 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580809053 -3.5158080965 -3.5158080965 Force two-norm initial, final = 0.00021746 2.83168e-13 Force max component initial, final = 0.000161596 2.36127e-13 Final line search alpha, max atom move = 1 2.36127e-13 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 78.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061412 | 0.061412 | 0.061412 | 0.0 | 3.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.03 Other | | 0.2833 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 17236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17236 -3.5158055 -3.5158055 0.24196419 -0.17605361 0.2647356 0.63721056 -3.5158055 0 17300 -3.5158055 -3.5158055 -0.006824657 0.0035371874 -0.011077555 -0.012933603 -3.5158055 0 17400 -3.5158055 -3.5158055 0.00022066113 2.5519307e-05 0.00027320216 0.00036326191 -3.5158055 0 17500 -3.5158055 -3.5158055 -1.6645271e-06 -1.147027e-06 -2.1508234e-06 -1.6957311e-06 -3.5158055 0 17591 -3.5158055 -3.5158055 6.1749306e-11 -6.5549089e-09 1.7043162e-09 5.0358406e-09 -3.5158055 0 Loop time of 1.62774 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580546277 -3.51580546332 -3.51580546332 Force two-norm initial, final = 6.49582e-05 1.61022e-12 Force max component initial, final = 4.68835e-05 4.82285e-13 Final line search alpha, max atom move = 0.5 2.41143e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084192 | 0.084192 | 0.084192 | 0.0 | 5.17 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.03 Other | | 0.1935 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 17591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17591 -3.5158112 -3.5158112 -0.34789873 0.22554184 -0.34280816 -0.92642985 -3.5158112 0 17600 -3.5158112 -3.5158112 0.074107216 -0.09698847 0.26590319 0.053406932 -3.5158112 0 17700 -3.5158112 -3.5158112 0.00085835456 0.0004699299 0.00082618693 0.0012789469 -3.5158112 0 17800 -3.5158112 -3.5158112 1.7791785e-06 -2.888252e-06 7.4969898e-06 7.2879775e-07 -3.5158112 0 17900 -3.5158112 -3.5158112 2.7177658e-07 4.9330959e-07 2.7776493e-07 4.4255222e-08 -3.5158112 0 18000 -3.5158112 -3.5158112 -2.6566531e-08 -5.0048921e-08 -4.3452986e-09 -2.5305373e-08 -3.5158112 0 18074 -3.5158112 -3.5158112 -7.8601113e-09 -4.9061415e-09 -1.2396456e-08 -6.2777363e-09 -3.5158112 0 Loop time of 2.21069 on 1 procs for 483 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51581120924 -3.51581121016 -3.51581121016 Force two-norm initial, final = 8.80302e-05 1.12306e-12 Force max component initial, final = 6.81632e-05 9.12083e-13 Final line search alpha, max atom move = 1 9.12083e-13 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8557 | 1.8557 | 1.8557 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 4.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.2465 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 18074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18074 -3.5158253 -3.5158253 -0.93706025 0.62697479 -0.94999477 -2.4881608 -3.5158253 0 18100 -3.5158253 -3.5158253 0.015458224 0.03017288 0.031937722 -0.015735929 -3.5158253 0 18200 -3.5158253 -3.5158253 0.00012883803 0.00025626024 0.00034980354 -0.00021954969 -3.5158253 0 18300 -3.5158253 -3.5158253 3.5418763e-08 7.3592047e-08 1.4157565e-07 -1.0891141e-07 -3.5158253 0 18389 -3.5158253 -3.5158253 -2.7212571e-10 -4.2642453e-10 -3.0200615e-10 -8.7946456e-11 -3.5158253 0 Loop time of 1.4436 on 1 procs for 315 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 = -3.51582532599 -3.51582533307 -3.51582533307 Force two-norm initial, final = 0.000240671 6.94747e-14 Force max component initial, final = 0.000183069 3.13745e-14 Final line search alpha, max atom move = 1 3.13745e-14 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053718 | 0.053718 | 0.053718 | 0.0 | 3.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.1664 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 18389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18389 -3.5158478 -3.5158478 -1.5248706 1.0285135 -1.5569337 -4.0461918 -3.5158478 0 18400 -3.5158478 -3.5158478 0.014631504 0.050613944 -0.070598003 0.063878572 -3.5158478 0 18500 -3.5158478 -3.5158478 -0.00014390624 0.0034534461 -0.0072775483 0.0033923835 -3.5158478 0 18600 -3.5158478 -3.5158478 -1.4007864e-05 -5.0990023e-05 1.9320894e-05 -1.0354461e-05 -3.5158478 0 18700 -3.5158478 -3.5158478 -1.4276127e-07 -5.0954709e-08 -2.332603e-07 -1.4406881e-07 -3.5158478 0 18800 -3.5158478 -3.5158478 -8.3147496e-10 -2.6737316e-10 -1.6687818e-09 -5.5826992e-10 -3.5158478 0 18808 -3.5158478 -3.5158478 -2.2155879e-10 6.5879559e-10 -9.9166505e-10 -3.3180692e-10 -3.5158478 0 Loop time of 1.91004 on 1 procs for 419 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584780142 -3.5158478204 -3.5158478204 Force two-norm initial, final = 0.000393029 1.12106e-13 Force max component initial, final = 0.000297702 7.29624e-14 Final line search alpha, max atom move = 1 7.29624e-14 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5973 | 1.5973 | 1.5973 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082703 | 0.082703 | 0.082703 | 0.0 | 4.33 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.03 Other | | 0.2293 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 18808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18808 -3.5158786 -3.5158786 -2.1106723 1.4304271 -2.1637311 -5.5987127 -3.5158786 0 18900 -3.5158787 -3.5158787 -0.019204045 -0.029950263 -0.012556448 -0.015105423 -3.5158787 0 19000 -3.5158787 -3.5158787 5.4864182e-05 6.0052045e-05 0.00011583756 -1.1297059e-05 -3.5158787 0 19100 -3.5158787 -3.5158787 -2.5086129e-07 -6.8670514e-07 -3.935346e-07 3.2765588e-07 -3.5158787 0 19106 -3.5158787 -3.5158787 -6.7394724e-07 -5.5554726e-07 -6.8186674e-07 -7.8442771e-07 -3.5158787 0 Loop time of 1.32503 on 1 procs for 298 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51587861605 -3.51587865265 -3.51587865265 Force two-norm initial, final = 0.000544936 9.97746e-11 Force max component initial, final = 0.000411929 5.77148e-11 Final line search alpha, max atom move = 1 5.77148e-11 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 2.03 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.03 Other | | 0.1955 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109418 ave 109418 max 109418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109418 Ave neighs/atom = 943.259 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 19106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19106 -3.5159177 -3.5159177 -2.6937939 1.8329849 -2.7704881 -7.1438785 -3.5159177 0 19200 -3.5159178 -3.5159178 -0.00058406976 0.0016022858 -0.0037644658 0.00040997071 -3.5159178 0 19300 -3.5159178 -3.5159178 -4.9882473e-05 -3.2830978e-05 -7.8093633e-05 -3.8722808e-05 -3.5159178 0 19400 -3.5159178 -3.5159178 -8.4540431e-09 7.3942516e-09 -4.589172e-08 1.3135339e-08 -3.5159178 0 19500 -3.5159178 -3.5159178 1.7560708e-09 8.9357174e-10 -7.4834991e-10 5.1229906e-09 -3.5159178 0 19555 -3.5159178 -3.5159178 2.0787299e-10 -8.8160205e-10 -1.9110835e-10 1.6963294e-09 -3.5159178 0 Loop time of 2.0662 on 1 procs for 449 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51591774236 -3.51591780219 -3.51591780219 Force two-norm initial, final = 0.000696244 1.57337e-13 Force max component initial, final = 0.000525612 1.24808e-13 Final line search alpha, max atom move = 1 1.24808e-13 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7303 | 1.7303 | 1.7303 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066243 | 0.066243 | 0.066243 | 0.0 | 3.21 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.03 Other | | 0.2689 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 19555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19555 -3.5159651 -3.5159651 -3.2735413 2.2364594 -3.3772941 -8.6797892 -3.5159651 0 19600 -3.5159652 -3.5159652 0.011495702 0.045558155 0.026635285 -0.037706333 -3.5159652 0 19700 -3.5159652 -3.5159652 8.3940752e-05 0.00031798314 0.00015469357 -0.00022085444 -3.5159652 0 19800 -3.5159652 -3.5159652 2.3217165e-06 7.2721732e-06 -3.6156714e-06 3.3086477e-06 -3.5159652 0 19900 -3.5159652 -3.5159652 1.7337895e-08 1.6729052e-08 6.9306125e-09 2.8354021e-08 -3.5159652 0 19923 -3.5159652 -3.5159652 -6.8342707e-10 -1.1889053e-09 5.5030585e-10 -1.4116818e-09 -3.5159652 0 Loop time of 1.66037 on 1 procs for 368 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51596514438 -3.51596523297 -3.51596523297 Force two-norm initial, final = 0.000846802 3.82501e-13 Force max component initial, final = 0.000638612 1.03864e-13 Final line search alpha, max atom move = 1 1.03864e-13 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052313 | 0.052313 | 0.052313 | 0.0 | 3.15 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.03 Other | | 0.2038 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 19923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19923 -3.5160208 -3.5160208 -3.8491972 2.641121 -3.9842308 -10.204482 -3.5160208 0 20000 -3.5160209 -3.5160209 0.005542451 -0.007677737 0.0063378843 0.017967206 -3.5160209 0 20100 -3.5160209 -3.5160209 -0.00099732217 -0.0018682517 -0.0006811139 -0.00044260088 -3.5160209 0 20107 -3.5160209 -3.5160209 -9.4742164e-05 0.00034225265 -0.00017459097 -0.00045188818 -3.5160209 0 Loop time of 0.849048 on 1 procs for 184 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51602077728 -3.51602090001 -3.51602090001 Force two-norm initial, final = 0.000996454 6.38718e-08 Force max component initial, final = 0.000750783 3.32472e-08 Final line search alpha, max atom move = 1 3.32472e-08 Iterations, force evaluations = 184 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74251 | 0.74251 | 0.74251 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 2.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Other | | 0.08919 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 20107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20107 -3.5160846 -3.5160846 -4.420103 3.0475854 -4.591537 -11.716357 -3.5160846 0 20200 -3.5160847 -3.5160847 0.0065951924 0.007308272 0.037825644 -0.025348339 -3.5160847 0 20300 -3.5160847 -3.5160847 2.6230785e-05 0.00016261233 4.4021568e-05 -0.00012794155 -3.5160847 0 20400 -3.5160847 -3.5160847 5.0407268e-06 -7.9950142e-07 1.6795649e-05 -8.7396684e-07 -3.5160847 0 20462 -3.5160847 -3.5160847 -3.85749e-08 2.0891374e-07 -6.4513138e-07 3.2049294e-07 -3.5160847 0 Loop time of 1.61692 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51608458676 -3.51608474888 -3.51608474888 Force two-norm initial, final = 0.00114507 2.29591e-10 Force max component initial, final = 0.000862009 5.41199e-11 Final line search alpha, max atom move = 0.5 2.706e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3696 | 1.3696 | 1.3696 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06903 | 0.06903 | 0.06903 | 0.0 | 4.27 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.012706 | 0.012706 | 0.012706 | 0.0 | 0.79 Other | | 0.1655 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 20462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20462 -3.5161565 -3.5161565 -4.9851824 3.4551007 -5.1987374 -13.21191 -3.5161565 0 20500 -3.5161567 -3.5161567 -0.083762486 -0.30623743 0.1450126 -0.090062625 -3.5161567 0 20600 -3.5161567 -3.5161567 -0.0045646541 -0.0066183772 -0.0046372326 -0.0024383527 -3.5161567 0 20684 -3.5161567 -3.5161567 5.4328123e-07 4.7852613e-05 -8.6917071e-05 4.0694301e-05 -3.5161567 0 Loop time of 1.01159 on 1 procs for 222 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51615650847 -3.51615671502 -3.51615671502 Force two-norm initial, final = 0.00129237 8.21782e-09 Force max component initial, final = 0.000972029 6.3946e-09 Final line search alpha, max atom move = 1 6.3946e-09 Iterations, force evaluations = 222 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88424 | 0.88424 | 0.88424 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 3.45 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.03 Other | | 0.09208 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 20684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20684 -3.5162365 -3.5162365 -5.5438787 3.8650153 -5.8064659 -14.690185 -3.5162365 0 20700 -3.5162367 -3.5162367 -0.28941374 -2.7547662 1.866318 0.020206991 -3.5162367 0 20800 -3.5162367 -3.5162367 0.017065906 0.015318026 0.016041157 0.019838534 -3.5162367 0 20887 -3.5162367 -3.5162367 0.00077786409 -0.0032411061 -0.0020286453 0.0076033437 -3.5162367 0 Loop time of 0.900825 on 1 procs for 203 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 = -3.51623646714 -3.51623672295 -3.51623672295 Force two-norm initial, final = 0.00143829 6.5935e-07 Force max component initial, final = 0.00108077 5.59388e-07 Final line search alpha, max atom move = 1 5.59388e-07 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6963 | 0.6963 | 0.6963 | 0.0 | 77.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07444 | 0.07444 | 0.07444 | 0.0 | 8.26 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.03 Other | | 0.1297 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 20887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20887 -3.5163244 -3.5163244 -6.0944303 4.2738813 -6.4163225 -16.140849 -3.5163244 0 20900 -3.5163247 -3.5163247 -1.4866327 -0.43835999 -1.3007049 -2.7208333 -3.5163247 0 21000 -3.5163247 -3.5163247 0.041141641 0.0316888 0.065226201 0.026509923 -3.5163247 0 21100 -3.5163247 -3.5163247 -0.00044902061 -0.00065861444 -0.00037780106 -0.00031064632 -3.5163247 0 21200 -3.5163247 -3.5163247 6.5521147e-06 6.6862219e-06 8.8225271e-06 4.1475951e-06 -3.5163247 0 21203 -3.5163247 -3.5163247 7.3239408e-06 1.4168898e-05 4.1631473e-06 3.6397768e-06 -3.5163247 0 Loop time of 1.4731 on 1 procs for 316 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5163243758 -3.5163246854 -3.5163246854 Force two-norm initial, final = 0.00158215 1.39383e-09 Force max component initial, final = 0.00118748 1.04238e-09 Final line search alpha, max atom move = 1 1.04238e-09 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030033 | 0.030033 | 0.030033 | 0.0 | 2.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.03 Other | | 0.2248 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109234 ave 109234 max 109234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109234 Ave neighs/atom = 941.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21203 -3.5164206 -3.5164206 -8.9727811 2.0762013 -8.1997998 -20.794745 -3.5164206 0 21300 -3.516421 -3.516421 -0.083262022 -0.093511671 -0.051388488 -0.10488591 -3.516421 0 21400 -3.516421 -3.516421 0.00041939555 0.0016869016 -0.00032933484 -9.9380102e-05 -3.516421 0 21500 -3.516421 -3.516421 0.00023039554 0.00032263655 4.9479094e-05 0.00031907097 -3.516421 0 21559 -3.516421 -3.516421 3.4188343e-07 3.6467347e-07 7.9729008e-07 -1.3631326e-07 -3.516421 0 Loop time of 1.6696 on 1 procs for 356 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51642057495 -3.51642099226 -3.51642099226 Force two-norm initial, final = 0.00191918 1.25067e-09 Force max component initial, final = 0.00152984 2.64827e-10 Final line search alpha, max atom move = 0.5 1.32413e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 79.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 6.74 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.03 Other | | 0.2256 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21559 -3.5165249 -3.5165249 -6.4206856 7.2443726 -7.601073 -18.905357 -3.5165249 0 21600 -3.5165253 -3.5165253 0.43808822 -0.10636329 0.45574848 0.96487946 -3.5165253 0 21700 -3.5165253 -3.5165253 0.00012772031 8.4161717e-05 9.3162774e-05 0.00020583644 -3.5165253 0 21712 -3.5165253 -3.5165253 4.3622726e-07 3.742745e-05 -4.6150533e-05 1.0031765e-05 -3.5165253 0 Loop time of 0.725363 on 1 procs for 153 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51652490052 -3.51652532683 -3.51652532683 Force two-norm initial, final = 0.00189461 5.04754e-09 Force max component initial, final = 0.00139081 3.3951e-09 Final line search alpha, max atom move = 1 3.3951e-09 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55883 | 0.55883 | 0.55883 | 0.0 | 77.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 5.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Other | | 0.1298 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21712 -3.5166368 -3.5166368 -7.7187785 5.507177 -8.2528269 -20.410686 -3.5166368 0 21800 -3.5166373 -3.5166373 -0.082064645 -0.06712216 -0.068253349 -0.11081843 -3.5166373 0 21850 -3.5166373 -3.5166373 -0.0022656242 -0.0024518745 -0.0012006461 -0.003144352 -3.5166373 0 Loop time of 0.610453 on 1 procs for 138 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51663680571 -3.51663730193 -3.51663730193 Force two-norm initial, final = 0.00200584 3.08215e-07 Force max component initial, final = 0.00150152 2.31317e-07 Final line search alpha, max atom move = 1 2.31317e-07 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50232 | 0.50232 | 0.50232 | 0.0 | 82.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 6.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Other | | 0.0708 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 21850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21850 -3.5167562 -3.5167562 -8.2328633 5.9291676 -8.8627407 -21.765017 -3.5167562 0 21900 -3.5167567 -3.5167567 -0.046464083 0.19223421 -0.034816477 -0.29680998 -3.5167567 0 22000 -3.5167567 -3.5167567 -0.00026899733 -0.00037929091 -2.4923659e-05 -0.00040277743 -3.5167567 0 22100 -3.5167567 -3.5167567 -2.1502252e-07 -2.2247808e-07 -6.4788729e-08 -3.5780076e-07 -3.5167567 0 22183 -3.5167567 -3.5167567 -4.3076682e-10 -5.1434019e-10 -3.2533772e-10 -4.5262256e-10 -3.5167567 0 Loop time of 1.47114 on 1 procs for 333 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5167561815 -3.51675674663 -3.51675674663 Force two-norm initial, final = 0.00214165 9.48477e-14 Force max component initial, final = 0.00160112 3.78357e-14 Final line search alpha, max atom move = 1 3.78357e-14 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 2.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.03 Other | | 0.1741 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 22183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22183 -3.5168829 -3.5168829 -8.7295013 6.3597585 -9.4700643 -23.078198 -3.5168829 0 22200 -3.5168835 -3.5168835 0.2918537 1.075558 -1.8314548 1.631458 -3.5168835 0 22300 -3.5168835 -3.5168835 0.0027049109 -0.010730638 -0.0035765961 0.022421967 -3.5168835 0 22400 -3.5168835 -3.5168835 5.8479685e-07 -1.4075645e-06 6.1614124e-07 2.5458138e-06 -3.5168835 0 22483 -3.5168835 -3.5168835 -1.7033001e-08 -2.5733032e-08 -1.6899229e-08 -8.4667426e-09 -3.5168835 0 Loop time of 1.36088 on 1 procs for 300 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5168828602 -3.51688349696 -3.51688349696 Force two-norm initial, final = 0.00227431 2.53166e-12 Force max component initial, final = 0.00169768 1.89292e-12 Final line search alpha, max atom move = 1 1.89292e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1371 | 1.1371 | 1.1371 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 3.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.03 Other | | 0.1824 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 22483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22483 -3.5170168 -3.5170168 -8.4435527 8.630301 -10.078115 -23.882844 -3.5170168 0 22500 -3.5170175 -3.5170175 0.84218897 1.1380499 -1.9095033 3.2980203 -3.5170175 0 22600 -3.5170175 -3.5170175 -0.010917621 -0.03250882 -0.014568645 0.014324601 -3.5170175 0 22700 -3.5170175 -3.5170175 -1.0407419e-06 9.4836903e-05 4.6796494e-05 -0.00014475562 -3.5170175 0 22800 -3.5170175 -3.5170175 4.4661197e-08 3.7453682e-08 2.7876196e-08 6.8653712e-08 -3.5170175 0 22868 -3.5170175 -3.5170175 2.3400761e-09 1.7332671e-09 2.579492e-09 2.707469e-09 -3.5170175 0 Loop time of 1.76869 on 1 procs for 385 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51701679602 -3.51701749398 -3.51701749398 Force two-norm initial, final = 0.0024066 3.20984e-13 Force max component initial, final = 0.00175683 1.99164e-13 Final line search alpha, max atom move = 1 1.99164e-13 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 80.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10959 | 0.10959 | 0.10959 | 0.0 | 6.20 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.2353 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 22868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22868 -3.5171577 -3.5171577 -9.6885275 7.2130387 -10.684152 -25.594469 -3.5171577 0 22900 -3.5171585 -3.5171585 -0.19733655 -0.84147799 -0.30482344 0.55429179 -3.5171585 0 23000 -3.5171585 -3.5171585 0.0055165874 0.0015811501 -0.010316126 0.025284738 -3.5171585 0 23100 -3.5171585 -3.5171585 0.0022412123 0.004816177 0.0021769129 -0.00026945301 -3.5171585 0 23200 -3.5171585 -3.5171585 -0.00018489007 -4.9636788e-05 -0.00019833106 -0.00030670237 -3.5171585 0 23223 -3.5171585 -3.5171585 -1.8083434e-07 5.6054357e-06 -9.8742499e-06 3.7263111e-06 -3.5171585 0 Loop time of 1.6705 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5171577202 -3.51715850634 -3.51715850634 Force two-norm initial, final = 0.00253011 3.08122e-09 Force max component initial, final = 0.0018827 7.26321e-10 Final line search alpha, max atom move = 0.5 3.63161e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3717 | 1.3717 | 1.3717 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075641 | 0.075641 | 0.075641 | 0.0 | 4.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.03 Other | | 0.2225 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23223 -3.5173053 -3.5173053 -10.139862 7.6537899 -11.290253 -26.783122 -3.5173053 0 23300 -3.5173062 -3.5173062 0.042068044 0.076577762 0.20308672 -0.15346035 -3.5173062 0 23400 -3.5173062 -3.5173062 8.5668468e-06 8.8160369e-06 1.146656e-05 5.4179434e-06 -3.5173062 0 23500 -3.5173062 -3.5173062 6.3465377e-08 -9.73574e-08 1.0809862e-07 1.7965491e-07 -3.5173062 0 23557 -3.5173062 -3.5173062 -5.5105747e-10 -3.0179891e-10 -1.0213977e-10 -1.2492337e-09 -3.5173062 0 Loop time of 1.50535 on 1 procs for 334 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51730534061 -3.51730620322 -3.51730620322 Force two-norm initial, final = 0.00265253 1.23439e-13 Force max component initial, final = 0.00197008 9.189e-14 Final line search alpha, max atom move = 1 9.189e-14 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 82.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04742 | 0.04742 | 0.04742 | 0.0 | 3.15 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.03 Other | | 0.2166 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23557 -3.5174594 -3.5174594 -10.572058 8.0992054 -11.894768 -27.92061 -3.5174594 0 23600 -3.5174603 -3.5174603 0.41673618 0.46217343 0.52080628 0.26722883 -3.5174603 0 23700 -3.5174603 -3.5174603 0.0012755976 0.0056149812 -0.0020911126 0.00030292424 -3.5174603 0 23747 -3.5174603 -3.5174603 -1.1783186e-05 -3.8042556e-05 -1.3851002e-05 1.6544001e-05 -3.5174603 0 Loop time of 0.856217 on 1 procs for 190 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51745939024 -3.51746032966 -3.51746032966 Force two-norm initial, final = 0.00277077 3.51999e-09 Force max component initial, final = 0.00205369 2.79809e-09 Final line search alpha, max atom move = 1 2.79809e-09 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70333 | 0.70333 | 0.70333 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066104 | 0.066104 | 0.066104 | 0.0 | 7.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Other | | 0.08647 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23747 -3.5176196 -3.5176196 -10.983251 8.54949 -12.497229 -29.002014 -3.5176196 0 23800 -3.5176206 -3.5176206 0.030034326 0.073254517 0.026116637 -0.0092681772 -3.5176206 0 23894 -3.5176206 -3.5176206 0.00086500867 0.0016312103 0.0011862632 -0.00022244745 -3.5176206 0 Loop time of 0.686698 on 1 procs for 147 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51761958675 -3.51762060257 -3.51762060257 Force two-norm initial, final = 0.00288441 1.53587e-07 Force max component initial, final = 0.00213317 1.19974e-07 Final line search alpha, max atom move = 1 1.19974e-07 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55771 | 0.55771 | 0.55771 | 0.0 | 81.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 5.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Other | | 0.09116 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 23894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23894 -3.5177856 -3.5177856 -11.370516 9.0065895 -13.095798 -30.022341 -3.5177856 0 23900 -3.5177865 -3.5177865 -2.3890878 -8.0686663 -5.1337965 6.0351993 -3.5177865 0 24000 -3.5177867 -3.5177867 -0.0022390152 0.0018040774 0.00041391284 -0.008935036 -3.5177867 0 24100 -3.5177867 -3.5177867 -3.3294193e-06 4.433664e-06 -1.5833668e-05 1.4117466e-06 -3.5177867 0 24200 -3.5177867 -3.5177867 -5.1787555e-10 -1.3926722e-09 4.6107837e-10 -6.2203286e-10 -3.5177867 0 24220 -3.5177867 -3.5177867 -4.5165261e-10 -6.1110825e-10 -2.7430596e-10 -4.6954363e-10 -3.5177867 0 Loop time of 1.52682 on 1 procs for 326 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51778561727 -3.5177867083 -3.5177867083 Force two-norm initial, final = 0.00299305 8.90784e-14 Force max component initial, final = 0.00220815 4.4945e-14 Final line search alpha, max atom move = 1 4.4945e-14 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04969 | 0.04969 | 0.04969 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.03 Other | | 0.2108 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 24220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24220 -3.5179571 -3.5179571 -11.734311 9.4656851 -13.693388 -30.975232 -3.5179571 0 24300 -3.5179583 -3.5179583 -0.068812357 -0.014651112 -0.11657775 -0.07520821 -3.5179583 0 24400 -3.5179583 -3.5179583 -1.4848486e-05 -2.793374e-05 -2.6502728e-05 9.8910108e-06 -3.5179583 0 24500 -3.5179583 -3.5179583 -3.6179579e-08 -6.4446107e-10 -4.2796103e-08 -6.5098173e-08 -3.5179583 0 24530 -3.5179583 -3.5179583 7.0888875e-10 -1.5700049e-10 9.1501386e-10 1.3686529e-09 -3.5179583 0 Loop time of 1.39821 on 1 procs for 310 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51795713596 -3.51795830007 -3.51795830007 Force two-norm initial, final = 0.00309616 1.63147e-13 Force max component initial, final = 0.00227816 1.00662e-13 Final line search alpha, max atom move = 1 1.00662e-13 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048751 | 0.048751 | 0.048751 | 0.0 | 3.49 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.03 Other | | 0.1543 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 24530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24530 -3.5181338 -3.5181338 -12.069685 9.9318606 -14.285623 -31.855294 -3.5181338 0 24600 -3.518135 -3.518135 -0.13467739 -0.068475845 -0.1196816 -0.21587472 -3.518135 0 24700 -3.518135 -3.518135 -5.0424928e-05 -3.7176686e-05 -8.2674918e-05 -3.142318e-05 -3.518135 0 24800 -3.518135 -3.518135 -1.038282e-07 -7.1344123e-08 -8.4096167e-08 -1.5604432e-07 -3.518135 0 24815 -3.518135 -3.518135 5.2942808e-09 2.128714e-09 1.1950111e-09 1.2559117e-08 -3.518135 0 Loop time of 1.26485 on 1 procs for 285 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51813376101 -3.51813499522 -3.51813499522 Force two-norm initial, final = 0.0031933 1.72994e-12 Force max component initial, final = 0.00234281 9.23672e-13 Final line search alpha, max atom move = 1 9.23672e-13 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054483 | 0.054483 | 0.054483 | 0.0 | 4.31 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.03 Other | | 0.1523 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 24815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24815 -3.5183151 -3.5183151 -12.374997 10.403608 -14.872785 -32.655815 -3.5183151 0 24900 -3.5183164 -3.5183164 0.038650476 0.061909122 0.011794946 0.042247361 -3.5183164 0 25000 -3.5183164 -3.5183164 2.8519473e-05 1.3626565e-05 5.4138345e-05 1.7793508e-05 -3.5183164 0 25100 -3.5183164 -3.5183164 1.05956e-08 1.7607615e-08 1.1964134e-08 2.2150529e-09 -3.5183164 0 25141 -3.5183164 -3.5183164 3.2065246e-10 4.4653206e-10 5.4546906e-10 -3.004374e-11 -3.5183164 0 Loop time of 1.51301 on 1 procs for 326 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51831507207 -3.5183163724 -3.5183163724 Force two-norm initial, final = 0.0032839 8.8297e-14 Force max component initial, final = 0.00240161 4.01145e-14 Final line search alpha, max atom move = 1 4.01145e-14 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2718 | 1.2718 | 1.2718 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092162 | 0.092162 | 0.092162 | 0.0 | 6.09 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.03 Other | | 0.1485 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 25141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25141 -3.5185006 -3.5185006 -12.647566 10.881009 -15.453845 -33.369861 -3.5185006 0 25200 -3.518502 -3.518502 0.073063667 0.1623541 -0.19274344 0.24958035 -3.518502 0 25300 -3.518502 -3.518502 0.00026946992 0.0001239216 0.00049155764 0.00019293051 -3.518502 0 25400 -3.518502 -3.518502 2.2347127e-07 4.3635553e-07 8.9502486e-07 -6.6096658e-07 -3.518502 0 25487 -3.518502 -3.518502 -1.1267021e-09 -1.5805377e-09 -2.9923776e-10 -1.5003307e-09 -3.518502 0 Loop time of 1.59799 on 1 procs for 346 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 = -3.51850060719 -3.51850196862 -3.51850196862 Force two-norm initial, final = 0.00336741 1.8042e-13 Force max component initial, final = 0.00245404 1.16227e-13 Final line search alpha, max atom move = 1 1.16227e-13 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3368 | 1.3368 | 1.3368 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090989 | 0.090989 | 0.090989 | 0.0 | 5.69 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.03 Other | | 0.1696 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 25487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25487 -3.5186899 -3.5186899 -12.884532 11.364093 -16.027647 -33.990042 -3.5186899 0 25500 -3.5186912 -3.5186912 1.2646308 2.7554222 1.2162898 -0.17781952 -3.5186912 0 25600 -3.5186913 -3.5186913 0.0031690956 0.0045104963 0.00040889985 0.0045878906 -3.5186913 0 25700 -3.5186913 -3.5186913 5.2502217e-05 3.7874502e-05 3.9725717e-05 7.9906432e-05 -3.5186913 0 25800 -3.5186913 -3.5186913 2.6980935e-08 -8.7216442e-09 4.1655395e-08 4.8009054e-08 -3.5186913 0 25848 -3.5186913 -3.5186913 -8.1938664e-10 1.1354251e-09 -2.9681733e-09 -6.2541173e-10 -3.5186913 0 Loop time of 1.63063 on 1 procs for 361 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 = -3.51868985983 -3.51869127626 -3.51869127626 Force two-norm initial, final = 0.00344322 4.82759e-13 Force max component initial, final = 0.00249956 2.18268e-13 Final line search alpha, max atom move = 1 2.18268e-13 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 78.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080607 | 0.080607 | 0.080607 | 0.0 | 4.94 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.03 Other | | 0.2664 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 943.052 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 25848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25848 -3.5188823 -3.5188823 -13.082858 11.852832 -16.592897 -34.508509 -3.5188823 0 25900 -3.5188837 -3.5188837 -0.16873823 -0.60280061 0.10578343 -0.0091975025 -3.5188837 0 26000 -3.5188837 -3.5188837 -0.0006355066 -0.0014105638 0.0012404079 -0.001736364 -3.5188837 0 26100 -3.5188837 -3.5188837 -7.4018563e-06 -1.7834245e-05 -2.0020084e-06 -2.369315e-06 -3.5188837 0 26145 -3.5188837 -3.5188837 1.0694336e-07 -2.6849618e-07 2.0760169e-07 3.8172456e-07 -3.5188837 0 Loop time of 1.39924 on 1 procs for 297 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51888227578 -3.51888374 -3.51888374 Force two-norm initial, final = 0.00351071 3.87502e-11 Force max component initial, final = 0.0025376 2.80705e-11 Final line search alpha, max atom move = 1 2.80705e-11 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 79.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093227 | 0.093227 | 0.093227 | 0.0 | 6.66 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.03 Other | | 0.1895 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109378 ave 109378 max 109378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109378 Ave neighs/atom = 942.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 26145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26145 -3.5190773 -3.5190773 -13.239327 12.347127 -17.148154 -34.916954 -3.5190773 0 26200 -3.5190788 -3.5190788 0.067424396 0.079774064 0.18707167 -0.064572551 -3.5190788 0 26300 -3.5190788 -3.5190788 0.0086970995 0.0069889587 0.016275772 0.0028265675 -3.5190788 0 26400 -3.5190788 -3.5190788 8.7872226e-06 -7.0799598e-06 -5.4768536e-07 3.3989313e-05 -3.5190788 0 26500 -3.5190788 -3.5190788 7.1985585e-08 7.3057099e-08 7.788915e-08 6.5010505e-08 -3.5190788 0 26537 -3.5190788 -3.5190788 5.242471e-09 8.6114144e-09 -2.668987e-08 3.3805868e-08 -3.5190788 0 Loop time of 1.83623 on 1 procs for 392 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51907725014 -3.51907875381 -3.51907875381 Force two-norm initial, final = 0.00356921 3.31121e-12 Force max component initial, final = 0.00256754 2.48586e-12 Final line search alpha, max atom move = 1 2.48586e-12 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 2.04 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.03 Other | | 0.2837 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 26537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26537 -3.5192741 -3.5192741 -13.350549 12.846797 -17.691824 -35.20662 -3.5192741 0 26600 -3.5192757 -3.5192757 0.77878467 -0.14959964 1.4647814 1.0211722 -3.5192757 0 26700 -3.5192757 -3.5192757 0.062782576 0.025990161 -0.0043164518 0.16667402 -3.5192757 0 26800 -3.5192757 -3.5192757 0.0038166855 0.0066224934 0.001812164 0.003015399 -3.5192757 0 26893 -3.5192757 -3.5192757 1.3744314e-06 1.1170088e-06 2.050274e-06 9.5601149e-07 -3.5192757 0 Loop time of 1.60814 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51927412432 -3.51927565796 -3.51927565796 Force two-norm initial, final = 0.00361805 1.57708e-08 Force max component initial, final = 0.00258875 3.48113e-09 Final line search alpha, max atom move = 0.5 1.74056e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 78.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088274 | 0.088274 | 0.088274 | 0.0 | 5.49 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.03 Other | | 0.2525 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 26893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26893 -3.5194724 -3.5194724 -16.518065 11.680556 -18.395911 -42.838839 -3.5194724 0 26900 -3.5194738 -3.5194738 2.8253244 -0.57129912 6.5932257 2.4540466 -3.5194738 0 27000 -3.5194742 -3.5194742 0.018039568 0.026051626 0.010576328 0.017490749 -3.5194742 0 27100 -3.5194742 -3.5194742 1.9510185e-05 1.1139752e-05 7.9823368e-05 -3.2432564e-05 -3.5194742 0 27200 -3.5194742 -3.5194742 3.0547695e-08 6.2279264e-08 -8.6408895e-08 1.1577272e-07 -3.5194742 0 27300 -3.5194742 -3.5194742 -1.0926505e-09 -9.4990817e-10 -1.9235249e-09 -4.0451841e-10 -3.5194742 0 27301 -3.5194742 -3.5194742 2.2001529e-09 3.5625872e-09 2.1342314e-10 2.8244484e-09 -3.5194742 0 Loop time of 1.82507 on 1 procs for 408 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51947242367 -3.51947415657 -3.51947415657 Force two-norm initial, final = 0.00405497 3.74452e-13 Force max component initial, final = 0.00314983 2.6193e-13 Final line search alpha, max atom move = 1 2.6193e-13 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 82.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091994 | 0.091994 | 0.091994 | 0.0 | 5.04 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.03 Other | | 0.2306 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109466 ave 109466 max 109466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109466 Ave neighs/atom = 943.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 27301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27301 -3.5196717 -3.5196717 -13.445864 13.876944 -18.755142 -35.459394 -3.5196717 0 27400 -3.5196733 -3.5196733 0.031258396 0.05094491 0.032323782 0.010506497 -3.5196733 0 27500 -3.5196733 -3.5196733 0.00044164154 0.0013469813 -0.00025111357 0.00022905692 -3.5196733 0 27600 -3.5196733 -3.5196733 3.9009104e-06 8.6813277e-06 3.4274372e-06 -4.0603358e-07 -3.5196733 0 27671 -3.5196733 -3.5196733 2.9530324e-09 -5.2693551e-08 6.2872766e-08 -1.3201181e-09 -3.5196733 0 Loop time of 1.67625 on 1 procs for 370 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51967169782 -3.51967326091 -3.51967326091 Force two-norm initial, final = 0.00368912 2.62664e-11 Force max component initial, final = 0.00260712 5.17259e-12 Final line search alpha, max atom move = 0.5 2.5863e-12 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 2.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.03 Other | | 0.2466 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 27671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27671 -3.5198704 -3.5198704 -13.399491 14.391188 -19.253407 -35.336256 -3.5198704 0 27700 -3.5198719 -3.5198719 1.4528543 0.73685739 5.276874 -1.6551684 -3.5198719 0 27800 -3.5198719 -3.5198719 0.053343528 0.042496657 0.068393462 0.049140466 -3.5198719 0 27888 -3.5198719 -3.5198719 0.0017564307 0.0021483347 0.0020178532 0.0011031043 -3.5198719 0 Loop time of 0.984836 on 1 procs for 217 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51987037116 -3.51987192937 -3.51987192937 Force two-norm initial, final = 0.00370476 2.88825e-07 Force max component initial, final = 0.00259797 1.57938e-07 Final line search alpha, max atom move = 1 1.57938e-07 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81571 | 0.81571 | 0.81571 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05114 | 0.05114 | 0.05114 | 0.0 | 5.19 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.03 Other | | 0.1176 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 27888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27888 -3.5200677 -3.5200677 -13.291011 14.911116 -19.730031 -35.054117 -3.5200677 0 27900 -3.5200691 -3.5200691 -3.0907143 -0.25033283 -2.8167978 -6.2050122 -3.5200691 0 28000 -3.5200693 -3.5200693 -0.069672843 0.048634469 -0.16835334 -0.089299657 -3.5200693 0 28100 -3.5200693 -3.5200693 -0.0077865086 -0.01598693 0.0010882272 -0.008460823 -3.5200693 0 28200 -3.5200693 -3.5200693 -0.00011986386 -0.00013724162 6.4987098e-05 -0.00028733707 -3.5200693 0 28252 -3.5200693 -3.5200693 -4.1950761e-07 -1.1209136e-07 -6.4400378e-07 -5.0242771e-07 -3.5200693 0 Loop time of 1.65928 on 1 procs for 364 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52006772117 -3.52006926104 -3.52006926104 Force two-norm initial, final = 0.00370785 1.04463e-09 Force max component initial, final = 0.00257714 2.40107e-10 Final line search alpha, max atom move = 0.5 1.20054e-10 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 79.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073924 | 0.073924 | 0.073924 | 0.0 | 4.46 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.03 Other | | 0.2644 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 28252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28252 -3.5202628 -3.5202628 -13.121665 15.429451 -20.188642 -34.605805 -3.5202628 0 28300 -3.5202643 -3.5202643 -1.8286072 -1.9822278 -0.57714855 -2.9264452 -3.5202643 0 28400 -3.5202643 -3.5202643 -0.08906288 -0.13487443 -0.0041727615 -0.12814145 -3.5202643 0 28500 -3.5202643 -3.5202643 -0.016097491 -0.017852575 -0.012955049 -0.01748485 -3.5202643 0 28600 -3.5202643 -3.5202643 -0.00087725713 -0.0011329851 -0.00096462459 -0.0005341617 -3.5202643 0 28622 -3.5202643 -3.5202643 1.2178694e-05 3.0980523e-05 2.9412957e-06 2.6142622e-06 -3.5202643 0 Loop time of 1.66936 on 1 procs for 370 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52026278288 -3.52026429025 -3.52026429025 Force two-norm initial, final = 0.00369792 2.86107e-08 Force max component initial, final = 0.00254409 5.74405e-09 Final line search alpha, max atom move = 0.5 2.87202e-09 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3653 | 1.3653 | 1.3653 | 0.0 | 81.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059726 | 0.059726 | 0.059726 | 0.0 | 3.58 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.03 Other | | 0.2437 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109434 ave 109434 max 109434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109434 Ave neighs/atom = 943.397 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 28622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28622 -3.5204545 -3.5204545 -12.882111 15.951648 -20.62059 -33.977391 -3.5204545 0 28700 -3.520456 -3.520456 -0.11220821 -0.16449504 -0.15233498 -0.01979463 -3.520456 0 28800 -3.520456 -3.520456 -0.060513202 -0.087542966 -0.0078699954 -0.086126644 -3.520456 0 28900 -3.520456 -3.520456 -0.00063975081 -0.00019018969 -0.00077090502 -0.00095815772 -3.520456 0 29000 -3.520456 -3.520456 1.3241087e-05 1.7584382e-05 1.954779e-05 2.5910884e-06 -3.520456 0 29075 -3.520456 -3.520456 6.6234576e-07 -1.2738155e-06 -2.79291e-07 3.5401437e-06 -3.520456 0 Loop time of 2.09404 on 1 procs for 453 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52045452574 -3.52045598604 -3.52045598604 Force two-norm initial, final = 0.00367419 2.82473e-10 Force max component initial, final = 0.0024978 2.60251e-10 Final line search alpha, max atom move = 1 2.60251e-10 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8101 | 1.8101 | 1.8101 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 2.06 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.03 Other | | 0.2401 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 29075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29075 -3.5206419 -3.5206419 -12.570104 16.474243 -21.025169 -33.159387 -3.5206419 0 29100 -3.5206432 -3.5206432 1.285391 -2.8946074 2.9734302 3.7773502 -3.5206432 0 29200 -3.5206433 -3.5206433 0.02961217 -0.0022015318 0.12998789 -0.038949849 -3.5206433 0 29300 -3.5206433 -3.5206433 0.00022069439 9.6394175e-05 0.00026577104 0.00029991796 -3.5206433 0 29400 -3.5206433 -3.5206433 1.5685891e-05 3.8160637e-07 2.3960223e-05 2.2715843e-05 -3.5206433 0 29446 -3.5206433 -3.5206433 -1.5460359e-07 -1.6521835e-08 -2.4828472e-07 -1.9900421e-07 -3.5206433 0 Loop time of 1.6988 on 1 procs for 371 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52064185392 -3.52064325236 -3.52064325236 Force two-norm initial, final = 0.00363623 8.32715e-11 Force max component initial, final = 0.00243758 1.82515e-11 Final line search alpha, max atom move = 0.5 9.12577e-12 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4113 | 1.4113 | 1.4113 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072547 | 0.072547 | 0.072547 | 0.0 | 4.27 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.03 Other | | 0.2144 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 29446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29446 -3.5208236 -3.5208236 -12.181648 16.995869 -21.399488 -32.141323 -3.5208236 0 29500 -3.5208249 -3.5208249 -0.094014612 -0.10813245 0.10066269 -0.27457408 -3.5208249 0 29600 -3.5208249 -3.5208249 -0.00011914098 0.00011226484 -5.6626968e-05 -0.00041306082 -3.5208249 0 29700 -3.5208249 -3.5208249 -4.4273646e-06 1.0483057e-05 -6.5454181e-06 -1.7219732e-05 -3.5208249 0 29800 -3.5208249 -3.5208249 -4.597945e-10 -3.1923387e-09 7.6646448e-10 1.0464907e-09 -3.5208249 0 29900 -3.5208249 -3.5208249 8.8530276e-10 1.0361316e-09 5.9782056e-10 1.0219562e-09 -3.5208249 0 29911 -3.5208249 -3.5208249 -4.9358959e-10 -1.0266673e-09 -2.285474e-09 1.8313726e-09 -3.5208249 0 Loop time of 2.15796 on 1 procs for 465 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52082360734 -3.5208249294 -3.5208249294 Force two-norm initial, final = 0.00358366 2.42103e-13 Force max component initial, final = 0.00236267 1.68001e-13 Final line search alpha, max atom move = 1 1.68001e-13 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7454 | 1.7454 | 1.7454 | 0.0 | 80.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 5.13 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.03 Other | | 0.301 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 29911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29911 -3.5209987 -3.5209987 -12.491714 15.688896 -22.133033 -31.031005 -3.5209987 0 30000 -3.5209999 -3.5209999 0.14964661 0.07527721 0.28312778 0.090534855 -3.5209999 0 30100 -3.5209999 -3.5209999 0.00085079197 0.0008083616 0.0020842624 -0.00034024807 -3.5209999 0 30200 -3.5209999 -3.5209999 5.3837442e-06 2.2417219e-06 1.4832108e-05 -9.2259688e-07 -3.5209999 0 30300 -3.5209999 -3.5209999 2.2676708e-09 -9.5166899e-10 -4.7681619e-09 1.2522843e-08 -3.5209999 0 30312 -3.5209999 -3.5209999 3.9841084e-09 4.3313279e-09 3.4187742e-09 4.2022231e-09 -3.5209999 0 Loop time of 1.85232 on 1 procs for 401 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52099870785 -3.52099994452 -3.52099994452 Force two-norm initial, final = 0.00349177 7.3569e-13 Force max component initial, final = 0.00228097 3.18358e-13 Final line search alpha, max atom move = 1 3.18358e-13 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045929 | 0.045929 | 0.045929 | 0.0 | 2.48 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.03 Other | | 0.2615 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 30312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30312 -3.5211658 -3.5211658 -11.167235 18.016215 -22.050888 -29.46703 -3.5211658 0 30400 -3.521167 -3.521167 0.0065193446 -0.042762747 0.0025703106 0.05975047 -3.521167 0 30500 -3.521167 -3.521167 4.6711792e-05 4.7147205e-05 6.0786032e-05 3.220214e-05 -3.521167 0 30600 -3.521167 -3.521167 2.8398787e-08 4.9151227e-08 2.3770452e-08 1.2274682e-08 -3.521167 0 30623 -3.521167 -3.521167 1.3900009e-09 -2.2095057e-09 9.1067149e-10 5.4688368e-09 -3.521167 0 Loop time of 1.45833 on 1 procs for 311 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52116583902 -3.52116696775 -3.52116696775 Force two-norm initial, final = 0.00343432 1.03361e-12 Force max component initial, final = 0.00216594 4.01984e-13 Final line search alpha, max atom move = 0.5 2.00992e-13 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 7.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.03 Other | | 0.151 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 30623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30623 -3.5213236 -3.5213236 -10.527715 18.523376 -22.316302 -27.790218 -3.5213236 0 30700 -3.5213246 -3.5213246 0.035753413 0.03365796 0.029525792 0.044076488 -3.5213246 0 30800 -3.5213246 -3.5213246 0.00042622306 -0.0025183858 0.0020609794 0.0017360756 -3.5213246 0 30900 -3.5213246 -3.5213246 7.047373e-06 -9.6871857e-05 -0.00034385645 0.00046187042 -3.5213246 0 30978 -3.5213246 -3.5213246 2.1232109e-07 7.8820879e-06 8.8963598e-07 -8.1347606e-06 -3.5213246 0 Loop time of 1.58686 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52132355935 -3.52132457382 -3.52132457382 Force two-norm initial, final = 0.0033381 2.93202e-09 Force max component initial, final = 0.00204263 5.97924e-10 Final line search alpha, max atom move = 0.5 2.98962e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3852 | 1.3852 | 1.3852 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042317 | 0.042317 | 0.042317 | 0.0 | 2.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.1587 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 30978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30978 -3.5214705 -3.5214705 -9.7983632 19.020994 -22.539166 -25.876917 -3.5214705 0 31000 -3.5214714 -3.5214714 -0.21737116 -0.32049918 0.44796294 -0.77957725 -3.5214714 0 31100 -3.5214714 -3.5214714 0.017486195 0.025562922 0.012045203 0.01485046 -3.5214714 0 31200 -3.5214714 -3.5214714 1.9529435e-06 -1.6427727e-06 2.3188614e-06 5.1827418e-06 -3.5214714 0 31270 -3.5214714 -3.5214714 -2.139319e-09 -6.1437226e-10 -7.5460277e-09 1.742443e-09 -3.5214714 0 Loop time of 1.30421 on 1 procs for 292 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52147049671 -3.52147138808 -3.52147138808 Force two-norm initial, final = 0.00322863 7.58011e-13 Force max component initial, final = 0.00190195 5.54636e-13 Final line search alpha, max atom move = 1 5.54636e-13 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060952 | 0.060952 | 0.060952 | 0.0 | 4.67 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.03 Other | | 0.1202 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 31270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31270 -3.5216052 -3.5216052 -8.9769471 19.506155 -22.716418 -23.720578 -3.5216052 0 31300 -3.521606 -3.521606 -0.087996234 -0.60014964 -0.088735378 0.42489631 -3.521606 0 31400 -3.521606 -3.521606 -0.00071121578 -0.0010861487 -8.2164878e-05 -0.00096533378 -3.521606 0 31500 -3.521606 -3.521606 -7.1064414e-08 -1.1553057e-07 2.3651162e-07 -3.3417429e-07 -3.521606 0 31568 -3.521606 -3.521606 -3.7436821e-08 -4.1366488e-08 -2.8719074e-08 -4.2224902e-08 -3.521606 0 Loop time of 1.3653 on 1 procs for 298 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52160523824 -3.52160600059 -3.52160600059 Force two-norm initial, final = 0.00310753 5.1246e-12 Force max component initial, final = 0.00174341 3.10346e-12 Final line search alpha, max atom move = 1 3.10346e-12 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033098 | 0.033098 | 0.033098 | 0.0 | 2.42 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.03 Other | | 0.1891 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 31568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31568 -3.5217263 -3.5217263 -8.0619087 19.975671 -22.845096 -21.316301 -3.5217263 0 31600 -3.521727 -3.521727 -0.45499646 -0.56364252 -0.036146932 -0.76519993 -3.521727 0 31700 -3.521727 -3.521727 -0.0032781159 0.00087806966 -0.0028593563 -0.007853061 -3.521727 0 31800 -3.521727 -3.521727 -1.1654531e-06 -8.7200741e-07 -1.1525671e-06 -1.4717847e-06 -3.521727 0 31831 -3.521727 -3.521727 5.5918067e-07 3.2616061e-07 8.4132037e-07 5.1006104e-07 -3.521727 0 Loop time of 1.23802 on 1 procs for 263 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52172634632 -3.52172697736 -3.52172697736 Force two-norm initial, final = 0.00297727 7.77278e-11 Force max component initial, final = 0.00167903 6.18348e-11 Final line search alpha, max atom move = 1 6.18348e-11 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99953 | 0.99953 | 0.99953 | 0.0 | 80.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054664 | 0.054664 | 0.054664 | 0.0 | 4.42 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.03 Other | | 0.1834 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 31831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31831 -3.5218324 -3.5218324 -7.0524952 20.42602 -22.922425 -18.66108 -3.5218324 0 31900 -3.5218329 -3.5218329 -0.027063027 -0.13774573 0.023192043 0.033364608 -3.5218329 0 32000 -3.5218329 -3.5218329 -0.0013501418 -0.0043049489 0.0048554065 -0.0046008829 -3.5218329 0 32100 -3.5218329 -3.5218329 4.4964154e-05 -0.00023177834 9.367694e-05 0.00027299386 -3.5218329 0 32200 -3.5218329 -3.5218329 -1.0952151e-05 -9.6071928e-06 -5.0621243e-06 -1.8187137e-05 -3.5218329 0 32300 -3.5218329 -3.5218329 -4.3233597e-07 -4.2402483e-07 -5.0547617e-07 -3.675069e-07 -3.5218329 0 32400 -3.5218329 -3.5218329 -1.1524814e-08 -1.3258248e-08 8.214958e-10 -2.213769e-08 -3.5218329 0 32418 -3.5218329 -3.5218329 -1.306969e-08 3.5685969e-09 -1.7761244e-08 -2.5016422e-08 -3.5218329 0 Loop time of 2.76649 on 1 procs for 587 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 = -3.52183237186 -3.52183287361 -3.52183287361 Force two-norm initial, final = 0.00284152 2.65971e-12 Force max component initial, final = 0.00168467 1.83858e-12 Final line search alpha, max atom move = 1 1.83858e-12 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2817 | 2.2817 | 2.2817 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 4.24 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.03 Other | | 0.3665 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 32418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32418 -3.5219219 -3.5219219 -5.9488843 20.853389 -22.945886 -15.754156 -3.5219219 0 32500 -3.5219222 -3.5219222 0.030765748 0.01626211 0.038132672 0.037902462 -3.5219222 0 32600 -3.5219222 -3.5219222 4.235828e-06 -3.8619624e-05 -7.1403618e-07 5.2041144e-05 -3.5219222 0 32700 -3.5219222 -3.5219222 -6.0317288e-08 -2.3462784e-07 2.6015134e-08 2.7660839e-08 -3.5219222 0 32731 -3.5219222 -3.5219222 -1.8702329e-09 -2.9486628e-09 -1.1331011e-09 -1.5289348e-09 -3.5219222 0 Loop time of 1.4408 on 1 procs for 313 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52192186961 -3.52192224908 -3.52192224908 Force two-norm initial, final = 0.00270542 3.37245e-13 Force max component initial, final = 0.00168637 2.16694e-13 Final line search alpha, max atom move = 1 2.16694e-13 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 2.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.03 Other | | 0.1913 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109482 ave 109482 max 109482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109482 Ave neighs/atom = 943.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 32731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32731 -3.5219934 -3.5219934 -4.7522988 21.253709 -22.913287 -12.597318 -3.5219934 0 32800 -3.5219937 -3.5219937 0.019565095 -0.065650388 0.038567296 0.085778376 -3.5219937 0 32900 -3.5219937 -3.5219937 0.00062311664 -0.0033826641 0.0024541223 0.0027978917 -3.5219937 0 33000 -3.5219937 -3.5219937 0.00045341892 0.00050716221 0.00071076438 0.00014233018 -3.5219937 0 33023 -3.5219937 -3.5219937 -0.00032780794 -0.0005184928 -0.00060272763 0.00013779661 -3.5219937 0 Loop time of 1.3035 on 1 procs for 292 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5219934154 -3.52199368515 -3.52199368515 Force two-norm initial, final = 0.00257599 6.43644e-08 Force max component initial, final = 0.00168395 4.4297e-08 Final line search alpha, max atom move = 1 4.4297e-08 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079056 | 0.079056 | 0.079056 | 0.0 | 6.06 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.03 Other | | 0.1447 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33023 -3.5220456 -3.5220456 -3.4654481 21.622168 -22.823454 -9.1950591 -3.5220456 0 33100 -3.5220458 -3.5220458 -0.005882824 -0.0028076095 0.022330048 -0.037170911 -3.5220458 0 33200 -3.5220458 -3.5220458 9.3326094e-05 0.00027910395 -8.454064e-05 8.5414972e-05 -3.5220458 0 33300 -3.5220458 -3.5220458 -4.4696353e-06 -8.902656e-06 -7.5989669e-07 -3.7463531e-06 -3.5220458 0 33378 -3.5220458 -3.5220458 5.1796431e-09 1.616722e-07 7.0797959e-08 -2.1693123e-07 -3.5220458 0 Loop time of 1.60278 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52204562513 -3.52204580376 -3.52204580376 Force two-norm initial, final = 0.0024624 7.69499e-11 Force max component initial, final = 0.00167732 2.00319e-11 Final line search alpha, max atom move = 0.5 1.00159e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.311 | 1.311 | 1.311 | 0.0 | 81.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081322 | 0.081322 | 0.081322 | 0.0 | 5.07 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.03 Other | | 0.2099 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33378 -3.5220772 -3.5220772 -2.0909784 21.955878 -22.673304 -5.5555101 -3.5220772 0 33400 -3.5220773 -3.5220773 0.033547295 0.017034627 -0.25930402 0.34291128 -3.5220773 0 33500 -3.5220773 -3.5220773 -3.2644848e-06 0.00017058272 -0.00033327965 0.00015290348 -3.5220773 0 33505 -3.5220773 -3.5220773 4.7863494e-07 -1.4072153e-06 -1.0715677e-05 1.3558797e-05 -3.5220773 0 Loop time of 0.597832 on 1 procs for 127 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52207717511 -3.52207728761 -3.52207728761 Force two-norm initial, final = 0.00237586 3.8997e-09 Force max component initial, final = 0.00166627 9.96446e-10 Final line search alpha, max atom move = 1 9.96446e-10 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50169 | 0.50169 | 0.50169 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 4.56 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.04 Other | | 0.06856 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33505 -3.5220868 -3.5220868 -0.63481261 22.248738 -22.463937 -1.6892392 -3.5220868 0 33600 -3.5220869 -3.5220869 8.9122599e-05 9.6654839e-07 0.00011266555 0.0001537357 -3.5220869 0 33700 -3.5220869 -3.5220869 1.7064996e-06 1.7947165e-07 5.284893e-06 -3.448658e-07 -3.5220869 0 33800 -3.5220869 -3.5220869 8.915924e-08 3.0645383e-08 1.2496344e-07 1.1186889e-07 -3.5220869 0 33815 -3.5220869 -3.5220869 -3.2270702e-09 2.0082753e-08 -1.2428133e-08 -1.7335831e-08 -3.5220869 0 Loop time of 1.39672 on 1 procs for 310 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52208682336 -3.52208690125 -3.52208690125 Force two-norm initial, final = 0.0023288 2.56062e-12 Force max component initial, final = 0.00165088 1.47582e-12 Final line search alpha, max atom move = 1 1.47582e-12 Iterations, force evaluations = 310 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071112 | 0.071112 | 0.071112 | 0.0 | 5.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.03 Other | | 0.1311 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33815 -3.5220755 -3.5220755 0.75792409 -22.243676 22.504008 2.0134402 -3.5220755 0 33900 -3.5220756 -3.5220756 -4.8646771e-06 -1.7776935e-05 2.0013364e-05 -1.6830461e-05 -3.5220756 0 33993 -3.5220756 -3.5220756 5.7481734e-11 2.7524285e-10 -1.6338637e-10 6.0588714e-11 -3.5220756 0 Loop time of 0.80344 on 1 procs for 178 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52207553655 -3.5220756159 -3.5220756159 Force two-norm initial, final = 0.00233283 6.58576e-14 Force max component initial, final = 0.00165382 2.02286e-14 Final line search alpha, max atom move = 1 2.02286e-14 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62425 | 0.62425 | 0.62425 | 0.0 | 77.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077069 | 0.077069 | 0.077069 | 0.0 | 9.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.03 Other | | 0.1018 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 33993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33993 -3.5220424 -3.5220424 2.2123456 -21.984261 22.748853 5.8724442 -3.5220424 0 34000 -3.5220426 -3.5220426 -0.45029203 -0.51443299 -0.30337854 -0.53306457 -3.5220426 0 34088 -3.5220426 -3.5220426 -6.0666319e-08 -5.3133097e-06 2.9469146e-06 2.1843962e-06 -3.5220426 0 Loop time of 0.451025 on 1 procs for 95 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52204244963 -3.52204256647 -3.52204256647 Force two-norm initial, final = 0.0023877 1.50476e-09 Force max component initial, final = 0.00167182 3.90496e-10 Final line search alpha, max atom move = 0.5 1.95248e-10 Iterations, force evaluations = 95 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36819 | 0.36819 | 0.36819 | 0.0 | 81.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 6.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Other | | 0.05339 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34088 -3.5219888 -3.5219888 3.5882123 -21.681399 22.932169 9.5138669 -3.5219888 0 34100 -3.521989 -3.521989 0.027394909 1.5683676 1.0138275 -2.5000103 -3.521989 0 34138 -3.521989 -3.521989 0.00046069452 0.00063515304 0.0022595296 -0.0015125991 -3.521989 0 Loop time of 0.2299 on 1 procs for 50 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52198880953 -3.52198899498 -3.52198899498 Force two-norm initial, final = 0.00248105 2.91e-07 Force max component initial, final = 0.0016853 1.66049e-07 Final line search alpha, max atom move = 0.5 8.30243e-08 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19683 | 0.19683 | 0.19683 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004576 | 0.004576 | 0.004576 | 0.0 | 1.99 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Other | | 0.02838 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34138 -3.5219159 -3.5219159 4.8803516 -21.338833 23.056492 12.923395 -3.5219159 0 34200 -3.5219162 -3.5219162 -0.00043295145 0.00070432008 -0.0023709891 0.00036781469 -3.5219162 0 34210 -3.5219162 -3.5219162 1.2668671e-05 -0.00044422004 0.00069470354 -0.00021247749 -3.5219162 0 Loop time of 0.325912 on 1 procs for 72 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52191594485 -3.52191622361 -3.52191622361 Force two-norm initial, final = 0.00260058 9.74402e-08 Force max component initial, final = 0.00169445 5.10532e-08 Final line search alpha, max atom move = 0.5 2.55266e-08 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28658 | 0.28658 | 0.28658 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 5.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Other | | 0.01973 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34210 -3.5218252 -3.5218252 6.083076 -20.963293 23.11665 16.095871 -3.5218252 0 34300 -3.5218256 -3.5218256 -1.0762624e-05 -8.4331865e-06 4.7319169e-05 -7.1173853e-05 -3.5218256 0 34400 -3.5218256 -3.5218256 -1.3227073e-08 4.890859e-08 -1.5930352e-07 7.0713715e-08 -3.5218256 0 34432 -3.5218256 -3.5218256 -3.81113e-11 2.8957861e-10 -5.0130579e-10 9.7393282e-11 -3.5218256 0 Loop time of 1.02662 on 1 procs for 222 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52182524326 -3.52182563359 -3.52182563359 Force two-norm initial, final = 0.00273519 8.51896e-14 Force max component initial, final = 0.00169889 3.68411e-14 Final line search alpha, max atom move = 1 3.68411e-14 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84777 | 0.84777 | 0.84777 | 0.0 | 82.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059046 | 0.059046 | 0.059046 | 0.0 | 5.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.03 Other | | 0.1194 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34432 -3.5217181 -3.5217181 7.1947076 -20.55587 23.118871 19.021122 -3.5217181 0 34500 -3.5217186 -3.5217186 0.0057102993 -0.017034974 0.014454845 0.019711027 -3.5217186 0 34600 -3.5217186 -3.5217186 1.431491e-06 -6.9057647e-06 6.0114453e-06 5.1887924e-06 -3.5217186 0 34700 -3.5217186 -3.5217186 -9.6486263e-08 -6.4031838e-07 2.0315306e-07 1.4770654e-07 -3.5217186 0 34767 -3.5217186 -3.5217186 -7.4223438e-09 -6.757762e-09 -6.7390615e-09 -8.7702079e-09 -3.5217186 0 Loop time of 1.49783 on 1 procs for 335 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52171813088 -3.5217186452 -3.5217186452 Force two-norm initial, final = 0.00287579 9.83271e-13 Force max component initial, final = 0.00169908 6.44548e-13 Final line search alpha, max atom move = 1 6.44548e-13 Iterations, force evaluations = 335 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2431 | 1.2431 | 1.2431 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 6.87 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.03 Other | | 0.1513 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34767 -3.5215961 -3.5215961 8.2129897 -20.122639 23.064928 21.696681 -3.5215961 0 34800 -3.5215967 -3.5215967 -0.019424038 -0.30840674 0.0056006157 0.24453401 -3.5215967 0 34863 -3.5215967 -3.5215967 -2.1046464e-05 1.9293049e-06 -9.1246673e-05 2.6177975e-05 -3.5215967 0 Loop time of 0.463758 on 1 procs for 96 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52159605393 -3.52159669896 -3.52159669896 Force two-norm initial, final = 0.00301556 3.17389e-08 Force max component initial, final = 0.00169515 6.70604e-09 Final line search alpha, max atom move = 0.5 3.35302e-09 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36652 | 0.36652 | 0.36652 | 0.0 | 79.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042364 | 0.042364 | 0.042364 | 0.0 | 9.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Other | | 0.05471 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109426 ave 109426 max 109426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109426 Ave neighs/atom = 943.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34863 -3.5214605 -3.5214605 9.1371774 -19.667095 22.956441 24.122185 -3.5214605 0 34900 -3.5214612 -3.5214612 0.60488353 -0.31824191 1.7802197 0.3526728 -3.5214612 0 34946 -3.5214612 -3.5214612 -5.4142123e-05 0.00021775859 -0.00029127284 -8.8912121e-05 -3.5214612 0 Loop time of 0.387264 on 1 procs for 83 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52146046106 -3.52146123865 -3.52146123865 Force two-norm initial, final = 0.00314937 7.40874e-08 Force max component initial, final = 0.00177289 2.14072e-08 Final line search alpha, max atom move = 0.5 1.07036e-08 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34131 | 0.34131 | 0.34131 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 5.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Other | | 0.0241 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 34946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34946 -3.5213128 -3.5213128 9.9675595 -19.192688 22.796097 26.299269 -3.5213128 0 35000 -3.5213137 -3.5213137 0.024052054 0.0048521953 0.039537178 0.02776679 -3.5213137 0 35060 -3.5213137 -3.5213137 -4.9066265e-06 -4.5331579e-07 -1.1315606e-05 -2.9509579e-06 -3.5213137 0 Loop time of 0.513351 on 1 procs for 114 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52131278858 -3.52131369618 -3.52131369618 Force two-norm initial, final = 0.00327355 2.95121e-09 Force max component initial, final = 0.00193294 8.31667e-10 Final line search alpha, max atom move = 0.5 4.15834e-10 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44525 | 0.44525 | 0.44525 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010781 | 0.010781 | 0.010781 | 0.0 | 2.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Other | | 0.05714 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35060 -3.5211544 -3.5211544 10.705389 -18.703458 22.587437 28.232189 -3.5211544 0 35100 -3.5211555 -3.5211555 1.0768382 1.8460183 -0.56341521 1.9479114 -3.5211555 0 35134 -3.5211555 -3.5211555 -0.0010975548 -0.00052391903 -0.0020627431 -0.00070600232 -3.5211555 0 Loop time of 0.345617 on 1 procs for 74 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52115444708 -3.5211554785 -3.5211554785 Force two-norm initial, final = 0.00338569 2.76315e-07 Force max component initial, final = 0.00207506 1.51611e-07 Final line search alpha, max atom move = 0.5 7.58053e-08 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29301 | 0.29301 | 0.29301 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070283 | 0.0070283 | 0.0070283 | 0.0 | 2.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Other | | 0.04545 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35134 -3.5209868 -3.5209868 11.351357 -18.202379 22.330778 29.925672 -3.5209868 0 35200 -3.520988 -3.520988 0.0044312572 0.010030005 0.00044019773 0.0028235687 -3.520988 0 35243 -3.520988 -3.520988 2.3132242e-05 5.3850107e-05 5.651391e-05 -4.096729e-05 -3.520988 0 Loop time of 0.504786 on 1 procs for 109 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52098681041 -3.52098795656 -3.52098795656 Force two-norm initial, final = 0.00348402 1.45783e-08 Force max component initial, final = 0.00219959 4.15387e-09 Final line search alpha, max atom move = 0.5 2.07694e-09 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3982 | 0.3982 | 0.3982 | 0.0 | 78.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029717 | 0.029717 | 0.029717 | 0.0 | 5.89 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Other | | 0.07666 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35243 -3.5208113 -3.5208113 12.683316 -15.879211 22.423724 31.505435 -3.5208113 0 35300 -3.5208126 -3.5208126 -0.0020982048 0.0075647339 -0.0052993089 -0.0085600394 -3.5208126 0 35400 -3.5208126 -3.5208126 -1.7331079e-05 -5.4505179e-05 5.0256579e-05 -4.7744639e-05 -3.5208126 0 35474 -3.5208126 -3.5208126 4.122406e-06 3.437585e-06 8.8686178e-06 6.1015314e-08 -3.5208126 0 Loop time of 1.02677 on 1 procs for 231 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5208113146 -3.52081256908 -3.52081256908 Force two-norm initial, final = 0.00354357 7.8523e-10 Force max component initial, final = 0.00231578 6.51882e-10 Final line search alpha, max atom move = 1 6.51882e-10 Iterations, force evaluations = 231 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84615 | 0.84615 | 0.84615 | 0.0 | 82.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 2.65 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.03 Other | | 0.153 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35474 -3.5206293 -3.5206293 12.378364 -17.185683 21.694158 32.626616 -3.5206293 0 35500 -3.5206306 -3.5206306 0.40114782 -0.64628843 0.11932423 1.7304077 -3.5206306 0 35600 -3.5206306 -3.5206306 -0.00025008 -8.8118491e-05 -0.00046055863 -0.00020156286 -3.5206306 0 35700 -3.5206306 -3.5206306 -3.5252837e-07 -2.1539837e-06 1.9961328e-06 -8.9973421e-07 -3.5206306 0 35800 -3.5206306 -3.5206306 1.2907024e-09 2.166792e-09 3.3404968e-10 1.3712655e-09 -3.5206306 0 35805 -3.5206306 -3.5206306 2.1238346e-10 3.8171406e-10 1.4542994e-10 1.1000638e-10 -3.5206306 0 Loop time of 1.49435 on 1 procs for 331 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52062926564 -3.52063060556 -3.52063060556 Force two-norm initial, final = 0.0036365 9.0699e-14 Force max component initial, final = 0.00239827 2.80604e-14 Final line search alpha, max atom move = 1 2.80604e-14 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2181 | 1.2181 | 1.2181 | 0.0 | 81.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082797 | 0.082797 | 0.082797 | 0.0 | 5.54 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.03 Other | | 0.1929 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 35805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35805 -3.5204419 -3.5204419 13.54074 -15.431918 21.365017 34.689122 -3.5204419 0 35900 -3.5204433 -3.5204433 0.0050577426 0.00094337731 0.0068729415 0.0073569089 -3.5204433 0 36000 -3.5204433 -3.5204433 1.1504814e-05 -8.1415943e-05 6.751046e-05 4.8419926e-05 -3.5204433 0 36100 -3.5204433 -3.5204433 1.415521e-07 3.5049172e-08 2.8240605e-07 1.0720107e-07 -3.5204433 0 36200 -3.5204433 -3.5204433 1.0046631e-08 1.0627635e-08 9.9558894e-09 9.5563684e-09 -3.5204433 0 36230 -3.5204433 -3.5204433 1.1797396e-10 -3.1091311e-09 -2.212118e-09 5.6751711e-09 -3.5204433 0 Loop time of 1.95142 on 1 procs for 425 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 = -3.5204419028 -3.52044334569 -3.52044334569 Force two-norm initial, final = 0.00371908 5.23792e-13 Force max component initial, final = 0.00254996 4.17172e-13 Final line search alpha, max atom move = 1 4.17172e-13 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 80.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060622 | 0.060622 | 0.060622 | 0.0 | 3.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Other | | 0.327 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 36230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36230 -3.5202503 -3.5202503 13.07762 -16.141122 20.913348 34.460635 -3.5202503 0 36300 -3.5202518 -3.5202518 -0.02259397 -0.033528886 -0.037037304 0.0027842802 -3.5202518 0 36400 -3.5202518 -3.5202518 -0.00012970092 -2.1946347e-05 -0.00049306149 0.00012590507 -3.5202518 0 36500 -3.5202518 -3.5202518 -1.5409096e-06 -3.5200151e-07 -6.2199712e-06 1.9492438e-06 -3.5202518 0 36600 -3.5202518 -3.5202518 7.8823729e-09 1.0293314e-08 4.9612778e-09 8.3925272e-09 -3.5202518 0 36601 -3.5202518 -3.5202518 -1.0360421e-08 -6.6203135e-09 -2.5972339e-08 1.5113886e-09 -3.5202518 0 Loop time of 1.71962 on 1 procs for 371 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52025029982 -3.52025177699 -3.52025177699 Force two-norm initial, final = 0.00372735 2.19769e-12 Force max component initial, final = 0.00253325 1.90928e-12 Final line search alpha, max atom move = 1 1.90928e-12 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092983 | 0.092983 | 0.092983 | 0.0 | 5.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.03 Other | | 0.1856 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 36601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36601 -3.5200554 -3.5200554 13.317775 -15.614851 20.478877 35.089298 -3.5200554 0 36700 -3.520057 -3.520057 0.00096544145 0.00654224 -0.0010736813 -0.0025722343 -3.520057 0 36800 -3.520057 -3.520057 -2.3390098e-07 2.0558566e-06 -4.4475527e-06 1.6899932e-06 -3.520057 0 36900 -3.520057 -3.520057 -4.2550856e-11 1.5179488e-09 5.4521531e-10 -2.1908167e-09 -3.520057 0 36969 -3.520057 -3.520057 1.2096207e-09 2.5242847e-09 2.1212239e-10 8.9245488e-10 -3.520057 0 Loop time of 1.72788 on 1 procs for 368 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52005543808 -3.52005696179 -3.52005696179 Force two-norm initial, final = 0.00375103 2.0605e-13 Force max component initial, final = 0.00257955 1.85583e-13 Final line search alpha, max atom move = 1 1.85583e-13 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086081 | 0.086081 | 0.086081 | 0.0 | 4.98 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.03 Other | | 0.2061 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 36969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36969 -3.5198584 -3.5198584 14.260598 -14.315702 21.096648 36.000849 -3.5198584 0 37000 -3.51986 -3.51986 0.082413063 0.27226877 0.23748466 -0.26251424 -3.51986 0 37049 -3.51986 -3.51986 -1.5707963e-06 -0.00059188541 0.00037376136 0.00021341166 -3.51986 0 Loop time of 0.370874 on 1 procs for 80 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51985844881 -3.51986002505 -3.51986002505 Force two-norm initial, final = 0.00380326 1.82601e-07 Force max component initial, final = 0.00264666 4.35163e-08 Final line search alpha, max atom move = 0.5 2.17581e-08 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32542 | 0.32542 | 0.32542 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075705 | 0.0075705 | 0.0075705 | 0.0 | 2.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Other | | 0.03775 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37049 -3.5196603 -3.5196603 13.58681 -14.565042 19.522972 35.802501 -3.5196603 0 37100 -3.5196619 -3.5196619 0.033110619 -0.054956921 0.17974114 -0.025452361 -3.5196619 0 37200 -3.5196619 -3.5196619 -4.1933671e-05 0.00055457334 -0.00028628063 -0.00039409373 -3.5196619 0 37300 -3.5196619 -3.5196619 -1.3634511e-09 1.0136093e-08 -1.3468538e-08 -7.5790744e-10 -3.5196619 0 37389 -3.5196619 -3.5196619 4.9500392e-10 -8.7221184e-10 2.4563959e-09 -9.9172245e-11 -3.5196619 0 Loop time of 1.56063 on 1 procs for 340 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5196603305 -3.51966192 -3.51966192 Force two-norm initial, final = 0.00375584 2.03745e-13 Force max component initial, final = 0.00263218 1.80596e-13 Final line search alpha, max atom move = 1 1.80596e-13 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044111 | 0.044111 | 0.044111 | 0.0 | 2.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.03 Other | | 0.1517 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37389 -3.519462 -3.519462 13.623825 -14.040493 19.008808 35.903159 -3.519462 0 37400 -3.5194634 -3.5194634 0.99666553 -6.1595915 5.1653855 3.9842026 -3.5194634 0 37499 -3.5194636 -3.5194636 3.3116123e-05 0.00020367755 6.5228853e-05 -0.00016955803 -3.5194636 0 Loop time of 0.495653 on 1 procs for 110 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51946202133 -3.51946359737 -3.51946359737 Force two-norm initial, final = 0.00373791 2.82281e-08 Force max component initial, final = 0.00263968 1.49758e-08 Final line search alpha, max atom move = 0.5 7.48788e-09 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39918 | 0.39918 | 0.39918 | 0.0 | 80.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010333 | 0.010333 | 0.010333 | 0.0 | 2.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Other | | 0.08595 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37499 -3.5192642 -3.5192642 14.383187 -13.102415 18.527222 37.724754 -3.5192642 0 37500 -3.5192644 -3.5192644 -15.853605 -15.638196 -12.853652 -19.068968 -3.5192644 0 37600 -3.5192658 -3.5192658 -0.00026386135 -0.0059248537 -0.0020795391 0.0072128087 -3.5192658 0 37652 -3.5192658 -3.5192658 -3.4468288e-06 -2.8111212e-05 1.4497907e-05 3.2728182e-06 -3.5192658 0 Loop time of 0.716027 on 1 procs for 153 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51926418627 -3.51926579564 -3.51926579564 Force two-norm initial, final = 0.00380752 8.78699e-09 Force max component initial, final = 0.0027737 2.067e-09 Final line search alpha, max atom move = 1 2.067e-09 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59161 | 0.59161 | 0.59161 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030694 | 0.030694 | 0.030694 | 0.0 | 4.29 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Other | | 0.09345 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37652 -3.5190678 -3.5190678 13.534443 -13.0045 17.938192 35.669638 -3.5190678 0 37700 -3.5190693 -3.5190693 -0.084483484 -0.017594454 -0.19414131 -0.041714688 -3.5190693 0 37758 -3.5190693 -3.5190693 -0.0019842681 -0.002849275 -0.0017992261 -0.0013043034 -3.5190693 0 Loop time of 0.472764 on 1 procs for 106 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 = -3.5190677831 -3.51906932911 -3.51906932911 Force two-norm initial, final = 0.00366732 3.22464e-07 Force max component initial, final = 0.0026227 2.09513e-07 Final line search alpha, max atom move = 1 2.09513e-07 Iterations, force evaluations = 106 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40354 | 0.40354 | 0.40354 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095203 | 0.0095203 | 0.0095203 | 0.0 | 2.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Other | | 0.05952 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37758 -3.5188733 -3.5188733 13.413941 -12.497939 17.380716 35.359046 -3.5188733 0 37800 -3.5188748 -3.5188748 -0.86319905 -0.64162039 -0.69052829 -1.2574485 -3.5188748 0 37900 -3.5188748 -3.5188748 -0.00084852511 0.00076237982 0.00033435922 -0.0036423144 -3.5188748 0 37932 -3.5188748 -3.5188748 -5.8571131e-05 -7.7773128e-06 -1.709204e-05 -0.00015084404 -3.5188748 0 Loop time of 0.811562 on 1 procs for 174 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51887329472 -3.51887480973 -3.51887480973 Force two-norm initial, final = 0.00361632 1.47787e-08 Force max component initial, final = 0.00259996 1.10915e-08 Final line search alpha, max atom move = 1 1.10915e-08 Iterations, force evaluations = 174 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67806 | 0.67806 | 0.67806 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.03 Other | | 0.1167 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 37932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37932 -3.5186815 -3.5186815 15.572735 -11.131916 17.333536 40.516584 -3.5186815 0 38000 -3.5186831 -3.5186831 -0.007274832 -0.057707725 -0.018535402 0.054418631 -3.5186831 0 38100 -3.5186831 -3.5186831 -0.00013985641 0.000442153 -0.0003489031 -0.00051281912 -3.5186831 0 38200 -3.5186831 -3.5186831 4.0473188e-07 1.0386021e-07 2.7026101e-07 8.4007443e-07 -3.5186831 0 38300 -3.5186831 -3.5186831 4.6239619e-11 2.1693122e-10 4.5262335e-10 -5.3083571e-10 -3.5186831 0 38314 -3.5186831 -3.5186831 -1.7295951e-09 -2.8140229e-09 -8.8173627e-10 -1.493026e-09 -3.5186831 0 Loop time of 1.74851 on 1 procs for 382 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 = -3.51868149729 -3.51868310206 -3.51868310206 Force two-norm initial, final = 0.00386805 2.51185e-13 Force max component initial, final = 0.0029793 2.06936e-13 Final line search alpha, max atom move = 1 2.06936e-13 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056718 | 0.056718 | 0.056718 | 0.0 | 3.24 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.03 Other | | 0.2157 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 38314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38314 -3.5184934 -3.5184934 13.028324 -11.479962 16.222212 34.342723 -3.5184934 0 38400 -3.5184948 -3.5184948 -0.014773118 -0.0051633411 -0.02103224 -0.018123773 -3.5184948 0 38500 -3.5184948 -3.5184948 -5.2961333e-06 2.0162217e-05 5.334862e-05 -8.9399237e-05 -3.5184948 0 38600 -3.5184948 -3.5184948 1.6484631e-08 1.2047434e-08 2.8669322e-08 8.7371365e-09 -3.5184948 0 38621 -3.5184948 -3.5184948 -4.3869195e-09 1.1303813e-08 -1.7530871e-08 -6.9337006e-09 -3.5184948 0 Loop time of 1.41049 on 1 procs for 307 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 = -3.51849336961 -3.51849479301 -3.51849479301 Force two-norm initial, final = 0.00348188 1.65083e-12 Force max component initial, final = 0.00252543 1.28918e-12 Final line search alpha, max atom move = 1 1.28918e-12 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 2.04 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.03 Other | | 0.1687 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 38621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38621 -3.5183089 -3.5183089 12.781773 -10.986691 15.634816 33.697193 -3.5183089 0 38700 -3.5183102 -3.5183102 -0.14714095 -0.11716884 -0.095845295 -0.22840871 -3.5183102 0 38800 -3.5183102 -3.5183102 -0.0013412613 5.7279384e-05 0.00029626127 -0.0043773244 -3.5183102 0 38900 -3.5183102 -3.5183102 -3.2141524e-07 2.7899113e-05 2.5819321e-05 -5.468268e-05 -3.5183102 0 38976 -3.5183102 -3.5183102 -4.6932842e-09 -1.6481955e-07 4.6053366e-09 1.4613436e-07 -3.5183102 0 Loop time of 1.61004 on 1 procs for 355 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5183088697 -3.51831023684 -3.51831023684 Force two-norm initial, final = 0.0034034 1.16831e-10 Force max component initial, final = 0.00247804 2.344e-11 Final line search alpha, max atom move = 0.5 1.172e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079604 | 0.079604 | 0.079604 | 0.0 | 4.94 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.03 Other | | 0.2053 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 38976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38976 -3.5181287 -3.5181287 13.271273 -10.206063 16.593052 33.42683 -3.5181287 0 39000 -3.51813 -3.51813 1.3603747 0.71289067 2.1130941 1.2551394 -3.51813 0 39085 -3.51813 -3.51813 1.8950681e-05 8.1353797e-05 -7.3764507e-05 4.9262752e-05 -3.51813 0 Loop time of 0.513163 on 1 procs for 109 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51812871685 -3.51813004185 -3.51813004185 Force two-norm initial, final = 0.00338068 3.14163e-08 Force max component initial, final = 0.00245825 7.15664e-09 Final line search alpha, max atom move = 0.5 3.57832e-09 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40533 | 0.40533 | 0.40533 | 0.0 | 78.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 2.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Other | | 0.09703 | | | 18.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 39085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39085 -3.5179533 -3.5179533 12.179335 -10.014562 14.429868 32.1227 -3.5179533 0 39100 -3.5179545 -3.5179545 -3.7244963 -4.4672536 -3.8782772 -2.8279581 -3.5179545 0 39200 -3.5179546 -3.5179546 -0.00042201639 0.0013513969 -0.0016528977 -0.00096454828 -3.5179546 0 39300 -3.5179546 -3.5179546 -9.2719831e-07 2.5359603e-06 -5.0404423e-06 -2.7711289e-07 -3.5179546 0 39400 -3.5179546 -3.5179546 2.8689507e-09 9.2531563e-09 -1.0370164e-08 9.7238603e-09 -3.5179546 0 39434 -3.5179546 -3.5179546 -3.130858e-09 -5.1659771e-09 -3.4034614e-09 -8.2313566e-10 -3.5179546 0 Loop time of 1.60488 on 1 procs for 349 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51795333597 -3.51795457325 -3.51795457325 Force two-norm initial, final = 0.00322295 4.97831e-13 Force max component initial, final = 0.00236242 3.79944e-13 Final line search alpha, max atom move = 1 3.79944e-13 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 81.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 8.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.03 Other | | 0.1635 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 39434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39434 -3.5177831 -3.5177831 11.833105 -9.5382943 13.823537 31.214072 -3.5177831 0 39500 -3.5177842 -3.5177842 -0.15397607 -0.1491956 -0.17932393 -0.13340868 -3.5177842 0 39600 -3.5177842 -3.5177842 -0.00064121664 0.00027071757 0.00016863969 -0.0023630072 -3.5177842 0 39700 -3.5177842 -3.5177842 5.1085556e-05 9.1469231e-05 9.9374549e-05 -3.7587111e-05 -3.5177842 0 39762 -3.5177842 -3.5177842 -2.7338304e-06 5.8184344e-06 1.2287117e-06 -1.5248637e-05 -3.5177842 0 Loop time of 1.48448 on 1 procs for 328 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 = -3.51778307224 -3.5177842383 -3.5177842383 Force two-norm initial, final = 0.00312287 1.21941e-09 Force max component initial, final = 0.00229568 1.12147e-09 Final line search alpha, max atom move = 1 1.12147e-09 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2727 | 1.2727 | 1.2727 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069643 | 0.069643 | 0.069643 | 0.0 | 4.69 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.03 Other | | 0.1416 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 39762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39762 -3.5176184 -3.5176184 12.232722 -8.8833047 14.29432 31.28715 -3.5176184 0 39800 -3.5176195 -3.5176195 -0.29605041 -2.7887124 1.4831121 0.41744903 -3.5176195 0 39900 -3.5176195 -3.5176195 -0.00063342625 -0.0037766082 0.0022343601 -0.00035803067 -3.5176195 0 39978 -3.5176195 -3.5176195 2.3632598e-05 -0.00020288324 8.0824092e-05 0.00019295694 -3.5176195 0 Loop time of 1.01409 on 1 procs for 216 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 = -3.51761835519 -3.51761947442 -3.51761947442 Force two-norm initial, final = 0.00310291 2.21337e-08 Force max component initial, final = 0.00230113 1.49225e-08 Final line search alpha, max atom move = 1 1.49225e-08 Iterations, force evaluations = 216 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84679 | 0.84679 | 0.84679 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 3.30 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.03 Other | | 0.1334 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 39978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39978 -3.5174596 -3.5174596 11.05613 -8.5996165 12.59333 29.174676 -3.5174596 0 40000 -3.5174606 -3.5174606 0.30815239 0.71879739 0.46812147 -0.26246168 -3.5174606 0 40100 -3.5174606 -3.5174606 0.0001159175 2.7502014e-05 6.2564335e-05 0.00025768614 -3.5174606 0 40141 -3.5174606 -3.5174606 1.342817e-06 3.9471911e-06 1.6045863e-06 -1.5233262e-06 -3.5174606 0 Loop time of 0.772271 on 1 procs for 163 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51745959605 -3.51746061155 -3.51746061155 Force two-norm initial, final = 0.00290436 1.22261e-09 Force max component initial, final = 0.00214583 2.90333e-10 Final line search alpha, max atom move = 0.5 1.45166e-10 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62442 | 0.62442 | 0.62442 | 0.0 | 80.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0435 | 0.0435 | 0.0435 | 0.0 | 5.63 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Other | | 0.1041 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40141 -3.517307 -3.517307 10.633849 -8.1395343 11.977125 28.063957 -3.517307 0 40200 -3.5173079 -3.5173079 -0.0070507452 -0.014283297 -0.0022951335 -0.0045738054 -3.5173079 0 40300 -3.5173079 -3.5173079 -5.4957815e-08 1.132643e-07 -1.2950499e-07 -1.4863276e-07 -3.5173079 0 40358 -3.5173079 -3.5173079 -1.1472683e-09 2.417107e-09 -3.1374198e-09 -2.721492e-09 -3.5173079 0 Loop time of 0.953046 on 1 procs for 217 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51730697787 -3.51730791612 -3.51730791612 Force two-norm initial, final = 0.00278772 4.50385e-13 Force max component initial, final = 0.0020642 2.30773e-13 Final line search alpha, max atom move = 1 2.30773e-13 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8366 | 0.8366 | 0.8366 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035911 | 0.035911 | 0.035911 | 0.0 | 3.77 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Other | | 0.08019 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40358 -3.517161 -3.517161 9.4122669 -8.9537084 11.359227 25.831282 -3.517161 0 40400 -3.5171618 -3.5171618 -0.092835847 0.88248826 0.080877284 -1.2418731 -3.5171618 0 40500 -3.5171618 -3.5171618 -0.00095141593 -0.0018293547 0.001261437 -0.0022863301 -3.5171618 0 40516 -3.5171618 -3.5171618 -0.0008727236 -0.000874788 -0.00097618903 -0.00076719378 -3.5171618 0 Loop time of 0.748876 on 1 procs for 158 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51716095722 -3.51716179558 -3.51716179558 Force two-norm initial, final = 0.00262792 1.27909e-07 Force max component initial, final = 0.00190003 7.18054e-08 Final line search alpha, max atom move = 1 7.18054e-08 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63932 | 0.63932 | 0.63932 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028283 | 0.028283 | 0.028283 | 0.0 | 3.78 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Other | | 0.08098 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40516 -3.5170216 -3.5170216 9.7235962 -7.2437053 10.74106 25.673434 -3.5170216 0 40600 -3.5170224 -3.5170224 0.0010025631 4.4475615e-05 0.0047798275 -0.0018166137 -3.5170224 0 40700 -3.5170224 -3.5170224 -5.8444636e-06 -1.7925971e-06 -1.0140946e-05 -5.5998479e-06 -3.5170224 0 40800 -3.5170224 -3.5170224 1.271419e-09 1.8385326e-09 9.6527822e-10 1.0104461e-09 -3.5170224 0 40838 -3.5170224 -3.5170224 7.4341275e-10 1.109046e-09 3.713229e-10 7.4986935e-10 -3.5170224 0 Loop time of 1.4689 on 1 procs for 322 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 = -3.51702164383 -3.5170224273 -3.5170224273 Force two-norm initial, final = 0.00254108 1.16554e-13 Force max component initial, final = 0.00188847 8.15815e-14 Final line search alpha, max atom move = 1 8.15815e-14 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042012 | 0.042012 | 0.042012 | 0.0 | 2.86 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.03 Other | | 0.1544 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40838 -3.5168894 -3.5168894 8.8559018 -7.725774 10.122184 24.171295 -3.5168894 0 40900 -3.5168901 -3.5168901 -0.014997959 -0.035800719 -0.055571212 0.046378053 -3.5168901 0 40964 -3.5168901 -3.5168901 2.0997921e-05 1.3155093e-05 3.6140296e-05 1.3698373e-05 -3.5168901 0 Loop time of 0.576824 on 1 procs for 126 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51688935637 -3.5168900574 -3.5168900574 Force two-norm initial, final = 0.00241229 8.0688e-09 Force max component initial, final = 0.00177802 2.65851e-09 Final line search alpha, max atom move = 0.5 1.32925e-09 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48125 | 0.48125 | 0.48125 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039785 | 0.039785 | 0.039785 | 0.0 | 6.90 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Other | | 0.05558 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 40964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40964 -3.5167643 -3.5167643 10.295033 -4.187907 9.8488951 25.224112 -3.5167643 0 41000 -3.5167649 -3.5167649 -0.11951048 0.096652007 -0.17703799 -0.27814544 -3.5167649 0 41100 -3.5167649 -3.5167649 0.00071436081 -0.0016485523 0.0021387192 0.0016529155 -3.5167649 0 41106 -3.5167649 -3.5167649 0.00036318446 0.00043059627 0.00051625738 0.00014269973 -3.5167649 0 Loop time of 0.652832 on 1 procs for 142 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51676426729 -3.5167649417 -3.5167649417 Force two-norm initial, final = 0.00238518 8.51121e-08 Force max component initial, final = 0.00185551 3.79774e-08 Final line search alpha, max atom move = 0.5 1.89887e-08 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57379 | 0.57379 | 0.57379 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 2.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Other | | 0.06551 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41106 -3.5166469 -3.5166469 8.2264722 -5.9351934 8.8770086 21.737601 -3.5166469 0 41200 -3.5166475 -3.5166475 0.00011738398 0.00058502127 -0.00030194319 6.9073859e-05 -3.5166475 0 41300 -3.5166475 -3.5166475 4.5721065e-06 7.7876891e-07 9.3041485e-06 3.6334021e-06 -3.5166475 0 41304 -3.5166475 -3.5166475 -1.3620405e-06 -1.1380944e-06 7.8971389e-07 -3.7377411e-06 -3.5166475 0 Loop time of 0.92833 on 1 procs for 198 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51664691406 -3.5166474747 -3.5166474747 Force two-norm initial, final = 0.00214262 3.01508e-10 Force max component initial, final = 0.00159909 2.74959e-10 Final line search alpha, max atom move = 1 2.74959e-10 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78907 | 0.78907 | 0.78907 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 3.33 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.03 Other | | 0.108 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41304 -3.516537 -3.516537 7.7050389 -5.5038423 8.2570792 20.36188 -3.516537 0 41400 -3.5165375 -3.5165375 0.0013351274 -0.000166419 0.0021343341 0.002037467 -3.5165375 0 41500 -3.5165375 -3.5165375 4.3713937e-07 1.4170399e-07 -2.0169213e-07 1.3714062e-06 -3.5165375 0 41567 -3.5165375 -3.5165375 1.653295e-11 2.3867776e-09 -3.5981383e-10 -1.9773649e-09 -3.5165375 0 Loop time of 1.20406 on 1 procs for 263 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5165369912 -3.51653748277 -3.51653748277 Force two-norm initial, final = 0.00200449 3.16139e-13 Force max component initial, final = 0.00149792 1.75588e-13 Final line search alpha, max atom move = 1 1.75588e-13 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95722 | 0.95722 | 0.95722 | 0.0 | 79.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074432 | 0.074432 | 0.074432 | 0.0 | 6.18 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.03 Other | | 0.172 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41567 -3.5164347 -3.5164347 6.3973253 -7.2355122 7.5948529 18.832635 -3.5164347 0 41600 -3.5164352 -3.5164352 -0.051159933 0.18287576 -0.22888981 -0.10746575 -3.5164352 0 41700 -3.5164352 -3.5164352 -6.584615e-06 7.1189553e-06 -7.0103707e-06 -1.986243e-05 -3.5164352 0 41800 -3.5164352 -3.5164352 -1.0207247e-08 9.7640145e-09 -3.6179977e-08 -4.2057788e-09 -3.5164352 0 41855 -3.5164352 -3.5164352 -2.6907073e-10 9.5510162e-11 6.6535202e-10 -1.5680744e-09 -3.5164352 0 Loop time of 1.30628 on 1 procs for 288 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 = -3.51643473131 -3.51643515288 -3.51643515288 Force two-norm initial, final = 0.00189089 1.69456e-13 Force max component initial, final = 0.00138545 1.15357e-13 Final line search alpha, max atom move = 1 1.15357e-13 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 2.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.03 Other | | 0.1666 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 41855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41855 -3.5163404 -3.5163404 6.6238501 -4.67116 7.0200993 17.522611 -3.5163404 0 41900 -3.5163408 -3.5163408 -0.20220624 -0.19664063 -0.2656228 -0.14435528 -3.5163408 0 42000 -3.5163408 -3.5163408 -4.0076018e-05 -5.9178858e-05 -6.0403145e-05 -6.4605119e-07 -3.5163408 0 42020 -3.5163408 -3.5163408 -2.293317e-05 -2.0521351e-06 2.1747076e-05 -8.8494451e-05 -3.5163408 0 Loop time of 0.752676 on 1 procs for 165 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51634042139 -3.51634079138 -3.51634079138 Force two-norm initial, final = 0.00172149 1.27808e-08 Force max component initial, final = 0.0012891 6.51034e-09 Final line search alpha, max atom move = 0.5 3.25517e-09 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66099 | 0.66099 | 0.66099 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 2.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Other | | 0.07586 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42020 -3.5162542 -3.5162542 6.0660802 -4.2613756 6.4003295 16.059287 -3.5162542 0 42100 -3.5162545 -3.5162545 -0.00070023982 0.0014435089 -0.0046308936 0.0010866652 -3.5162545 0 42200 -3.5162545 -3.5162545 4.3403915e-05 9.6702449e-06 4.5777434e-05 7.4764068e-05 -3.5162545 0 42300 -3.5162545 -3.5162545 7.404726e-07 6.0281374e-07 4.6295943e-07 1.1556446e-06 -3.5162545 0 42370 -3.5162545 -3.5162545 -7.9672178e-10 -5.7775616e-09 7.3552705e-09 -3.9678742e-09 -3.5162545 0 Loop time of 1.61876 on 1 procs for 350 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51625421794 -3.51625452328 -3.51625452328 Force two-norm initial, final = 0.00157656 9.97351e-13 Force max component initial, final = 0.00118147 5.4113e-13 Final line search alpha, max atom move = 1 5.4113e-13 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052665 | 0.052665 | 0.052665 | 0.0 | 3.25 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.03 Other | | 0.2293 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42370 -3.516176 -3.516176 5.5074961 -3.8435637 5.7841978 14.581854 -3.516176 0 42400 -3.5161762 -3.5161762 -0.39036542 -0.32622509 -0.28377112 -0.56110004 -3.5161762 0 42455 -3.5161762 -3.5161762 0.0026799708 0.0030314149 0.0030927607 0.001915737 -3.5161762 0 Loop time of 0.369489 on 1 procs for 85 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51617596336 -3.51617621499 -3.51617621499 Force two-norm initial, final = 0.00143033 3.73114e-07 Force max component initial, final = 0.0010728 2.27539e-07 Final line search alpha, max atom move = 1 2.27539e-07 Iterations, force evaluations = 85 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32357 | 0.32357 | 0.32357 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075266 | 0.0075266 | 0.0075266 | 0.0 | 2.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Other | | 0.03825 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42455 -3.5161058 -3.5161058 4.9448397 -3.425533 5.1722132 13.087839 -3.5161058 0 42500 -3.516106 -3.516106 -0.018642916 0.035173516 -0.027889546 -0.063212718 -3.516106 0 42571 -3.516106 -3.516106 4.8559254e-06 -1.251517e-05 8.8078104e-05 -6.0995158e-05 -3.516106 0 Loop time of 0.551677 on 1 procs for 116 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51610575038 -3.51610595298 -3.51610595298 Force two-norm initial, final = 0.00128275 9.08161e-09 Force max component initial, final = 0.000962895 6.48014e-09 Final line search alpha, max atom move = 1 6.48014e-09 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4466 | 0.4466 | 0.4466 | 0.0 | 80.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036519 | 0.036519 | 0.036519 | 0.0 | 6.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Other | | 0.06836 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109322 ave 109322 max 109322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109322 Ave neighs/atom = 942.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42571 -3.5160437 -3.5160437 4.371019 -3.0161222 4.5551802 11.573999 -3.5160437 0 42600 -3.5160438 -3.5160438 0.72947015 0.59273173 0.28774661 1.3079321 -3.5160438 0 42700 -3.5160438 -3.5160438 -4.64524e-05 -6.2653765e-05 -7.5453941e-05 -1.2494935e-06 -3.5160438 0 42800 -3.5160438 -3.5160438 8.0025473e-08 2.2474292e-07 1.6087729e-07 -1.4554379e-07 -3.5160438 0 42847 -3.5160438 -3.5160438 -1.2513145e-08 -2.1423422e-08 -8.5682736e-09 -7.5477385e-09 -3.5160438 0 Loop time of 1.23855 on 1 procs for 276 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51604365354 -3.51604381198 -3.51604381198 Force two-norm initial, final = 0.00113372 1.80927e-12 Force max component initial, final = 0.000851531 1.57621e-12 Final line search alpha, max atom move = 1 1.57621e-12 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0106 | 1.0106 | 1.0106 | 0.0 | 81.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059838 | 0.059838 | 0.059838 | 0.0 | 4.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.03 Other | | 0.1676 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 42847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42847 -3.5159897 -3.5159897 3.7949252 -2.6059352 3.9421057 10.048605 -3.5159897 0 42900 -3.5159899 -3.5159899 -0.0093151794 -0.0089508461 -0.010341371 -0.008653321 -3.5159899 0 43000 -3.5159899 -3.5159899 3.5054444e-05 6.4447975e-05 0.00011010788 -6.9392517e-05 -3.5159899 0 43100 -3.5159899 -3.5159899 -3.4736224e-06 -3.0622024e-06 -4.157964e-06 -3.200701e-06 -3.5159899 0 43200 -3.5159899 -3.5159899 -4.1827476e-08 -1.0691085e-08 -2.8483794e-07 1.700466e-07 -3.5159899 0 43273 -3.5159899 -3.5159899 4.9490534e-09 -1.051089e-08 4.5349578e-09 2.0823092e-08 -3.5159899 0 Loop time of 1.93085 on 1 procs for 426 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5159897365 -3.51598985591 -3.51598985591 Force two-norm initial, final = 0.000983732 1.81204e-12 Force max component initial, final = 0.000739313 1.53203e-12 Final line search alpha, max atom move = 1 1.53203e-12 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6574 | 1.6574 | 1.6574 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080041 | 0.080041 | 0.080041 | 0.0 | 4.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.03 Other | | 0.1927 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 43273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43273 -3.5159441 -3.5159441 4.7621504 -2.0937802 4.1090638 12.271168 -3.5159441 0 43300 -3.5159442 -3.5159442 -0.07270925 -0.16339863 0.071604818 -0.12633394 -3.5159442 0 43400 -3.5159442 -3.5159442 -0.0025508488 -0.0050631905 -0.0012250687 -0.0013642873 -3.5159442 0 43500 -3.5159442 -3.5159442 -1.5933708e-05 -2.801954e-05 3.443258e-06 -2.3224842e-05 -3.5159442 0 43600 -3.5159442 -3.5159442 1.5388671e-08 8.0796462e-08 -2.1889652e-07 1.8426607e-07 -3.5159442 0 43651 -3.5159442 -3.5159442 -2.5090195e-08 -3.3370881e-08 -2.3178738e-08 -1.8720967e-08 -3.5159442 0 Loop time of 1.70632 on 1 procs for 378 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 = -3.515944084 -3.51594419399 -3.51594419399 Force two-norm initial, final = 0.00107095 3.31763e-12 Force max component initial, final = 0.000902845 2.45529e-12 Final line search alpha, max atom move = 1 2.45529e-12 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4047 | 1.4047 | 1.4047 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095685 | 0.095685 | 0.095685 | 0.0 | 5.61 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.03 Other | | 0.2053 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 43651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43651 -3.5159068 -3.5159068 3.4009516 -1.7354861 3.1054 8.832941 -3.5159068 0 43700 -3.5159069 -3.5159069 0.0041828911 -0.02202034 -0.01853845 0.053107463 -3.5159069 0 43800 -3.5159069 -3.5159069 -1.875825e-06 3.0797242e-06 -4.2457158e-06 -4.4614832e-06 -3.5159069 0 43900 -3.5159069 -3.5159069 -3.025746e-07 -5.1388203e-07 -4.2513802e-07 3.129624e-08 -3.5159069 0 43924 -3.5159069 -3.5159069 -1.5421014e-07 -2.2792878e-08 -8.7787983e-08 -3.5204957e-07 -3.5159069 0 Loop time of 1.27353 on 1 procs for 273 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 = -3.51590683809 -3.5159069047 -3.5159069047 Force two-norm initial, final = 0.000803438 2.87785e-11 Force max component initial, final = 0.000649888 2.59022e-11 Final line search alpha, max atom move = 1 2.59022e-11 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060004 | 0.060004 | 0.060004 | 0.0 | 4.71 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.03 Other | | 0.1435 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 43924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43924 -3.5158779 -3.5158779 2.0403519 -1.3824441 2.1052557 5.398244 -3.5158779 0 44000 -3.5158779 -3.5158779 0.00047117624 0.0012523731 0.00043985657 -0.00027870095 -3.5158779 0 44100 -3.5158779 -3.5158779 4.1166747e-07 -1.3028077e-06 1.5094313e-06 1.0283788e-06 -3.5158779 0 44163 -3.5158779 -3.5158779 -4.8251891e-09 -1.1710542e-09 -3.9257476e-10 -1.2911938e-08 -3.5158779 0 Loop time of 1.09147 on 1 procs for 239 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51587789619 -3.51587793077 -3.51587793077 Force two-norm initial, final = 0.000528121 1.01598e-12 Force max component initial, final = 0.000397182 9.5001e-13 Final line search alpha, max atom move = 1 9.5001e-13 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95416 | 0.95416 | 0.95416 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022519 | 0.022519 | 0.022519 | 0.0 | 2.06 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Other | | 0.1144 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 44163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44163 -3.5158574 -3.5158574 0.67451881 -2.4382395 1.1039544 3.3578415 -3.5158574 0 44200 -3.5158574 -3.5158574 -0.025075197 -0.098102487 -0.030601134 0.05347803 -3.5158574 0 44300 -3.5158574 -3.5158574 0.0001974379 0.00035425352 0.00011476181 0.00012329838 -3.5158574 0 44393 -3.5158574 -3.5158574 -5.1072077e-06 -7.8581464e-06 -1.627767e-05 8.8141931e-06 -3.5158574 0 Loop time of 1.04609 on 1 procs for 230 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 = -3.51585742464 -3.51585744026 -3.51585744026 Force two-norm initial, final = 0.00037577 1.51895e-09 Force max component initial, final = 0.000247058 1.19766e-09 Final line search alpha, max atom move = 1 1.19766e-09 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88033 | 0.88033 | 0.88033 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042459 | 0.042459 | 0.042459 | 0.0 | 4.06 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.03 Other | | 0.1229 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 44393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44393 -3.5158454 -3.5158454 0.85774771 -0.58530555 0.88425518 2.2742935 -3.5158454 0 44400 -3.5158454 -3.5158454 0.015576418 0.49917977 0.49297644 -0.94542695 -3.5158454 0 44500 -3.5158454 -3.5158454 -0.00034430267 -0.00057503033 -0.00073993657 0.00028205888 -3.5158454 0 44600 -3.5158454 -3.5158454 -1.8750307e-06 -6.7603101e-07 -4.9141145e-07 -4.4576496e-06 -3.5158454 0 44700 -3.5158454 -3.5158454 9.3707835e-09 2.1234309e-09 1.1497561e-08 1.4491359e-08 -3.5158454 0 44751 -3.5158454 -3.5158454 -4.6560149e-10 -2.1159108e-10 -2.9488132e-10 -8.9033207e-10 -3.5158454 0 Loop time of 1.57786 on 1 procs for 358 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584537556 -3.51584538173 -3.51584538173 Force two-norm initial, final = 0.000222736 1.03076e-13 Force max component initial, final = 0.000167335 6.55077e-14 Final line search alpha, max atom move = 1 6.55077e-14 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3256 | 1.3256 | 1.3256 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 6.61 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.03 Other | | 0.1474 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 44751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44751 -3.5158417 -3.5158417 0.26802364 -0.18345771 0.27652858 0.71100005 -3.5158417 0 44800 -3.5158417 -3.5158417 0.033938057 0.043518776 0.041106753 0.01718864 -3.5158417 0 44900 -3.5158417 -3.5158417 -9.7099874e-06 -6.9045111e-05 -4.980513e-05 8.972028e-05 -3.5158417 0 45000 -3.5158417 -3.5158417 -1.8484596e-06 -1.1391824e-06 -1.448263e-06 -2.9579334e-06 -3.5158417 0 45002 -3.5158417 -3.5158417 3.8662976e-06 1.3146398e-07 1.8466541e-06 9.6207747e-06 -3.5158417 0 Loop time of 1.13084 on 1 procs for 251 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584169686 -3.51584169748 -3.51584169748 Force two-norm initial, final = 6.992e-05 7.3516e-10 Force max component initial, final = 5.23132e-05 7.07867e-10 Final line search alpha, max atom move = 1 7.07867e-10 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97842 | 0.97842 | 0.97842 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042536 | 0.042536 | 0.042536 | 0.0 | 3.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.03 Other | | 0.1094 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45002 -3.5158464 -3.5158464 -0.32163324 0.21797155 -0.33072312 -0.85214815 -3.5158464 0 45100 -3.5158464 -3.5158464 0.00028322848 0.00034321056 0.00026301824 0.00024345664 -3.5158464 0 45115 -3.5158464 -3.5158464 -5.5598512e-05 -3.6377129e-05 -7.9440362e-05 -5.0978044e-05 -3.5158464 0 Loop time of 0.52913 on 1 procs for 113 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584639024 -3.51584639109 -3.51584639109 Force two-norm initial, final = 8.29051e-05 8.96225e-09 Force max component initial, final = 6.26985e-05 5.84498e-09 Final line search alpha, max atom move = 1 5.84498e-09 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40763 | 0.40763 | 0.40763 | 0.0 | 77.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 7.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Other | | 0.0841 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45115 -3.5158595 -3.5158595 -0.91063742 0.61922097 -0.93767865 -2.4134546 -3.5158595 0 45200 -3.5158595 -3.5158595 -5.5360073e-06 -0.0014698069 0.00027137051 0.0011818283 -3.5158595 0 45281 -3.5158595 -3.5158595 -1.7418284e-05 -5.7578778e-05 -2.4163493e-05 2.948742e-05 -3.5158595 0 Loop time of 0.771356 on 1 procs for 166 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51585945166 -3.51585945851 -3.51585945851 Force two-norm initial, final = 0.000235522 7.12397e-09 Force max component initial, final = 0.000177575 4.23645e-09 Final line search alpha, max atom move = 1 4.23645e-09 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67776 | 0.67776 | 0.67776 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 2.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Other | | 0.07763 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45281 -3.515881 -3.515881 -0.72683013 2.4697644 -1.1563452 -3.4939095 -3.515881 0 45300 -3.515881 -3.515881 -0.016930322 -0.42805374 -0.1293195 0.50658227 -3.515881 0 45386 -3.515881 -3.515881 -0.00047108347 -0.00043543096 -0.00034747748 -0.00063034197 -3.515881 0 Loop time of 0.479537 on 1 procs for 105 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51588097143 -3.51588098809 -3.51588098809 Force two-norm initial, final = 0.000387547 7.31601e-08 Force max component initial, final = 0.00025707 4.63786e-08 Final line search alpha, max atom move = 1 4.63786e-08 Iterations, force evaluations = 105 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42597 | 0.42597 | 0.42597 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 4.89 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Other | | 0.02996 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45386 -3.5159109 -3.5159109 -2.0897315 1.4132076 -2.1545839 -5.5278182 -3.5159109 0 45400 -3.515911 -3.515911 -0.022382929 -0.055179417 -0.023340515 0.011371145 -3.515911 0 45500 -3.515911 -3.515911 -2.3654413e-05 -5.4696121e-05 -0.00016431495 0.00014804783 -3.515911 0 45600 -3.515911 -3.515911 -4.7981243e-06 -5.1557254e-06 -3.2067678e-06 -6.0318796e-06 -3.515911 0 45647 -3.515911 -3.515911 2.5783021e-07 1.9543948e-07 2.2394944e-07 3.5410171e-07 -3.515911 0 Loop time of 1.17749 on 1 procs for 261 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 = -3.51591093216 -3.51591096825 -3.51591096825 Force two-norm initial, final = 0.000539922 3.94538e-11 Force max component initial, final = 0.000406718 2.60536e-11 Final line search alpha, max atom move = 1 2.60536e-11 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 2.05 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.03 Other | | 0.1003 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45647 -3.5159492 -3.5159492 -2.6720242 1.8161086 -2.7605054 -7.0716759 -3.5159492 0 45700 -3.5159493 -3.5159493 0.0045728727 0.012260018 -0.013555507 0.015014107 -3.5159493 0 45800 -3.5159493 -3.5159493 -6.848301e-05 -0.00013866552 4.5041914e-05 -0.00011182542 -3.5159493 0 45900 -3.5159493 -3.5159493 4.4984748e-07 6.7926947e-07 1.1111733e-07 5.5915564e-07 -3.5159493 0 45942 -3.5159493 -3.5159493 -6.6558244e-09 -3.0897999e-09 -7.0995166e-09 -9.7781568e-09 -3.5159493 0 Loop time of 1.33038 on 1 procs for 295 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 = -3.5159492015 -3.51594926068 -3.51594926068 Force two-norm initial, final = 0.000691113 9.79636e-13 Force max component initial, final = 0.000520306 7.1944e-13 Final line search alpha, max atom move = 1 7.1944e-13 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 80.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 8.22 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.03 Other | | 0.1543 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 45942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45942 -3.5159957 -3.5159957 -3.2514048 2.2195086 -3.3668049 -8.6069181 -3.5159957 0 46000 -3.5159958 -3.5159958 0.00065715372 0.0066572582 -0.0017750201 -0.002910777 -3.5159958 0 46100 -3.5159958 -3.5159958 -7.7122944e-05 -4.5505608e-05 -0.00015955856 -2.6304663e-05 -3.5159958 0 46200 -3.5159958 -3.5159958 3.2039791e-06 3.8022404e-06 2.1187724e-06 3.6909244e-06 -3.5159958 0 46300 -3.5159958 -3.5159958 7.830905e-10 2.3125696e-10 3.0305884e-09 -9.125739e-10 -3.5159958 0 46362 -3.5159958 -3.5159958 6.3349267e-10 1.6291258e-09 3.3229e-10 -6.0937777e-11 -3.5159958 0 Loop time of 1.89721 on 1 procs for 420 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51599574149 -3.51599582927 -3.51599582927 Force two-norm initial, final = 0.000841594 1.35686e-13 Force max component initial, final = 0.000633259 1.19862e-13 Final line search alpha, max atom move = 1 1.19862e-13 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5524 | 1.5524 | 1.5524 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 5.66 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.025232 | 0.025232 | 0.025232 | 0.0 | 1.33 Other | | 0.2121 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46362 -3.5160505 -3.5160505 -3.826683 2.6241158 -3.9732142 -10.13095 -3.5160505 0 46400 -3.5160506 -3.5160506 -0.026280112 -0.03046689 -0.070697431 0.022323984 -3.5160506 0 46500 -3.5160506 -3.5160506 -2.2180295e-05 -5.9199236e-06 -3.0727025e-05 -2.9893937e-05 -3.5160506 0 46548 -3.5160506 -3.5160506 -2.1469468e-08 1.4490517e-08 -4.8569358e-08 -3.0329561e-08 -3.5160506 0 Loop time of 0.822682 on 1 procs for 186 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 = -3.51605050726 -3.51605062904 -3.51605062904 Force two-norm initial, final = 0.000991167 7.10719e-12 Force max component initial, final = 0.000745383 3.57345e-12 Final line search alpha, max atom move = 1 3.57345e-12 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73143 | 0.73143 | 0.73143 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 2.07 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Other | | 0.07393 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46548 -3.5161134 -3.5161134 -4.3971072 3.030203 -4.5797986 -11.641726 -3.5161134 0 46600 -3.5161136 -3.5161136 -0.043250072 -0.022016192 -0.050609554 -0.057124471 -3.5161136 0 46687 -3.5161136 -3.5161136 7.1450475e-06 2.7657609e-05 -1.2988451e-05 6.7659848e-06 -3.5161136 0 Loop time of 0.622633 on 1 procs for 139 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51611344452 -3.51611360553 -3.51611360553 Force two-norm initial, final = 0.00113967 5.03689e-09 Force max component initial, final = 0.000856529 2.03485e-09 Final line search alpha, max atom move = 0.5 1.01742e-09 Iterations, force evaluations = 139 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51442 | 0.51442 | 0.51442 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032599 | 0.032599 | 0.032599 | 0.0 | 5.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Other | | 0.0754 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46687 -3.5161845 -3.5161845 -4.9618786 3.438072 -5.1866182 -13.13709 -3.5161845 0 46700 -3.5161847 -3.5161847 0.31547934 -0.62280661 -0.96395496 2.5331996 -3.5161847 0 46762 -3.5161847 -3.5161847 -0.0003642672 -0.00069852539 -5.0298244e-05 -0.00034397796 -3.5161847 0 Loop time of 0.334329 on 1 procs for 75 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51618448891 -3.51618469418 -3.51618469418 Force two-norm initial, final = 0.00128693 1.20984e-07 Force max component initial, final = 0.000966537 5.13918e-08 Final line search alpha, max atom move = 0.5 2.56959e-08 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26829 | 0.26829 | 0.26829 | 0.0 | 80.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067534 | 0.0067534 | 0.0067534 | 0.0 | 2.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Other | | 0.05915 | | | 17.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 46762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46762 -3.5162636 -3.5162636 -5.5205513 3.8472223 -5.7937193 -14.615157 -3.5162636 0 46800 -3.5162638 -3.5162638 -0.15004675 -0.018938024 -0.011329651 -0.41987256 -3.5162638 0 46900 -3.5162638 -3.5162638 -0.00015211081 -0.00022429546 -0.00013056063 -0.00010147633 -3.5162638 0 47000 -3.5162638 -3.5162638 4.7996538e-07 5.5671583e-07 4.2536363e-07 4.5781669e-07 -3.5162638 0 47087 -3.5162638 -3.5162638 -2.9192442e-09 -3.338858e-09 -5.7059449e-09 2.8707041e-10 -3.5162638 0 Loop time of 1.48836 on 1 procs for 325 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.5162635653 -3.51626381955 -3.51626381955 Force two-norm initial, final = 0.00143277 5.37114e-13 Force max component initial, final = 0.00107527 4.19793e-13 Final line search alpha, max atom move = 1 4.19793e-13 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046354 | 0.046354 | 0.046354 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.03 Other | | 0.2009 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47087 -3.5163506 -3.5163506 -6.8457482 2.5880401 -6.5743325 -16.550952 -3.5163506 0 47100 -3.5163509 -3.5163509 0.16423709 0.27567135 0.084669098 0.13237082 -3.5163509 0 47200 -3.5163509 -3.5163509 0.00068997884 0.00073290856 0.0010836666 0.0002533613 -3.5163509 0 47300 -3.5163509 -3.5163509 3.5309933e-07 1.3369263e-06 3.2922753e-06 -3.5699037e-06 -3.5163509 0 47400 -3.5163509 -3.5163509 -4.3506405e-09 2.3784632e-10 -1.8307326e-09 -1.1459035e-08 -3.5163509 0 Loop time of 1.4666 on 1 procs for 313 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51635060367 -3.51635092083 -3.51635092083 Force two-norm initial, final = 0.00159165 8.72852e-13 Force max component initial, final = 0.00121767 8.43053e-13 Final line search alpha, max atom move = 1 8.43053e-13 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063774 | 0.063774 | 0.063774 | 0.0 | 4.35 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.03 Other | | 0.1948 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47400 -3.5164459 -3.5164459 -7.3988168 3.7917165 -7.4036961 -18.584471 -3.5164459 0 47500 -3.5164463 -3.5164463 -0.0017428201 -0.0040872709 0.0023032503 -0.0034444396 -3.5164463 0 47539 -3.5164463 -3.5164463 0.00059184458 0.0001271217 0.00073530264 0.0009131094 -3.5164463 0 Loop time of 0.668052 on 1 procs for 139 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51644586884 -3.51644625076 -3.51644625076 Force two-norm initial, final = 0.00178234 8.80383e-08 Force max component initial, final = 0.00136725 6.71772e-08 Final line search alpha, max atom move = 1 6.71772e-08 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50698 | 0.50698 | 0.50698 | 0.0 | 75.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02886 | 0.02886 | 0.02886 | 0.0 | 4.32 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Other | | 0.132 | | | 19.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47539 -3.5165491 -3.5165491 -6.3910144 7.2188605 -7.5797765 -18.812127 -3.5165491 0 47600 -3.5165496 -3.5165496 0.011433603 0.018265665 0.015638207 0.00039693801 -3.5165496 0 47688 -3.5165496 -3.5165496 1.0338942e-05 3.322607e-05 4.773376e-05 -4.9943004e-05 -3.5165496 0 Loop time of 0.674062 on 1 procs for 149 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51654914192 -3.51654956606 -3.51654956606 Force two-norm initial, final = 0.00188756 6.63977e-09 Force max component initial, final = 0.00138397 3.67423e-09 Final line search alpha, max atom move = 1 3.67423e-09 Iterations, force evaluations = 149 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5801 | 0.5801 | 0.5801 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014023 | 0.014023 | 0.014023 | 0.0 | 2.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Other | | 0.0797 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47688 -3.51666 -3.51666 -7.6890973 5.4815756 -8.2313197 -20.317548 -3.51666 0 47700 -3.5166605 -3.5166605 -2.8560359 -1.4647775 0.2894537 -7.392784 -3.5166605 0 47800 -3.5166605 -3.5166605 -8.9137853e-05 -0.00023616997 5.1833204e-05 -8.3076796e-05 -3.5166605 0 47900 -3.5166605 -3.5166605 -7.0640477e-08 1.0858356e-07 -3.1936744e-07 -1.1375539e-09 -3.5166605 0 47977 -3.5166605 -3.5166605 -6.3001628e-11 -7.5998997e-10 4.9618745e-10 7.4797632e-11 -3.5166605 0 Loop time of 1.28333 on 1 procs for 289 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 = -3.51666001992 -3.51666051378 -3.51666051378 Force two-norm initial, final = 0.00199876 1.07314e-13 Force max component initial, final = 0.00149469 5.59083e-14 Final line search alpha, max atom move = 1 5.59083e-14 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 80.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079737 | 0.079737 | 0.079737 | 0.0 | 6.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.03 Other | | 0.1719 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109250 Ave neighs/atom = 941.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 47977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47977 -3.5167784 -3.5167784 -8.2003912 5.9059073 -8.8392585 -21.667823 -3.5167784 0 48000 -3.5167789 -3.5167789 0.90754697 2.0189296 -0.034108506 0.73781985 -3.5167789 0 48100 -3.5167789 -3.5167789 0.0014159328 -0.0030322695 0.0075781641 -0.00029809604 -3.5167789 0 48200 -3.5167789 -3.5167789 0.00017263715 -0.00031844836 0.00027459703 0.00056176277 -3.5167789 0 48300 -3.5167789 -3.5167789 1.4525242e-05 1.5437196e-05 4.737667e-06 2.3400865e-05 -3.5167789 0 48333 -3.5167789 -3.5167789 3.4710873e-09 1.1808911e-08 -2.9915274e-09 1.5958784e-09 -3.5167789 0 Loop time of 1.62143 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51677836217 -3.51677893556 -3.51677893556 Force two-norm initial, final = 0.0021343 7.82509e-11 Force max component initial, final = 0.001594 1.52725e-11 Final line search alpha, max atom move = 0.5 7.63623e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 81.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085631 | 0.085631 | 0.085631 | 0.0 | 5.28 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.03 Other | | 0.2102 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 48333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48333 -3.5169044 -3.5169044 -9.4841641 5.2384095 -9.6247271 -24.066175 -3.5169044 0 48400 -3.5169051 -3.5169051 0.0014250775 0.0020008461 0.0011698725 0.001104514 -3.5169051 0 48500 -3.5169051 -3.5169051 9.1943225e-06 4.0110703e-06 -1.7172438e-06 2.5289141e-05 -3.5169051 0 48600 -3.5169051 -3.5169051 4.6231007e-11 1.2172305e-09 1.5810772e-10 -1.2366452e-09 -3.5169051 0 48608 -3.5169051 -3.5169051 3.580208e-10 4.5516987e-10 3.8172893e-10 2.3716361e-10 -3.5169051 0 Loop time of 1.29546 on 1 procs for 275 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51690439546 -3.51690505048 -3.51690505048 Force two-norm initial, final = 0.00231643 7.77547e-14 Force max component initial, final = 0.00177039 3.34826e-14 Final line search alpha, max atom move = 1 3.34826e-14 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046262 | 0.046262 | 0.046262 | 0.0 | 3.57 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.03 Other | | 0.1846 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 48608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48608 -3.5170377 -3.5170377 -8.8104084 7.6787685 -10.060616 -24.049378 -3.5170377 0 48700 -3.5170384 -3.5170384 -0.00031987911 2.9580656e-06 0.0014243632 -0.0023869586 -3.5170384 0 48800 -3.5170384 -3.5170384 -4.3651935e-07 -3.4338201e-07 -4.9763022e-07 -4.6854583e-07 -3.5170384 0 48863 -3.5170384 -3.5170384 1.4368634e-09 2.0810934e-09 3.4663775e-09 -1.2368808e-09 -3.5170384 0 Loop time of 1.0936 on 1 procs for 255 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51703765362 -3.51703835548 -3.51703835548 Force two-norm initial, final = 0.00239857 3.22292e-13 Force max component initial, final = 0.0017691 2.54986e-13 Final line search alpha, max atom move = 1 2.54986e-13 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88231 | 0.88231 | 0.88231 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051009 | 0.051009 | 0.051009 | 0.0 | 4.66 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.03 Other | | 0.1599 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109266 ave 109266 max 109266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109266 Ave neighs/atom = 941.948 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 48863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48863 -3.5171778 -3.5171778 -9.6669887 7.1884323 -10.666618 -25.52278 -3.5171778 0 48900 -3.5171786 -3.5171786 0.44936029 2.0538724 1.0877353 -1.7935268 -3.5171786 0 49000 -3.5171786 -3.5171786 2.7918229e-05 7.3749397e-05 7.6825279e-05 -6.681999e-05 -3.5171786 0 49100 -3.5171786 -3.5171786 4.4395766e-09 5.4088689e-09 -5.0956062e-09 1.3005467e-08 -3.5171786 0 49132 -3.5171786 -3.5171786 4.3208254e-10 5.7594188e-10 6.2782767e-10 9.2478065e-11 -3.5171786 0 Loop time of 1.1883 on 1 procs for 269 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51717784148 -3.51717862509 -3.51717862509 Force two-norm initial, final = 0.00252444 1.02113e-13 Force max component initial, final = 0.00187744 4.61817e-14 Final line search alpha, max atom move = 1 4.61817e-14 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038912 | 0.038912 | 0.038912 | 0.0 | 3.27 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.03 Other | | 0.1466 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 49132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49132 -3.5173248 -3.5173248 -9.3469271 8.8889414 -11.272064 -25.657658 -3.5173248 0 49200 -3.5173257 -3.5173257 0.079839247 0.10900236 0.059780708 0.07073467 -3.5173257 0 49300 -3.5173257 -3.5173257 0.001168396 0.0018500717 0.00066566923 0.0009894471 -3.5173257 0 49400 -3.5173257 -3.5173257 1.0950507e-05 1.6374963e-05 6.8183635e-06 9.6581942e-06 -3.5173257 0 49500 -3.5173257 -3.5173257 3.7083865e-10 -4.8009044e-10 -3.2276823e-10 1.9153746e-09 -3.5173257 0 49527 -3.5173257 -3.5173257 5.805588e-10 2.8568701e-10 5.4545359e-10 9.1053581e-10 -3.5173257 0 Loop time of 1.79766 on 1 procs for 395 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 = -3.51732483699 -3.51732567478 -3.51732567478 Force two-norm initial, final = 0.00260873 1.25702e-13 Force max component initial, final = 0.00188731 6.69771e-14 Final line search alpha, max atom move = 1 6.69771e-14 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4923 | 1.4923 | 1.4923 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 5.73 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.03 Other | | 0.2018 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 49527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49527 -3.5174783 -3.5174783 -10.553909 8.066984 -11.873866 -27.854844 -3.5174783 0 49600 -3.5174792 -3.5174792 0.00167084 0.0006987176 0.002749312 0.0015644903 -3.5174792 0 49700 -3.5174792 -3.5174792 4.6404958e-05 5.8458782e-05 5.9460794e-05 2.1295299e-05 -3.5174792 0 49800 -3.5174792 -3.5174792 -8.2641056e-11 -1.3298768e-09 -1.1000772e-09 2.1820308e-09 -3.5174792 0 49826 -3.5174792 -3.5174792 -7.3707923e-10 -9.6205426e-10 4.2135309e-10 -1.6705365e-09 -3.5174792 0 Loop time of 1.38789 on 1 procs for 299 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 = -3.51747829792 -3.51747923462 -3.51747923462 Force two-norm initial, final = 0.00276507 1.66728e-13 Force max component initial, final = 0.00204888 1.22878e-13 Final line search alpha, max atom move = 1 1.22878e-13 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089762 | 0.089762 | 0.089762 | 0.0 | 6.47 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.03 Other | | 0.1558 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 49826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49826 -3.5176379 -3.5176379 -10.964793 8.5173665 -12.475552 -28.936192 -3.5176379 0 49900 -3.5176389 -3.5176389 -0.0038759288 -0.00454743 -0.0017014994 -0.0053788569 -3.5176389 0 50000 -3.5176389 -3.5176389 -5.6249072e-06 1.0655965e-05 -3.3479931e-07 -2.7195888e-05 -3.5176389 0 50094 -3.5176389 -3.5176389 -3.1018259e-10 -6.3330647e-11 2.2597924e-10 -1.0931963e-09 -3.5176389 0 Loop time of 1.1776 on 1 procs for 268 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 = -3.51763792785 -3.51763894082 -3.51763894082 Force two-norm initial, final = 0.00287866 1.09998e-13 Force max component initial, final = 0.00212835 8.04087e-14 Final line search alpha, max atom move = 1 8.04087e-14 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032665 | 0.032665 | 0.032665 | 0.0 | 2.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.03 Other | | 0.1159 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50094 -3.5178034 -3.5178034 -11.352655 8.972877 -13.074549 -29.956293 -3.5178034 0 50100 -3.5178043 -3.5178043 -2.3732707 -8.0169102 -5.1014763 5.9985744 -3.5178043 0 50200 -3.5178045 -3.5178045 -2.7634113e-05 -6.8960009e-05 8.0677087e-05 -9.4619417e-05 -3.5178045 0 50300 -3.5178045 -3.5178045 -1.3637784e-07 -1.9034964e-07 -5.6203684e-07 3.4325295e-07 -3.5178045 0 50355 -3.5178045 -3.5178045 1.9543887e-11 -5.2541023e-11 -2.2116067e-10 3.3233336e-10 -3.5178045 0 Loop time of 1.25281 on 1 procs for 261 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51780339215 -3.51780448018 -3.51780448018 Force two-norm initial, final = 0.00298723 9.43023e-14 Force max component initial, final = 0.00220332 2.44436e-14 Final line search alpha, max atom move = 1 2.44436e-14 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.085 | 1.085 | 1.085 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040293 | 0.040293 | 0.040293 | 0.0 | 3.22 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.03 Other | | 0.127 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109346 ave 109346 max 109346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109346 Ave neighs/atom = 942.638 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50355 -3.5179743 -3.5179743 -11.715322 9.4337001 -13.670164 -30.909501 -3.5179743 0 50400 -3.5179755 -3.5179755 1.7792859 2.4174054 0.011408881 2.9090435 -3.5179755 0 50500 -3.5179755 -3.5179755 0.00012151346 4.1629307e-05 0.00010578515 0.00021712593 -3.5179755 0 50600 -3.5179755 -3.5179755 4.8504778e-09 2.4040828e-09 1.3037928e-08 -8.9057693e-10 -3.5179755 0 50693 -3.5179755 -3.5179755 1.0618761e-09 1.5913599e-09 4.8109865e-10 1.1131697e-09 -3.5179755 0 Loop time of 1.58267 on 1 procs for 338 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51797434539 -3.51797550641 -3.51797550641 Force two-norm initial, final = 0.00309032 1.62363e-13 Force max component initial, final = 0.00227336 1.17037e-13 Final line search alpha, max atom move = 1 1.17037e-13 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 78.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 6.48 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.03 Other | | 0.2432 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50693 -3.5181504 -3.5181504 -12.050457 9.8999923 -14.261602 -31.78976 -3.5181504 0 50700 -3.5181514 -3.5181514 1.0156852 1.1039736 1.9666621 -0.023580106 -3.5181514 0 50800 -3.5181516 -3.5181516 0.0001657493 0.00029450841 -2.3931621e-05 0.0002266711 -3.5181516 0 50900 -3.5181516 -3.5181516 5.7198161e-07 3.4507533e-07 3.5930703e-07 1.0115625e-06 -3.5181516 0 50965 -3.5181516 -3.5181516 -1.2702443e-09 -1.9889531e-09 -2.0572077e-09 2.3542793e-10 -3.5181516 0 Loop time of 1.24949 on 1 procs for 272 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 = -3.5181504064 -3.51815163741 -3.51815163741 Force two-norm initial, final = 0.00318742 2.30861e-13 Force max component initial, final = 0.00233802 1.51297e-13 Final line search alpha, max atom move = 1 1.51297e-13 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 80.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062291 | 0.062291 | 0.062291 | 0.0 | 4.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.03 Other | | 0.1812 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 50965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50965 -3.5183312 -3.5183312 -13.130145 10.080711 -16.407661 -33.063485 -3.5183312 0 51000 -3.5183325 -3.5183325 0.32205937 0.89202255 -0.1783426 0.25249818 -3.5183325 0 51100 -3.5183325 -3.5183325 4.8799058e-05 -2.5380478e-05 0.00010002617 7.1751486e-05 -3.5183325 0 51200 -3.5183325 -3.5183325 1.6071238e-07 2.0629969e-07 6.2943934e-08 2.1289352e-07 -3.5183325 0 51284 -3.5183325 -3.5183325 1.7673761e-09 4.9685208e-09 1.5026495e-09 -1.1690421e-09 -3.5183325 0 Loop time of 1.45691 on 1 procs for 319 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51833115996 -3.51833247733 -3.51833247733 Force two-norm initial, final = 0.00334193 5.94316e-13 Force max component initial, final = 0.00243162 3.65385e-13 Final line search alpha, max atom move = 1 3.65385e-13 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046806 | 0.046806 | 0.046806 | 0.0 | 3.21 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.03 Other | | 0.1696 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 51284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51284 -3.5185163 -3.5185163 -12.631875 10.851864 -15.436879 -33.310611 -3.5185163 0 51300 -3.5185175 -3.5185175 -1.3461506 -4.1013538 2.7366282 -2.6737264 -3.5185175 0 51400 -3.5185176 -3.5185176 -0.0001312887 -0.00028007754 0.00028950996 -0.00040329853 -3.5185176 0 51500 -3.5185176 -3.5185176 -7.38514e-07 -5.468101e-07 -6.7819382e-07 -9.9053809e-07 -3.5185176 0 51557 -3.5185176 -3.5185176 3.9376569e-09 5.9895072e-09 1.2225401e-08 -6.4019373e-09 -3.5185176 0 Loop time of 1.24413 on 1 procs for 273 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51851627184 -3.51851763015 -3.51851763015 Force two-norm initial, final = 0.00336216 1.58929e-12 Force max component initial, final = 0.00244971 8.99051e-13 Final line search alpha, max atom move = 1 8.99051e-13 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 2.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.03 Other | | 0.1875 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 51557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51557 -3.5187051 -3.5187051 -12.868731 11.335184 -16.009946 -33.931432 -3.5187051 0 51600 -3.5187065 -3.5187065 0.1587201 -0.051307258 0.32823181 0.19923573 -3.5187065 0 51700 -3.5187065 -3.5187065 1.8799531e-05 1.6125601e-05 3.1170626e-05 9.1023648e-06 -3.5187065 0 51715 -3.5187065 -3.5187065 -3.0037819e-05 1.8651595e-05 -5.3564599e-05 -5.5200454e-05 -3.5187065 0 Loop time of 0.733511 on 1 procs for 158 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51870508522 -3.51870649846 -3.51870649846 Force two-norm initial, final = 0.00343798 5.98966e-09 Force max component initial, final = 0.00249528 4.0594e-09 Final line search alpha, max atom move = 1 4.0594e-09 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55936 | 0.55936 | 0.55936 | 0.0 | 76.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030737 | 0.030737 | 0.030737 | 0.0 | 4.19 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Other | | 0.1431 | | | 19.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 51715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51715 -3.5188971 -3.5188971 -13.067012 11.824196 -16.574509 -34.450724 -3.5188971 0 51800 -3.5188985 -3.5188985 0.0052204416 0.0041365944 0.02227147 -0.01074674 -3.5188985 0 51900 -3.5188985 -3.5188985 5.783784e-06 6.1046135e-06 1.1543898e-05 -2.971595e-07 -3.5188985 0 52000 -3.5188985 -3.5188985 5.6530283e-09 3.6783915e-09 2.5949455e-09 1.0685748e-08 -3.5188985 0 52062 -3.5188985 -3.5188985 -1.3915916e-09 -1.8458837e-09 -1.6182279e-09 -7.1066318e-10 -3.5188985 0 Loop time of 1.59837 on 1 procs for 347 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51889706675 -3.51889852774 -3.51889852774 Force two-norm initial, final = 0.00350548 2.07397e-13 Force max component initial, final = 0.00253337 1.35731e-13 Final line search alpha, max atom move = 1 1.35731e-13 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059186 | 0.059186 | 0.059186 | 0.0 | 3.70 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.03 Other | | 0.202 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52062 -3.5190916 -3.5190916 -13.223416 12.318745 -17.128968 -34.860025 -3.5190916 0 52100 -3.5190931 -3.5190931 -1.903574 -3.3861459 -0.52796845 -1.7966078 -3.5190931 0 52200 -3.5190931 -3.5190931 -6.4163382e-05 -0.00015241229 6.4445741e-05 -0.0001045236 -3.5190931 0 52245 -3.5190931 -3.5190931 1.6730692e-05 -9.672297e-06 4.3581607e-05 1.6282766e-05 -3.5190931 0 Loop time of 0.848665 on 1 procs for 183 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51909161237 -3.51909311278 -3.51909311278 Force two-norm initial, final = 0.003564 4.48405e-09 Force max component initial, final = 0.00256338 3.20464e-09 Final line search alpha, max atom move = 1 3.20464e-09 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68817 | 0.68817 | 0.68817 | 0.0 | 81.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045757 | 0.045757 | 0.045757 | 0.0 | 5.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Other | | 0.1144 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52245 -3.5192881 -3.5192881 -13.334629 12.818697 -17.67185 -35.150736 -3.5192881 0 52300 -3.5192896 -3.5192896 0.35142404 0.31773477 0.27168973 0.46484763 -3.5192896 0 52400 -3.5192896 -3.5192896 0.00021806421 0.0002202748 9.5563588e-05 0.00033835423 -3.5192896 0 52500 -3.5192896 -3.5192896 2.1320564e-06 5.0785513e-06 -1.4669604e-06 2.7845784e-06 -3.5192896 0 52600 -3.5192896 -3.5192896 -1.2358964e-08 -9.286026e-09 -6.8282237e-09 -2.0962641e-08 -3.5192896 0 52601 -3.5192896 -3.5192896 -7.1741262e-11 -7.3751126e-09 5.7679972e-09 1.3918917e-09 -3.5192896 0 Loop time of 1.66229 on 1 procs for 356 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 = -3.51928806441 -3.51928959479 -3.51928959479 Force two-norm initial, final = 0.00361287 8.44029e-13 Force max component initial, final = 0.00258466 5.42266e-13 Final line search alpha, max atom move = 1 5.42266e-13 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076474 | 0.076474 | 0.076474 | 0.0 | 4.60 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.03 Other | | 0.2129 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109298 ave 109298 max 109298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109298 Ave neighs/atom = 942.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52601 -3.5194858 -3.5194858 -14.173473 12.90597 -18.244924 -37.181465 -3.5194858 0 52700 -3.5194874 -3.5194874 0.012770954 -0.016254005 0.013760279 0.040806589 -3.5194874 0 52800 -3.5194874 -3.5194874 6.0863594e-06 2.6302962e-05 -1.0520134e-05 2.4762499e-06 -3.5194874 0 52900 -3.5194874 -3.5194874 3.8318165e-08 -1.5431325e-09 1.2057393e-07 -4.0763057e-09 -3.5194874 0 52918 -3.5194874 -3.5194874 1.2483752e-08 1.0636654e-10 1.5534261e-08 2.1810628e-08 -3.5194874 0 Loop time of 1.48224 on 1 procs for 317 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51948577197 -3.5194873642 -3.5194873642 Force two-norm initial, final = 0.00375048 2.2399e-12 Force max component initial, final = 0.00273389 1.60371e-12 Final line search alpha, max atom move = 1 1.60371e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2814 | 1.2814 | 1.2814 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 2.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.03 Other | | 0.1701 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109306 ave 109306 max 109306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109306 Ave neighs/atom = 942.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 52918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52918 -3.519684 -3.519684 -13.412858 13.837526 -18.72024 -35.355859 -3.519684 0 53000 -3.5196856 -3.5196856 -0.071616185 -0.11239704 -0.11541028 0.012958762 -3.5196856 0 53015 -3.5196856 -3.5196856 0.014523606 0.0092433478 0.024861149 0.0094663208 -3.5196856 0 Loop time of 0.464459 on 1 procs for 97 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51968403354 -3.51968559166 -3.51968559166 Force two-norm initial, final = 0.00368015 2.47996e-06 Force max component initial, final = 0.00259955 1.82789e-06 Final line search alpha, max atom move = 1 1.82789e-06 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39202 | 0.39202 | 0.39202 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010658 | 0.010658 | 0.010658 | 0.0 | 2.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Other | | 0.06162 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 53015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53015 -3.5198818 -3.5198818 -13.352147 14.361004 -19.19261 -35.224834 -3.5198818 0 53100 -3.5198834 -3.5198834 0.095302799 0.28116351 0.10019047 -0.095445578 -3.5198834 0 53178 -3.5198834 -3.5198834 0.0019325239 0.0038074034 0.00036679267 0.0016233758 -3.5198834 0 Loop time of 0.745238 on 1 procs for 163 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51988183924 -3.51988339144 -3.51988339144 Force two-norm initial, final = 0.00369496 3.33977e-07 Force max component initial, final = 0.00258983 2.79913e-07 Final line search alpha, max atom move = 1 2.79913e-07 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60514 | 0.60514 | 0.60514 | 0.0 | 81.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 3.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Other | | 0.1119 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 53178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53178 -3.5200784 -3.5200784 -12.873368 14.796595 -20.781339 -32.635359 -3.5200784 0 53200 -3.5200799 -3.5200799 0.75215653 -0.29704084 0.28811241 2.265398 -3.5200799 0 53300 -3.52008 -3.52008 -3.1826369e-05 -0.0014206256 0.001026061 0.00029908543 -3.52008 0 53400 -3.52008 -3.52008 -3.6486597e-06 -7.2527486e-06 -7.1303666e-06 3.4371362e-06 -3.52008 0 53494 -3.52008 -3.52008 -2.5053008e-09 -1.813128e-09 -1.8679447e-09 -3.8348295e-09 -3.52008 0 Loop time of 1.48048 on 1 procs for 316 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52007842384 -3.52007996179 -3.52007996179 Force two-norm initial, final = 0.00361417 3.58395e-13 Force max component initial, final = 0.00239935 2.81939e-13 Final line search alpha, max atom move = 1 2.81939e-13 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 79.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069232 | 0.069232 | 0.069232 | 0.0 | 4.68 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.03 Other | | 0.232 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 53494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53494 -3.520273 -3.520273 -11.936465 16.089803 -20.160519 -31.738678 -3.520273 0 53500 -3.5202742 -3.5202742 -4.1997281 -2.2277339 -5.0899148 -5.2815357 -3.5202742 0 53600 -3.5202744 -3.5202744 0.0036557927 0.004361941 0.002689506 0.0039159312 -3.5202744 0 53700 -3.5202744 -3.5202744 4.618455e-09 -2.3667752e-08 5.7695217e-09 3.1753595e-08 -3.5202744 0 53757 -3.5202744 -3.5202744 1.1486226e-10 4.3320034e-10 1.4591674e-10 -2.345303e-10 -3.5202744 0 Loop time of 1.20906 on 1 procs for 263 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 = -3.52027295464 -3.52027439908 -3.52027439908 Force two-norm initial, final = 0.003566 7.33394e-14 Force max component initial, final = 0.00233334 3.18457e-14 Final line search alpha, max atom move = 1 3.18457e-14 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07098 | 0.07098 | 0.07098 | 0.0 | 5.87 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.03 Other | | 0.1309 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109290 ave 109290 max 109290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109290 Ave neighs/atom = 942.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 53757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53757 -3.5204641 -3.5204641 -12.856987 15.90793 -20.584605 -33.894285 -3.5204641 0 53800 -3.5204655 -3.5204655 1.0658673 1.7003514 0.56336193 0.93388867 -3.5204655 0 53900 -3.5204656 -3.5204656 0.013872358 0.0093673623 0.015422985 0.016826728 -3.5204656 0 54000 -3.5204656 -3.5204656 0.00021286621 0.00018718149 0.00035073918 0.00010067798 -3.5204656 0 54100 -3.5204656 -3.5204656 3.0570733e-05 2.8165855e-05 3.8277147e-05 2.5269197e-05 -3.5204656 0 54113 -3.5204656 -3.5204656 8.9882011e-08 7.57375e-08 1.0625115e-07 8.7657387e-08 -3.5204656 0 Loop time of 1.64627 on 1 procs for 356 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52046410547 -3.52046556141 -3.52046556141 Force two-norm initial, final = 0.00366608 3.9373e-10 Force max component initial, final = 0.00249174 7.00038e-11 Final line search alpha, max atom move = 0.5 3.50019e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050007 | 0.050007 | 0.050007 | 0.0 | 3.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.03 Other | | 0.1675 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54113 -3.5206509 -3.5206509 -12.545659 16.430419 -20.988176 -33.07922 -3.5206509 0 54200 -3.5206523 -3.5206523 0.041818115 0.040420621 0.079772128 0.005261596 -3.5206523 0 54300 -3.5206523 -3.5206523 5.6820353e-05 6.7788124e-05 7.9785828e-05 2.2887107e-05 -3.5206523 0 54400 -3.5206523 -3.5206523 2.7588904e-07 -1.113748e-08 -1.0063609e-08 8.4886822e-07 -3.5206523 0 54472 -3.5206523 -3.5206523 1.3339121e-08 7.9943568e-09 3.6393219e-08 -4.3702132e-09 -3.5206523 0 Loop time of 1.61217 on 1 procs for 359 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 = -3.52065091869 -3.52065231301 -3.52065231301 Force two-norm initial, final = 0.00362827 2.81529e-12 Force max component initial, final = 0.00243174 2.67533e-12 Final line search alpha, max atom move = 1 2.67533e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 79.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098848 | 0.098848 | 0.098848 | 0.0 | 6.13 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.03 Other | | 0.2375 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109338 ave 109338 max 109338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109338 Ave neighs/atom = 942.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54472 -3.5208322 -3.5208322 -12.158045 16.951922 -21.361547 -32.064511 -3.5208322 0 54500 -3.5208335 -3.5208335 -1.9391908 -0.63517509 -2.6892467 -2.4931508 -3.5208335 0 54600 -3.5208335 -3.5208335 -0.00012490337 -1.1290066e-05 -8.3221806e-05 -0.00028019823 -3.5208335 0 54700 -3.5208335 -3.5208335 -2.3281535e-07 -6.382146e-07 1.0424678e-06 -1.1026993e-06 -3.5208335 0 54753 -3.5208335 -3.5208335 2.1524017e-08 -2.732553e-08 3.0508832e-08 6.138875e-08 -3.5208335 0 Loop time of 1.30148 on 1 procs for 281 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52083217852 -3.52083349671 -3.52083349671 Force two-norm initial, final = 0.0035759 5.70168e-12 Force max component initial, final = 0.00235706 4.51273e-12 Final line search alpha, max atom move = 1 4.51273e-12 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042451 | 0.042451 | 0.042451 | 0.0 | 3.26 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.012574 | 0.012574 | 0.012574 | 0.0 | 0.97 Other | | 0.1294 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109354 ave 109354 max 109354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109354 Ave neighs/atom = 942.707 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54753 -3.5210068 -3.5210068 -12.469052 15.645012 -22.094161 -30.958007 -3.5210068 0 54800 -3.521008 -3.521008 0.73174245 0.34588534 1.0777459 0.77159613 -3.521008 0 54862 -3.521008 -3.521008 0.0053056651 0.0026324078 0.0059899005 0.0072946871 -3.521008 0 Loop time of 0.514947 on 1 procs for 109 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52100680781 -3.52100804091 -3.52100804091 Force two-norm initial, final = 0.00348426 7.58466e-07 Force max component initial, final = 0.00227565 5.36219e-07 Final line search alpha, max atom move = 1 5.36219e-07 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45148 | 0.45148 | 0.45148 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 2.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Other | | 0.0527 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 54862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54862 -3.5211735 -3.5211735 -11.140505 17.974717 -22.005258 -29.390974 -3.5211735 0 54900 -3.5211746 -3.5211746 0.62920771 0.59258165 2.0839752 -0.78893376 -3.5211746 0 55000 -3.5211746 -3.5211746 5.4835726e-05 2.3947288e-05 7.7056146e-05 6.3503744e-05 -3.5211746 0 55100 -3.5211746 -3.5211746 5.9901694e-08 7.4320079e-08 1.5511129e-08 8.9873874e-08 -3.5211746 0 55162 -3.5211746 -3.5211746 -3.795653e-10 4.6710479e-10 -6.6029284e-10 -9.4550784e-10 -3.5211746 0 Loop time of 1.38829 on 1 procs for 300 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52117349664 -3.52117462207 -3.52117462207 Force two-norm initial, final = 0.00342656 1.173e-13 Force max component initial, final = 0.00216039 6.95004e-14 Final line search alpha, max atom move = 1 6.95004e-14 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037107 | 0.037107 | 0.037107 | 0.0 | 2.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.03 Other | | 0.1897 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55162 -3.5213308 -3.5213308 -10.507636 18.47918 -22.275918 -27.726172 -3.5213308 0 55200 -3.5213318 -3.5213318 -0.49022282 -2.5700245 -0.22206047 1.3214165 -3.5213318 0 55300 -3.5213318 -3.5213318 7.0075533e-07 -4.4088447e-05 0.00010595705 -5.9766334e-05 -3.5213318 0 55400 -3.5213318 -3.5213318 6.0136135e-09 -1.4650146e-07 2.1505183e-08 1.4303712e-07 -3.5213318 0 55440 -3.5213318 -3.5213318 -1.2672612e-09 -2.3840599e-09 -6.4311502e-10 -7.7460859e-10 -3.5213318 0 Loop time of 1.29459 on 1 procs for 278 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52133080464 -3.52133181622 -3.52133181622 Force two-norm initial, final = 0.00333109 2.30944e-13 Force max component initial, final = 0.00203796 1.75224e-13 Final line search alpha, max atom move = 1 1.75224e-13 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058185 | 0.058185 | 0.058185 | 0.0 | 4.49 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.03 Other | | 0.1476 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55440 -3.5214774 -3.5214774 -9.7798169 18.976754 -22.498131 -25.818074 -3.5214774 0 55500 -3.5214783 -3.5214783 6.3562996e-05 0.014273947 -0.0038929987 -0.010190259 -3.5214783 0 55507 -3.5214783 -3.5214783 0.0028270501 0.0076048247 -0.0218346 0.022710926 -3.5214783 0 Loop time of 0.320886 on 1 procs for 67 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52147736297 -3.52147825181 -3.52147825181 Force two-norm initial, final = 0.00322194 2.47564e-06 Force max component initial, final = 0.00189766 1.66929e-06 Final line search alpha, max atom move = 1 1.66929e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26828 | 0.26828 | 0.26828 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065038 | 0.0065038 | 0.0065038 | 0.0 | 2.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Other | | 0.04596 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109370 ave 109370 max 109370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109370 Ave neighs/atom = 942.845 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55507 -3.5216118 -3.5216118 -8.9573288 19.469622 -22.696775 -23.644833 -3.5216118 0 55591 -3.5216125 -3.5216125 7.1027439e-05 -0.00027805963 2.5160555e-06 0.00048862589 -3.5216125 0 Loop time of 0.409391 on 1 procs for 84 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.52161176248 -3.5216125221 -3.5216125221 Force two-norm initial, final = 0.00310135 8.27332e-08 Force max component initial, final = 0.00173788 3.59139e-08 Final line search alpha, max atom move = 0.5 1.79569e-08 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36286 | 0.36286 | 0.36286 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082648 | 0.0082648 | 0.0082648 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Other | | 0.03815 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109410 ave 109410 max 109410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109410 Ave neighs/atom = 943.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55591 -3.5217326 -3.5217326 -8.0469237 19.931186 -22.803049 -21.268908 -3.5217326 0 55600 -3.5217331 -3.5217331 0.6770455 -0.56164721 0.42470299 2.1680807 -3.5217331 0 55700 -3.5217332 -3.5217332 0.00038962879 0.00057772161 -0.00031513498 0.00090629975 -3.5217332 0 55800 -3.5217332 -3.5217332 4.3568481e-08 2.7165191e-08 -3.5868476e-08 1.3940873e-07 -3.5217332 0 55851 -3.5217332 -3.5217332 5.8679419e-12 6.6333109e-10 -1.2376318e-10 -5.2196408e-10 -3.5217332 0 Loop time of 1.2329 on 1 procs for 260 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52173256707 -3.52173319632 -3.52173319632 Force two-norm initial, final = 0.00297124 1.13618e-13 Force max component initial, final = 0.00167597 4.875e-14 Final line search alpha, max atom move = 1 4.875e-14 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025191 | 0.025191 | 0.025191 | 0.0 | 2.04 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.012607 | 0.012607 | 0.012607 | 0.0 | 1.02 Other | | 0.171 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 55851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55851 -3.5218383 -3.5218383 -7.0396827 20.38187 -22.880026 -18.620893 -3.5218383 0 55900 -3.5218388 -3.5218388 -0.038290471 0.0035644065 -0.034754473 -0.083681347 -3.5218388 0 56000 -3.5218388 -3.5218388 -4.2337885e-06 5.7602721e-06 -2.6255688e-05 7.7940502e-06 -3.5218388 0 56100 -3.5218388 -3.5218388 -8.3794009e-12 3.9145515e-09 -1.1295571e-08 7.3558815e-09 -3.5218388 0 56176 -3.5218388 -3.5218388 3.1396392e-10 4.4552301e-10 3.8358139e-10 1.1278737e-10 -3.5218388 0 Loop time of 1.43939 on 1 procs for 325 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52183833252 -3.5218388329 -3.5218388329 Force two-norm initial, final = 0.00283587 8.09504e-14 Force max component initial, final = 0.00168159 3.27421e-14 Final line search alpha, max atom move = 1 3.27421e-14 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049813 | 0.049813 | 0.049813 | 0.0 | 3.46 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.03 Other | | 0.2119 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56176 -3.5219276 -3.5219276 -5.938366 20.809349 -22.903253 -15.721194 -3.5219276 0 56200 -3.521928 -3.521928 -0.24591885 -0.18248487 -0.11660258 -0.43866909 -3.521928 0 56300 -3.521928 -3.521928 -2.9810708e-05 0.00010558818 -9.680132e-05 -9.8218985e-05 -3.521928 0 56370 -3.521928 -3.521928 -3.1343106e-07 -2.7378931e-06 -6.5283033e-08 1.8628829e-06 -3.521928 0 Loop time of 0.863067 on 1 procs for 194 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52192761629 -3.52192799472 -3.52192799472 Force two-norm initial, final = 0.00270012 3.07194e-10 Force max component initial, final = 0.00168327 2.01208e-10 Final line search alpha, max atom move = 1 2.01208e-10 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77469 | 0.77469 | 0.77469 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 2.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Other | | 0.07009 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109362 ave 109362 max 109362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109362 Ave neighs/atom = 942.776 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56370 -3.521999 -3.521999 -4.7442629 21.209826 -22.870542 -12.572073 -3.521999 0 56400 -3.5219993 -3.5219993 -0.16989766 -0.2616574 -0.21654567 -0.031489917 -3.5219993 0 56500 -3.5219993 -3.5219993 -8.1656457e-05 -5.677909e-05 -5.8647276e-05 -0.000129543 -3.5219993 0 56600 -3.5219993 -3.5219993 -6.2450631e-07 1.7293714e-07 -1.2110783e-06 -8.3537779e-07 -3.5219993 0 56700 -3.5219993 -3.5219993 -1.4185026e-08 -1.5054294e-08 -1.9850394e-08 -7.6503909e-09 -3.5219993 0 56710 -3.5219993 -3.5219993 -6.0954089e-09 7.9673014e-11 -1.0279158e-08 -8.0867417e-09 -3.5219993 0 Loop time of 1.58551 on 1 procs for 340 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52199899724 -3.52199926625 -3.52199926625 Force two-norm initial, final = 0.00257103 1.13851e-12 Force max component initial, final = 0.00168084 7.55473e-13 Final line search alpha, max atom move = 1 7.55473e-13 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059943 | 0.059943 | 0.059943 | 0.0 | 3.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.03 Other | | 0.162 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109282 ave 109282 max 109282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109282 Ave neighs/atom = 942.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56710 -3.5220511 -3.5220511 -3.459747 21.579026 -22.780122 -9.1781454 -3.5220511 0 56800 -3.5220513 -3.5220513 -7.8603745e-07 7.6090239e-06 -3.6423235e-05 2.6456099e-05 -3.5220513 0 56809 -3.5220513 -3.5220513 6.4675838e-06 1.0323473e-05 1.0879376e-05 -1.8000975e-06 -3.5220513 0 Loop time of 0.480725 on 1 procs for 99 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 = -3.52205109419 -3.52205127232 -3.52205127232 Force two-norm initial, final = 0.00245772 2.28271e-09 Force max component initial, final = 0.00167417 7.99581e-10 Final line search alpha, max atom move = 1 7.99581e-10 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38816 | 0.38816 | 0.38816 | 0.0 | 80.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 4.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Other | | 0.06984 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109218 ave 109218 max 109218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109218 Ave neighs/atom = 941.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 56809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56809 -3.5220826 -3.5220826 -2.0884309 21.912507 -22.630704 -5.5470962 -3.5220826 0 56900 -3.5220827 -3.5220827 4.9153481e-06 -6.9744596e-06 9.9609483e-06 1.1759556e-05 -3.5220827 0 57000 -3.5220827 -3.5220827 8.7408853e-09 -4.1773348e-08 1.0221651e-07 -3.4220506e-08 -3.5220827 0 57017 -3.5220827 -3.5220827 2.5917533e-09 1.9714523e-09 1.9293437e-09 3.874464e-09 -3.5220827 0 Loop time of 0.921746 on 1 procs for 208 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 = -3.52208258614 -3.52208269831 -3.52208269831 Force two-norm initial, final = 0.00237139 3.65813e-13 Force max component initial, final = 0.00166317 2.84742e-13 Final line search alpha, max atom move = 1 2.84742e-13 Iterations, force evaluations = 208 415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76457 | 0.76457 | 0.76457 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 5.47 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.03 Other | | 0.1064 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 57017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57017 -3.5220922 -3.5220922 -0.63526106 22.205711 -22.42161 -1.6898848 -3.5220922 0 57100 -3.5220923 -3.5220923 2.1611667e-05 1.625016e-05 1.4375196e-05 3.4209644e-05 -3.5220923 0 57200 -3.5220923 -3.5220923 3.8850473e-08 2.6099623e-08 4.1139029e-08 4.9312768e-08 -3.5220923 0 57268 -3.5220923 -3.5220923 -5.1335704e-10 -4.349964e-10 -5.8066227e-10 -5.2441244e-10 -3.5220923 0 Loop time of 1.14526 on 1 procs for 251 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 = -3.52209223359 -3.5220923112 -3.5220923112 Force two-norm initial, final = 0.00232442 1.01815e-13 Force max component initial, final = 0.0016478 4.26756e-14 Final line search alpha, max atom move = 1 4.26756e-14 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94693 | 0.94693 | 0.94693 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043779 | 0.043779 | 0.043779 | 0.0 | 3.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.03 Other | | 0.1541 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109210 ave 109210 max 109210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109210 Ave neighs/atom = 941.466 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:22 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 1.5953 1.5953 1.5953 Created orthogonal box = (0 0 0) to (1.95384 1.12805 53.4207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.60511 2.25609 2.76314 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 = 6.13377 ghost atom cutoff = 6.13377 binsize = 3.06689, bins = 1 1 18 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 4.923 | 4.923 | 4.923 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.4547209 -3.4547209 4229.2747 -333.7944 -333.7944 13355.413 -3.4547209 0 100 -3.5083606 -3.5083606 -60.273143 61.206961 -111.11302 -130.91337 -3.5083606 0 200 -3.5084452 -3.5084452 -2.1563139 -4.2926098 -2.1091064 -0.067225289 -3.5084452 0 300 -3.5168602 -3.5168602 -121.65169 -3.4595584 -39.875622 -321.61989 -3.5168602 0 400 -3.5199292 -3.5199292 -49.141122 -56.3498 -53.689705 -37.383861 -3.5199292 0 500 -3.5208418 -3.5208418 -43.628861 -21.810386 -60.406105 -48.670092 -3.5208418 0 600 -3.5211199 -3.5211199 42.422854 -14.23366 42.220201 99.282021 -3.5211199 0 700 -3.5211895 -3.5211895 2.7969316 1.8909692 11.337008 -4.8371828 -3.5211895 0 800 -3.5212094 -3.5212094 -0.55869578 -0.99220111 -1.2299582 0.54607196 -3.5212094 0 900 -3.521213 -3.521213 -0.64626414 -2.7114739 -0.21236248 0.98504398 -3.521213 0 1000 -3.5212137 -3.5212137 -0.083776371 1.544653 -0.84204231 -0.95393982 -3.5212137 0 1100 -3.5212137 -3.5212137 0.10922687 0.0076082959 0.11809654 0.20197576 -3.5212137 0 1200 -3.5212137 -3.5212137 -0.0075226033 -0.0090411162 0.0026874361 -0.01621413 -3.5212137 0 1300 -3.5212137 -3.5212137 0.000793588 -0.0020960005 0.0021797419 0.0022970225 -3.5212137 0 1400 -3.5212137 -3.5212137 -0.00013096827 0.00070626954 0.00051882895 -0.0016180033 -3.5212137 0 1417 -3.5212137 -3.5212137 -3.5478207e-06 0.00035810206 -0.00024382939 -0.00012491613 -3.5212137 0 Loop time of 6.49558 on 1 procs for 1417 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45472090469 -3.52121373729 -3.52121373729 Force two-norm initial, final = 1.44847 5.92551e-08 Force max component initial, final = 0.981458 2.63787e-08 Final line search alpha, max atom move = 0.5 1.31893e-08 Iterations, force evaluations = 1417 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4822 | 5.4822 | 5.4822 | 0.0 | 84.40 Neigh | 0.0032239 | 0.0032239 | 0.0032239 | 0.0 | 0.05 Comm | 0.23667 | 0.23667 | 0.23667 | 0.0 | 3.64 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.773 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109674 ave 109674 max 109674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109674 Ave neighs/atom = 945.466 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 1417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417 -3.454329 -3.454329 4207.723 877.63237 -1509.9406 13255.477 -3.454329 0 1500 -3.5071567 -3.5071567 -22.927346 -49.034666 -96.428304 76.680933 -3.5071567 0 1600 -3.5143853 -3.5143853 33.608626 -225.41707 360.32017 -34.07722 -3.5143853 0 1700 -3.5203543 -3.5203543 -244.04999 42.523389 -818.26014 43.586781 -3.5203543 0 1800 -3.5214943 -3.5214943 -32.749371 -31.103882 -10.714826 -56.429404 -3.5214943 0 1900 -3.5219319 -3.5219319 -14.985815 -31.092159 -55.129994 41.264708 -3.5219319 0 2000 -3.5220034 -3.5220034 -4.2146212 11.30158 8.7818707 -32.727314 -3.5220034 0 2100 -3.5220087 -3.5220087 -2.685256 -7.478069 2.7773175 -3.3550165 -3.5220087 0 2200 -3.5220091 -3.5220091 0.03187876 -0.16187656 0.086110494 0.17140235 -3.5220091 0 2300 -3.5220091 -3.5220091 0.10083738 0.1398606 0.049300639 0.1133509 -3.5220091 0 2400 -3.5220091 -3.5220091 -0.025730573 -0.016859291 -0.039091893 -0.021240535 -3.5220091 0 2500 -3.5220091 -3.5220091 -0.0031706809 0.0014528024 0.0016205153 -0.01258536 -3.5220091 0 2600 -3.5220091 -3.5220091 -0.0050831632 -0.009608693 -0.0097930617 0.0041522651 -3.5220091 0 2700 -3.5220091 -3.5220091 0.00027056699 0.00029604582 0.00029808952 0.00021756564 -3.5220091 0 2800 -3.5220091 -3.5220091 -0.00032544992 -0.00018263574 -0.00018210492 -0.00061160909 -3.5220091 0 2824 -3.5220091 -3.5220091 1.6737761e-06 -5.2002981e-06 9.5065761e-06 7.1505026e-07 -3.5220091 0 Loop time of 6.44664 on 1 procs for 1407 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45432901295 -3.52200912504 -3.52200912504 Force two-norm initial, final = 1.43781 1.05359e-08 Force max component initial, final = 0.974249 2.21103e-09 Final line search alpha, max atom move = 0.5 1.10552e-09 Iterations, force evaluations = 1407 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.453 | 5.453 | 5.453 | 0.0 | 84.59 Neigh | 0.009124 | 0.009124 | 0.009124 | 0.0 | 0.14 Comm | 0.20557 | 0.20557 | 0.20557 | 0.0 | 3.19 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7785 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11798 ave 11798 max 11798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109714 ave 109714 max 109714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109714 Ave neighs/atom = 945.81 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 2824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824 -3.5139182 -3.5139182 559.34748 -651.53743 881.78796 1447.7919 -3.5139182 0 2900 -3.5158073 -3.5158073 6.9226619 4.3167984 15.276259 1.1749286 -3.5158073 0 3000 -3.5158083 -3.5158083 -0.083910233 -0.043807965 -0.10269276 -0.10522997 -3.5158083 0 3100 -3.5158083 -3.5158083 -0.00026486962 -0.00030695582 -0.00015729468 -0.00033035837 -3.5158083 0 3134 -3.5158083 -3.5158083 5.8949248e-06 6.3008825e-05 -1.3414617e-05 -3.1909434e-05 -3.5158083 0 Loop time of 1.37168 on 1 procs for 310 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51391815685 -3.51580834673 -3.51580834673 Force two-norm initial, final = 0.156051 7.82479e-09 Force max component initial, final = 0.106396 4.64086e-09 Final line search alpha, max atom move = 0.5 2.32043e-09 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049022 | 0.049022 | 0.049022 | 0.0 | 3.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.03 Other | | 0.1159 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109498 ave 109498 max 109498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109498 Ave neighs/atom = 943.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 3134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3134 -3.5158058 -3.5158058 0.20530648 -0.14538036 0.21920745 0.54209235 -3.5158058 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3134 -3.5158058 -3.5158058 0.20530648 -0.14538036 0.21920745 0.54209235 -3.5158058 0 3200 -3.5158058 -3.5158058 -0.00042425675 -2.2356467e-05 0.0002169383 -0.0014673521 -3.5158058 0 3300 -3.5158058 -3.5158058 -1.2912578e-05 5.0730036e-06 5.5542527e-06 -4.9364989e-05 -3.5158058 0 3400 -3.5158058 -3.5158058 -5.5775029e-08 1.0421311e-08 -5.1961036e-09 -1.7255029e-07 -3.5158058 0 3500 -3.5158058 -3.5158058 -1.2084098e-09 -2.9741325e-09 9.7804061e-10 -1.6291375e-09 -3.5158058 0 3535 -3.5158058 -3.5158058 -2.0304878e-11 2.0274676e-10 5.4400477e-11 -3.1806187e-10 -3.5158058 0 Loop time of 1.84017 on 1 procs for 401 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 = -3.51580583197 -3.51580583235 -3.51580583235 Force two-norm initial, final = 5.43095e-05 6.6021e-14 Force max component initial, final = 3.9885e-05 2.34018e-14 Final line search alpha, max atom move = 1 2.34018e-14 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097813 | 0.097813 | 0.097813 | 0.0 | 5.32 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.03 Other | | 0.176 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 3535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3535 -3.5158054 -3.5158054 0.057819719 -0.045016378 0.067304366 0.15117117 -3.5158054 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3535 -3.5158054 -3.5158054 0.057819719 -0.045016378 0.067304366 0.15117117 -3.5158054 0 3600 -3.5158054 -3.5158054 0.00023074413 8.0060729e-05 0.00014248023 0.00046969144 -3.5158054 0 3700 -3.5158054 -3.5158054 7.8637716e-06 8.7246787e-06 2.8220928e-06 1.2044543e-05 -3.5158054 0 3800 -3.5158054 -3.5158054 1.7481338e-09 -7.7877616e-10 3.5068368e-09 2.5163407e-09 -3.5158054 0 3852 -3.5158054 -3.5158054 -1.0927964e-09 -2.0456325e-10 2.7074756e-10 -3.3445736e-09 -3.5158054 0 Loop time of 1.43978 on 1 procs for 317 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580541281 -3.51580541285 -3.51580541285 Force two-norm initial, final = 1.61521e-05 2.69921e-13 Force max component initial, final = 1.11226e-05 2.46081e-13 Final line search alpha, max atom move = 1 2.46081e-13 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071677 | 0.071677 | 0.071677 | 0.0 | 4.98 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.03 Other | | 0.1781 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 3852 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3852 -3.5158071 -3.5158071 -0.089660285 0.055382004 -0.084584221 -0.23977864 -3.5158071 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3852 -3.5158071 -3.5158071 -0.089660285 0.055382004 -0.084584221 -0.23977864 -3.5158071 0 3900 -3.5158071 -3.5158071 -0.0012533339 0.00016506562 -0.0026746639 -0.0012504034 -3.5158071 0 4000 -3.5158071 -3.5158071 -1.1828841e-05 -9.2489734e-06 -1.0965097e-05 -1.5272454e-05 -3.5158071 0 4100 -3.5158071 -3.5158071 -1.4101897e-07 -2.408975e-07 -1.4693176e-08 -1.6746622e-07 -3.5158071 0 4114 -3.5158071 -3.5158071 -3.4015783e-08 -3.0832014e-08 -4.4130222e-08 -2.7085112e-08 -3.5158071 0 Loop time of 1.19822 on 1 procs for 262 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580708841 -3.51580708847 -3.51580708847 Force two-norm initial, final = 2.22025e-05 8.82377e-12 Force max component initial, final = 1.7642e-05 3.24693e-12 Final line search alpha, max atom move = 1 3.24693e-12 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 2.02 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.03 Other | | 0.1029 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4114 -3.515806 -3.515806 0.063268541 -0.04024381 0.061282464 0.16876697 -3.515806 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4114 -3.515806 -3.515806 0.063268541 -0.04024381 0.061282464 0.16876697 -3.515806 0 4127 -3.515806 -3.515806 0.00030362498 0.00029406121 0.00071277546 -9.5961726e-05 -3.515806 0 Loop time of 0.0625958 on 1 procs for 13 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580598874 -3.51580598877 -3.51580598877 Force two-norm initial, final = 1.58703e-05 8.50101e-07 Force max component initial, final = 1.24172e-05 2.99216e-07 Final line search alpha, max atom move = 0.5 1.49608e-07 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057549 | 0.057549 | 0.057549 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.03 Other | | 0.003803 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4127 -3.5158054 -3.5158054 0.026700872 -0.014848718 0.024020756 0.07093058 -3.5158054 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4127 -3.5158054 -3.5158054 0.026700872 -0.014848718 0.024020756 0.07093058 -3.5158054 0 4200 -3.5158054 -3.5158054 0.00018094622 0.0002874553 8.1972607e-05 0.00017341076 -3.5158054 0 4300 -3.5158054 -3.5158054 4.1841287e-07 1.1526092e-06 2.468222e-07 -1.4419284e-07 -3.5158054 0 4311 -3.5158054 -3.5158054 -1.6195533e-07 3.1726409e-07 -1.9347995e-07 -6.0965014e-07 -3.5158054 0 Loop time of 0.867327 on 1 procs for 184 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580541284 -3.51580541285 -3.51580541285 Force two-norm initial, final = 6.40857e-06 5.39334e-11 Force max component initial, final = 5.2188e-06 4.48557e-11 Final line search alpha, max atom move = 1 4.48557e-11 Iterations, force evaluations = 184 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73908 | 0.73908 | 0.73908 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 3.46 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.03 Other | | 0.09789 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4311 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4311 -3.5158054 -3.5158054 -0.010473956 0.0099573255 -0.014664574 -0.026714621 -3.5158054 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4311 -3.5158054 -3.5158054 -0.010473956 0.0099573255 -0.014664574 -0.026714621 -3.5158054 0 4400 -3.5158054 -3.5158054 -4.7205554e-05 -0.0002498104 -0.00022080338 0.00032899712 -3.5158054 0 4500 -3.5158054 -3.5158054 -4.8512899e-10 2.1138463e-09 -1.0636657e-09 -2.5055676e-09 -3.5158054 0 4508 -3.5158054 -3.5158054 -7.6924758e-10 -7.2903194e-10 -5.7245249e-10 -1.0062583e-09 -3.5158054 0 Loop time of 0.913828 on 1 procs for 197 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580536071 -3.51580536071 -3.51580536071 Force two-norm initial, final = 3.35655e-06 1.36992e-13 Force max component initial, final = 1.96556e-06 7.40366e-14 Final line search alpha, max atom move = 1 7.40366e-14 Iterations, force evaluations = 197 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76124 | 0.76124 | 0.76124 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054273 | 0.054273 | 0.054273 | 0.0 | 5.94 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.03 Other | | 0.098 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4508 -3.5158058 -3.5158058 -0.047341774 0.035056389 -0.052634764 -0.12444695 -3.5158058 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4508 -3.5158058 -3.5158058 -0.047341774 0.035056389 -0.052634764 -0.12444695 -3.5158058 0 4528 -3.5158058 -3.5158058 -0.00083717224 -0.0010515556 -0.00016025445 -0.0012997066 -3.5158058 0 Loop time of 0.0933499 on 1 procs for 20 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580583233 -3.51580583235 -3.51580583235 Force two-norm initial, final = 1.28373e-05 4.05491e-07 Force max component initial, final = 9.15633e-06 1.11779e-07 Final line search alpha, max atom move = 0.5 5.58897e-08 Iterations, force evaluations = 20 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053655 | 0.053655 | 0.053655 | 0.0 | 57.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.03 Other | | 0.03765 | | | 40.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109402 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 943.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4528 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4528 -3.5158055 -3.5158055 0.027443369 -0.02171827 0.030905085 0.073143291 -3.5158055 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4528 -3.5158055 -3.5158055 0.027443369 -0.02171827 0.030905085 0.073143291 -3.5158055 0 4600 -3.5158055 -3.5158055 -0.00013155089 -0.00059115485 0.00012775332 6.8748872e-05 -3.5158055 0 4634 -3.5158055 -3.5158055 4.2713023e-05 7.1982671e-05 3.8182593e-05 1.7973807e-05 -3.5158055 0 Loop time of 0.498156 on 1 procs for 106 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 = -3.51580553106 -3.51580553106 -3.51580553106 Force two-norm initial, final = 7.56494e-06 6.44258e-09 Force max component initial, final = 5.3816e-06 5.29621e-09 Final line search alpha, max atom move = 1 5.29621e-09 Iterations, force evaluations = 106 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44495 | 0.44495 | 0.44495 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 4.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Other | | 0.03082 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4634 -3.5158054 -3.5158054 0.019106114 -0.014319303 0.021610267 0.050027376 -3.5158054 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4634 -3.5158054 -3.5158054 0.019106114 -0.014319303 0.021610267 0.050027376 -3.5158054 0 4648 -3.5158054 -3.5158054 -1.5673139e-05 -4.1835751e-05 1.5382728e-05 -2.0566395e-05 -3.5158054 0 Loop time of 0.0643909 on 1 procs for 14 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580536071 -3.51580536071 -3.51580536071 Force two-norm initial, final = 5.2282e-06 2.20617e-07 Force max component initial, final = 3.68082e-06 7.77101e-08 Final line search alpha, max atom move = 0.5 3.88551e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059299 | 0.059299 | 0.059299 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001348 | 0.001348 | 0.001348 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.03 Other | | 0.003724 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4648 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4648 -3.5158053 -3.5158053 0.0098302015 -0.0081579238 0.012094278 0.02555425 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4648 -3.5158053 -3.5158053 0.0098302015 -0.0081579238 0.012094278 0.02555425 -3.5158053 0 4654 -3.5158053 -3.5158053 4.1152084e-05 6.5454985e-05 1.8650317e-05 3.9350948e-05 -3.5158053 0 Loop time of 0.0278249 on 1 procs for 6 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.5158053213 -3.51580532131 -3.51580532131 Force two-norm initial, final = 2.86065e-06 3.33824e-07 Force max component initial, final = 1.88018e-06 1.128e-07 Final line search alpha, max atom move = 0.5 5.63999e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026129 | 0.026129 | 0.026129 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.03 Other | | 0.001202 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4654 -3.5158054 -3.5158054 0.00066930692 -0.0017756259 0.0026044415 0.0011791051 -3.5158054 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4654 -3.5158054 -3.5158054 0.00066930692 -0.0017756259 0.0026044415 0.0011791051 -3.5158054 0 4660 -3.5158054 -3.5158054 -2.2506988e-05 -4.5896727e-05 -4.4840507e-05 2.3216269e-05 -3.5158054 0 Loop time of 0.0277059 on 1 procs for 6 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580541285 -3.51580541285 -3.51580541285 Force two-norm initial, final = 6.7163e-07 2.958e-07 Force max component initial, final = 1.91625e-07 6.67305e-08 Final line search alpha, max atom move = 0.5 3.33652e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025109 | 0.025109 | 0.025109 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.02 Other | | 0.001952 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4660 -3.5158054 -3.5158054 0.00081563918 9.0276924e-05 -0.00015109659 0.0025077372 -3.5158054 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4660 -3.5158054 -3.5158054 0.00081563918 9.0276924e-05 -0.00015109659 0.0025077372 -3.5158054 0 4666 -3.5158054 -3.5158054 -2.1778569e-06 -8.651604e-05 8.1553309e-05 -1.5708403e-06 -3.5158054 0 Loop time of 0.0323091 on 1 procs for 6 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580535071 -3.51580535071 -3.51580535071 Force two-norm initial, final = 3.85445e-07 2.41615e-07 Force max component initial, final = 1.8451e-07 4.92678e-08 Final line search alpha, max atom move = 0.5 2.46339e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029744 | 0.029744 | 0.029744 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.03 Other | | 0.001914 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4666 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4666 -3.5158053 -3.5158053 -0.0014684664 0.0016183852 -0.0023979623 -0.0036258222 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4666 -3.5158053 -3.5158053 -0.0014684664 0.0016183852 -0.0023979623 -0.0036258222 -3.5158053 0 4690 -3.5158053 -3.5158053 0.00052231287 0.00038024231 0.00048859 0.00069810629 -3.5158053 0 Loop time of 0.0881672 on 1 procs for 24 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 = -3.51580532131 -3.51580532131 -3.51580532131 Force two-norm initial, final = 5.51468e-07 1.14107e-07 Force max component initial, final = 2.66774e-07 5.1364e-08 Final line search alpha, max atom move = 1 5.1364e-08 Iterations, force evaluations = 24 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081459 | 0.081459 | 0.081459 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.02 Other | | 0.004856 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4690 -3.5158053 -3.5158053 -0.0032483714 0.0036538687 -0.0043641541 -0.009034829 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4690 -3.5158053 -3.5158053 -0.0032483714 0.0036538687 -0.0043641541 -0.009034829 -3.5158053 0 4696 -3.5158053 -3.5158053 -5.0733016e-06 -4.9093718e-06 2.1916085e-06 -1.2502141e-05 -3.5158053 0 Loop time of 0.0300138 on 1 procs for 6 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580532464 -3.51580532464 -3.51580532464 Force two-norm initial, final = 1.12913e-06 1.31078e-07 Force max component initial, final = 6.64748e-07 4.4535e-08 Final line search alpha, max atom move = 0.5 2.22675e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027489 | 0.027489 | 0.027489 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.03 Other | | 0.001885 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4696 -3.5158053 -3.5158053 0.0021683285 -0.0018378223 0.002725232 0.0056175757 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4696 -3.5158053 -3.5158053 0.0021683285 -0.0018378223 0.002725232 0.0056175757 -3.5158053 0 4700 -3.5158053 -3.5158053 5.6469866e-06 -0.00013317258 0.00028617415 -0.00013606061 -3.5158053 0 4800 -3.5158053 -3.5158053 -4.7175943e-06 -2.317867e-05 -1.5993722e-05 2.5019609e-05 -3.5158053 0 4900 -3.5158053 -3.5158053 -1.698556e-07 -2.1505786e-07 -1.2439012e-07 -1.7011881e-07 -3.5158053 0 4994 -3.5158053 -3.5158053 -1.8786097e-10 1.1693187e-10 -3.6424811e-10 -3.1626668e-10 -3.5158053 0 Loop time of 1.38184 on 1 procs for 298 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51580531888 -3.51580531888 -3.51580531888 Force two-norm initial, final = 6.56019e-07 9.52777e-14 Force max component initial, final = 4.1332e-07 2.83085e-14 Final line search alpha, max atom move = 1 2.83085e-14 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 76.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05652 | 0.05652 | 0.05652 | 0.0 | 4.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.03 Other | | 0.2719 | | | 19.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4994 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4994 -3.5158053 -3.5158053 0.0015973014 -0.0014407269 0.0021297274 0.0041029037 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4994 -3.5158053 -3.5158053 0.0015973014 -0.0014407269 0.0021297274 0.0041029037 -3.5158053 0 5000 -3.5158053 -3.5158053 -5.0433176e-05 -7.3572357e-05 -4.9743407e-05 -2.7983764e-05 -3.5158053 0 5100 -3.5158053 -3.5158053 -1.1950201e-06 -2.1154102e-06 3.1702217e-07 -1.7866723e-06 -3.5158053 0 5142 -3.5158053 -3.5158053 -1.9682127e-08 -3.1735397e-08 -2.7265244e-08 -4.5740701e-11 -3.5158053 0 Loop time of 0.645103 on 1 procs for 148 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 = -3.51580532131 -3.51580532131 -3.51580532131 Force two-norm initial, final = 4.92359e-07 3.37354e-12 Force max component initial, final = 3.01876e-07 2.33497e-12 Final line search alpha, max atom move = 1 2.33497e-12 Iterations, force evaluations = 148 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5562 | 0.5562 | 0.5562 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 2.05 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Other | | 0.07543 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -3.5158053 -3.5158053 -0.00072665582 0.00067130737 -0.00099072453 -0.0018605503 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -3.5158053 -3.5158053 -0.00072665582 0.00067130737 -0.00099072453 -0.0018605503 -3.5158053 0 5148 -3.5158053 -3.5158053 1.0919983e-07 -5.5946766e-07 1.4986651e-06 -6.1159792e-07 -3.5158053 0 Loop time of 0.042136 on 1 procs for 6 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580531907 -3.51580531907 -3.51580531907 Force two-norm initial, final = 2.27944e-07 2.37068e-08 Force max component initial, final = 1.36892e-07 8.25444e-09 Final line search alpha, max atom move = 0.5 4.12722e-09 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039592 | 0.039592 | 0.039592 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.02 Other | | 0.001908 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5148 -3.5158053 -3.5158053 -0.00087055201 0.00076882559 -0.0011375263 -0.0022429553 -3.5158053 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: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5148 -3.5158053 -3.5158053 -0.00087055201 0.00076882559 -0.0011375263 -0.0022429553 -3.5158053 0 5161 -3.5158053 -3.5158053 4.4942127e-06 4.786645e-05 -7.7010118e-05 4.2626306e-05 -3.5158053 0 Loop time of 0.061255 on 1 procs for 13 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51580531888 -3.51580531888 -3.51580531888 Force two-norm initial, final = 2.65576e-07 1.70735e-08 Force max component initial, final = 1.65028e-07 5.66611e-09 Final line search alpha, max atom move = 0.5 2.83305e-09 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056799 | 0.056799 | 0.056799 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Other | | 0.00328 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11593 ave 11593 max 11593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 1.5953 1.5953 1.5953 Created orthogonal box = (0 0 0) to (1.95384 1.12805 53.4207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.60511 2.25609 2.76314 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 = 6.13377 ghost atom cutoff = 6.13377 binsize = 3.06689, bins = 1 1 18 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) 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) = 4.923 | 4.923 | 4.923 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.4547209 -3.4547209 4229.2747 -333.7944 -333.7944 13355.413 -3.4547209 0 100 -3.5083606 -3.5083606 -60.273143 61.206961 -111.11302 -130.91337 -3.5083606 0 200 -3.5084452 -3.5084452 -2.1563139 -4.2926098 -2.1091064 -0.067225289 -3.5084452 0 300 -3.5168602 -3.5168602 -121.65169 -3.4595584 -39.875622 -321.61989 -3.5168602 0 400 -3.5199292 -3.5199292 -49.141122 -56.3498 -53.689705 -37.383861 -3.5199292 0 500 -3.5208418 -3.5208418 -43.628861 -21.810386 -60.406105 -48.670092 -3.5208418 0 600 -3.5211199 -3.5211199 42.422854 -14.23366 42.220201 99.282021 -3.5211199 0 700 -3.5211895 -3.5211895 2.7969316 1.8909692 11.337008 -4.8371828 -3.5211895 0 800 -3.5212094 -3.5212094 -0.55869578 -0.99220111 -1.2299582 0.54607196 -3.5212094 0 900 -3.521213 -3.521213 -0.64626414 -2.7114739 -0.21236248 0.98504398 -3.521213 0 1000 -3.5212137 -3.5212137 -0.083776371 1.544653 -0.84204231 -0.95393982 -3.5212137 0 1100 -3.5212137 -3.5212137 0.10922687 0.0076082959 0.11809654 0.20197576 -3.5212137 0 1200 -3.5212137 -3.5212137 -0.0075226033 -0.0090411162 0.0026874361 -0.01621413 -3.5212137 0 1300 -3.5212137 -3.5212137 0.000793588 -0.0020960005 0.0021797419 0.0022970225 -3.5212137 0 1400 -3.5212137 -3.5212137 -0.00013096827 0.00070626954 0.00051882895 -0.0016180033 -3.5212137 0 1417 -3.5212137 -3.5212137 -3.5478207e-06 0.00035810206 -0.00024382939 -0.00012491613 -3.5212137 0 Loop time of 6.5884 on 1 procs for 1417 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45472090469 -3.52121373729 -3.52121373729 Force two-norm initial, final = 1.44847 5.92551e-08 Force max component initial, final = 0.981458 2.63787e-08 Final line search alpha, max atom move = 0.5 1.31893e-08 Iterations, force evaluations = 1417 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4603 | 5.4603 | 5.4603 | 0.0 | 82.88 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.22 Comm | 0.29047 | 0.29047 | 0.29047 | 0.0 | 4.41 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8223 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109674 ave 109674 max 109674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109674 Ave neighs/atom = 945.466 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 1417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417 -3.454329 -3.454329 4207.723 877.63237 -1509.9406 13255.477 -3.454329 0 1500 -3.5071567 -3.5071567 -22.927346 -49.034666 -96.428304 76.680933 -3.5071567 0 1600 -3.5143853 -3.5143853 33.608626 -225.41707 360.32017 -34.07722 -3.5143853 0 1700 -3.5203543 -3.5203543 -244.04999 42.523389 -818.26014 43.586781 -3.5203543 0 1800 -3.5214943 -3.5214943 -32.749371 -31.103882 -10.714826 -56.429404 -3.5214943 0 1900 -3.5219319 -3.5219319 -14.985815 -31.092159 -55.129994 41.264708 -3.5219319 0 2000 -3.5220034 -3.5220034 -4.2146212 11.30158 8.7818707 -32.727314 -3.5220034 0 2100 -3.5220087 -3.5220087 -2.685256 -7.478069 2.7773175 -3.3550165 -3.5220087 0 2200 -3.5220091 -3.5220091 0.03187876 -0.16187656 0.086110494 0.17140235 -3.5220091 0 2300 -3.5220091 -3.5220091 0.10083738 0.1398606 0.049300639 0.1133509 -3.5220091 0 2400 -3.5220091 -3.5220091 -0.025730573 -0.016859291 -0.039091893 -0.021240535 -3.5220091 0 2500 -3.5220091 -3.5220091 -0.0031706809 0.0014528024 0.0016205153 -0.01258536 -3.5220091 0 2600 -3.5220091 -3.5220091 -0.0050831632 -0.009608693 -0.0097930617 0.0041522651 -3.5220091 0 2700 -3.5220091 -3.5220091 0.00027056699 0.00029604582 0.00029808952 0.00021756564 -3.5220091 0 2800 -3.5220091 -3.5220091 -0.00032544992 -0.00018263574 -0.00018210492 -0.00061160909 -3.5220091 0 2824 -3.5220091 -3.5220091 1.6737761e-06 -5.2002981e-06 9.5065761e-06 7.1505026e-07 -3.5220091 0 Loop time of 6.44936 on 1 procs for 1407 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.45432901295 -3.52200912504 -3.52200912504 Force two-norm initial, final = 1.43781 1.05359e-08 Force max component initial, final = 0.974249 2.21103e-09 Final line search alpha, max atom move = 0.5 1.10552e-09 Iterations, force evaluations = 1407 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3533 | 5.3533 | 5.3533 | 0.0 | 83.01 Neigh | 0.019234 | 0.019234 | 0.019234 | 0.0 | 0.30 Comm | 0.29544 | 0.29544 | 0.29544 | 0.0 | 4.58 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7809 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11798 ave 11798 max 11798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109714 ave 109714 max 109714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109714 Ave neighs/atom = 945.81 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 2824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824 -3.522087 -3.522087 6.6375838 8.9654589 8.9859078 1.9613846 -3.522087 0 2900 -3.522087 -3.522087 0.0077776974 0.015137581 0.011428446 -0.0032329343 -3.522087 0 2944 -3.522087 -3.522087 -0.00016174755 -0.00087733567 -0.0019885401 0.0023806332 -3.522087 0 Loop time of 0.593052 on 1 procs for 120 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.52208695776 -3.52208696474 -3.52208696474 Force two-norm initial, final = 0.000944434 3.11598e-07 Force max component initial, final = 0.000660364 1.74953e-07 Final line search alpha, max atom move = 1 1.74953e-07 Iterations, force evaluations = 120 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49477 | 0.49477 | 0.49477 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 3.53 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Other | | 0.07717 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109274 ave 109274 max 109274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109274 Ave neighs/atom = 942.017 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) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 2944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2944 -3.5139576 -3.5139576 554.4255 -657.43347 876.08414 1444.6258 -3.5139576 0 3000 -3.5158237 -3.5158237 -56.162817 -77.581534 -89.159074 -1.7478427 -3.5158237 0 3100 -3.515846 -3.515846 -1.0453462 -1.2338902 0.1982113 -2.1003598 -3.515846 0 3200 -3.515846 -3.515846 -0.062593779 -0.055504356 -0.16835357 0.036076591 -3.515846 0 3300 -3.515846 -3.515846 -0.0043449885 -0.0040453905 -0.0041884063 -0.0048011686 -3.515846 0 3400 -3.515846 -3.515846 -1.8347213e-06 -7.5715017e-07 3.8035513e-06 -8.550565e-06 -3.515846 0 3412 -3.515846 -3.515846 2.424771e-06 3.9865755e-06 2.9987986e-06 2.889388e-07 -3.515846 0 Loop time of 1.87034 on 1 procs for 468 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 = -3.51395755423 -3.51584598477 -3.51584598477 Force two-norm initial, final = 0.155847 8.9881e-10 Force max component initial, final = 0.106166 2.93633e-10 Final line search alpha, max atom move = 1 2.93633e-10 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 2.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.03 Other | | 0.2408 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109490 Ave neighs/atom = 943.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 3412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -3.5158429 -3.5158429 0.21829148 -0.14915202 0.22508685 0.57893962 -3.5158429 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -3.5158429 -3.5158429 0.21829148 -0.14915202 0.22508685 0.57893962 -3.5158429 0 3500 -3.5158429 -3.5158429 2.2495292e-05 -0.0007030534 0.00071105826 5.9481018e-05 -3.5158429 0 3593 -3.5158429 -3.5158429 -2.0665939e-05 -5.7323322e-06 -6.3489783e-05 7.2242996e-06 -3.5158429 0 Loop time of 0.694231 on 1 procs for 181 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584294548 -3.51584294588 -3.51584294588 Force two-norm initial, final = 5.67996e-05 5.24025e-09 Force max component initial, final = 4.25966e-05 4.67138e-09 Final line search alpha, max atom move = 1 4.67138e-09 Iterations, force evaluations = 181 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58772 | 0.58772 | 0.58772 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052577 | 0.052577 | 0.052577 | 0.0 | 7.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Other | | 0.05367 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 3593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3593 -3.515842 -3.515842 0.07083808 -0.04877747 0.073172241 0.18811947 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3593 -3.515842 -3.515842 0.07083808 -0.04877747 0.073172241 0.18811947 -3.515842 0 3600 -3.515842 -3.515842 0.00062376025 0.0056875173 0.006219406 -0.010035642 -3.515842 0 3700 -3.515842 -3.515842 1.2419236e-05 2.3005336e-05 2.0877895e-05 -6.625523e-06 -3.515842 0 3800 -3.515842 -3.515842 1.238841e-07 1.5918278e-07 1.6372733e-07 4.8742185e-08 -3.515842 0 3851 -3.515842 -3.515842 -6.3880245e-10 1.9005138e-09 3.8546898e-09 -7.671611e-09 -3.515842 0 Loop time of 1.03875 on 1 procs for 258 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 = -3.51584200128 -3.51584200132 -3.51584200132 Force two-norm initial, final = 1.86062e-05 6.55477e-13 Force max component initial, final = 1.38413e-05 5.64454e-13 Final line search alpha, max atom move = 1 5.64454e-13 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88967 | 0.88967 | 0.88967 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 2.04 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.1274 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 3851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3851 -3.5158432 -3.5158432 -0.07656884 0.051586344 -0.078581703 -0.20271116 -3.5158432 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 3851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3851 -3.5158432 -3.5158432 -0.07656884 0.051586344 -0.078581703 -0.20271116 -3.5158432 0 3900 -3.5158432 -3.5158432 -0.0013546318 -0.0031274319 -0.0020338039 0.0010973404 -3.5158432 0 4000 -3.5158432 -3.5158432 -6.6533499e-06 -5.7758337e-06 -9.5722626e-06 -4.6119536e-06 -3.5158432 0 4092 -3.5158432 -3.5158432 -6.4576282e-08 -5.9963008e-09 -1.2677608e-07 -6.0956465e-08 -3.5158432 0 Loop time of 1.02266 on 1 procs for 241 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584315129 -3.51584315134 -3.51584315134 Force two-norm initial, final = 1.96254e-05 1.06847e-11 Force max component initial, final = 1.49149e-05 9.3278e-12 Final line search alpha, max atom move = 1 9.3278e-12 Iterations, force evaluations = 241 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87472 | 0.87472 | 0.87472 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048271 | 0.048271 | 0.048271 | 0.0 | 4.72 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Other | | 0.09932 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109386 ave 109386 max 109386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109386 Ave neighs/atom = 942.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4092 -3.5158423 -3.5158423 0.056715654 -0.038340525 0.058271713 0.15021577 -3.5158423 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4092 -3.5158423 -3.5158423 0.056715654 -0.038340525 0.058271713 0.15021577 -3.5158423 0 4100 -3.5158423 -3.5158423 -0.0002634115 -0.010248142 -0.0081754339 0.017633341 -3.5158423 0 4200 -3.5158423 -3.5158423 -1.6108664e-05 4.9294893e-06 -3.2964632e-05 -2.029085e-05 -3.5158423 0 4300 -3.5158423 -3.5158423 -6.9563396e-08 -4.6593179e-08 -4.7181385e-08 -1.1491562e-07 -3.5158423 0 4357 -3.5158423 -3.5158423 5.3702172e-10 3.1667879e-10 4.0528888e-10 8.8909749e-10 -3.5158423 0 Loop time of 0.711983 on 1 procs for 265 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584231449 -3.51584231451 -3.51584231451 Force two-norm initial, final = 1.45862e-05 1.29481e-13 Force max component initial, final = 1.10524e-05 6.54171e-14 Final line search alpha, max atom move = 1 6.54171e-14 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61046 | 0.61046 | 0.61046 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 3.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.04 Other | | 0.07872 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4357 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4357 -3.515842 -3.515842 0.019857932 -0.013249561 0.020315564 0.052507794 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4357 -3.515842 -3.515842 0.019857932 -0.013249561 0.020315564 0.052507794 -3.515842 0 4400 -3.515842 -3.515842 0.0031891714 0.0041967857 0.0032972659 0.0020734628 -3.515842 0 4500 -3.515842 -3.515842 -8.1536972e-06 -1.4117535e-05 -1.518565e-05 4.8420931e-06 -3.515842 0 4600 -3.515842 -3.515842 1.4611555e-07 2.0361818e-06 2.3443385e-06 -3.9421737e-06 -3.515842 0 4679 -3.515842 -3.515842 5.8411925e-08 1.4060937e-08 -3.3168215e-09 1.6449166e-07 -3.515842 0 Loop time of 1.45947 on 1 procs for 322 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 = -3.51584200132 -3.51584200132 -3.51584200132 Force two-norm initial, final = 5.04512e-06 1.26632e-11 Force max component initial, final = 3.86336e-06 1.21028e-11 Final line search alpha, max atom move = 1 1.21028e-11 Iterations, force evaluations = 322 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061339 | 0.061339 | 0.061339 | 0.0 | 4.20 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.04 Other | | 0.1496 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4679 -3.5158422 -3.5158422 -0.016999579 0.011839739 -0.017638739 -0.045199737 -3.5158422 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4679 -3.5158422 -3.5158422 -0.016999579 0.011839739 -0.017638739 -0.045199737 -3.5158422 0 4700 -3.5158422 -3.5158422 0.00099245131 0.0032700527 -0.00033021496 3.7516216e-05 -3.5158422 0 4707 -3.5158422 -3.5158422 0.00020173817 0.00029905346 0.00028571217 2.0448872e-05 -3.5158422 0 Loop time of 0.137122 on 1 procs for 28 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584221178 -3.51584221178 -3.51584221178 Force two-norm initial, final = 4.53633e-06 1.14147e-07 Force max component initial, final = 3.32566e-06 3.31833e-08 Final line search alpha, max atom move = 0.5 1.65916e-08 Iterations, force evaluations = 28 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11417 | 0.11417 | 0.11417 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026946 | 0.0026946 | 0.0026946 | 0.0 | 1.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.04 Other | | 0.02018 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4707 -3.515842 -3.515842 0.013308915 -0.0087571215 0.013849585 0.034834283 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4707 -3.515842 -3.515842 0.013308915 -0.0087571215 0.013849585 0.034834283 -3.515842 0 4720 -3.515842 -3.515842 -1.2207809e-05 -2.9903301e-05 -1.7955039e-05 1.1234912e-05 -3.515842 0 Loop time of 0.0566602 on 1 procs for 13 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584204109 -3.51584204109 -3.51584204109 Force two-norm initial, final = 3.46398e-06 1.44193e-07 Force max component initial, final = 2.563e-06 5.05253e-08 Final line search alpha, max atom move = 1 5.05253e-08 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052665 | 0.052665 | 0.052665 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Other | | 0.002902 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4720 -3.515842 -3.515842 0.0038805387 -0.0028136793 0.0040572442 0.010398051 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4720 -3.515842 -3.515842 0.0038805387 -0.0028136793 0.0040572442 0.010398051 -3.515842 0 4726 -3.515842 -3.515842 7.7458671e-06 1.4951465e-05 -3.1889363e-06 1.1475072e-05 -3.515842 0 Loop time of 0.028477 on 1 procs for 6 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584200132 -3.51584200132 -3.51584200132 Force two-norm initial, final = 1.09441e-06 1.46524e-07 Force max component initial, final = 7.65057e-07 4.72604e-08 Final line search alpha, max atom move = 0.5 2.36302e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013663 | 0.013663 | 0.013663 | 0.0 | 47.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Other | | 0.01413 | | | 49.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4726 -3.5158421 -3.5158421 -0.0053139424 0.0035034837 -0.0054165615 -0.01402875 -3.5158421 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4726 -3.5158421 -3.5158421 -0.0053139424 0.0035034837 -0.0054165615 -0.01402875 -3.5158421 0 4800 -3.5158421 -3.5158421 -1.9736205e-05 -5.237502e-05 1.3461807e-05 -2.0295403e-05 -3.5158421 0 4900 -3.5158421 -3.5158421 -7.337641e-07 5.2029401e-07 -1.2152591e-06 -1.5063273e-06 -3.5158421 0 4980 -3.5158421 -3.5158421 -1.4857884e-08 -2.2000123e-08 -2.5151055e-08 2.5775267e-09 -3.5158421 0 Loop time of 1.16199 on 1 procs for 254 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584209246 -3.51584209246 -3.51584209246 Force two-norm initial, final = 1.33858e-06 2.6642e-12 Force max component initial, final = 1.03219e-06 1.85054e-12 Final line search alpha, max atom move = 1 1.85054e-12 Iterations, force evaluations = 254 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 2.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.012608 | 0.012608 | 0.012608 | 0.0 | 1.08 Other | | 0.09676 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109314 ave 109314 max 109314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109314 Ave neighs/atom = 942.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 4980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4980 -3.515842 -3.515842 0.0038126419 -0.0025283348 0.0038927437 0.010073517 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 4980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4980 -3.515842 -3.515842 0.0038126419 -0.0025283348 0.0038927437 0.010073517 -3.515842 0 5000 -3.515842 -3.515842 0.00024704087 -0.00022831937 -0.00011005078 0.0010794927 -3.515842 0 5100 -3.515842 -3.515842 -9.1092095e-08 3.9370948e-07 4.4445362e-07 -1.1114394e-06 -3.515842 0 5157 -3.515842 -3.515842 1.1412234e-08 1.6733985e-08 1.4620896e-08 2.8818218e-09 -3.515842 0 Loop time of 0.830397 on 1 procs for 177 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.51584203053 -3.51584203053 -3.51584203053 Force two-norm initial, final = 9.63952e-07 1.67587e-12 Force max component initial, final = 7.41179e-07 1.23124e-12 Final line search alpha, max atom move = 1 1.23124e-12 Iterations, force evaluations = 177 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68449 | 0.68449 | 0.68449 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Other | | 0.1289 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5157 -3.515842 -3.515842 0.0015090572 -0.00096021439 0.0015206343 0.0039667516 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5157 -3.515842 -3.515842 0.0015090572 -0.00096021439 0.0015206343 0.0039667516 -3.515842 0 5200 -3.515842 -3.515842 3.4277672e-06 9.060211e-06 7.1030695e-06 -5.879979e-06 -3.515842 0 5233 -3.515842 -3.515842 1.4073422e-07 3.1176871e-06 1.1044676e-06 -3.799952e-06 -3.515842 0 Loop time of 0.352631 on 1 procs for 76 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584200132 -3.51584200132 -3.51584200132 Force two-norm initial, final = 3.74754e-07 4.97837e-10 Force max component initial, final = 2.91862e-07 2.79589e-10 Final line search alpha, max atom move = 0.5 1.39794e-10 Iterations, force evaluations = 76 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26616 | 0.26616 | 0.26616 | 0.0 | 75.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 8.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Other | | 0.05573 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5233 -3.515842 -3.515842 -0.00079442329 0.00061096144 -0.00085041662 -0.0021438147 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5233 -3.515842 -3.515842 -0.00079442329 0.00061096144 -0.00085041662 -0.0021438147 -3.515842 0 5239 -3.515842 -3.515842 4.1742718e-08 -2.0944466e-06 3.0924754e-06 -8.7280072e-07 -3.515842 0 Loop time of 0.026603 on 1 procs for 6 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584200484 -3.51584200484 -3.51584200484 Force two-norm initial, final = 2.5388e-07 3.27606e-08 Force max component initial, final = 1.57735e-07 9.99311e-09 Final line search alpha, max atom move = 0.5 4.99655e-09 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024322 | 0.024322 | 0.024322 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.03 Other | | 0.001656 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5239 -3.515842 -3.515842 0.0006852754 -0.00050202621 0.00072537114 0.0018324813 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5239 -3.515842 -3.515842 0.0006852754 -0.00050202621 0.00072537114 0.0018324813 -3.515842 0 5251 -3.515842 -3.515842 2.4224683e-08 5.0732887e-06 -1.0594967e-05 5.5943528e-06 -3.515842 0 Loop time of 0.044234 on 1 procs for 12 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584199899 -3.51584199899 -3.51584199899 Force two-norm initial, final = 1.99785e-07 2.51639e-09 Force max component initial, final = 1.34828e-07 7.79545e-10 Final line search alpha, max atom move = 0.5 3.89773e-10 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039779 | 0.039779 | 0.039779 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.04 Other | | 0.003338 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5251 -3.515842 -3.515842 0.00010935552 -0.00010283962 0.00011864836 0.00031225781 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5251 -3.515842 -3.515842 0.00010935552 -0.00010283962 0.00011864836 0.00031225781 -3.515842 0 5276 -3.515842 -3.515842 -6.4364697e-08 -1.0796645e-06 -7.660788e-07 1.6526492e-06 -3.515842 0 Loop time of 0.11161 on 1 procs for 25 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584200132 -3.51584200132 -3.51584200132 Force two-norm initial, final = 6.41881e-08 4.9112e-10 Force max component initial, final = 2.4598e-08 1.44437e-10 Final line search alpha, max atom move = 0.5 7.22185e-11 Iterations, force evaluations = 25 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086147 | 0.086147 | 0.086147 | 0.0 | 77.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 16.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Other | | 0.007385 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5276 -3.515842 -3.515842 1.7257832e-05 3.8744199e-06 8.7416561e-06 3.9157419e-05 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5276 -3.515842 -3.515842 1.7257832e-05 3.8744199e-06 8.7416561e-06 3.9157419e-05 -3.515842 0 5287 -3.515842 -3.515842 1.6418762e-08 1.3948407e-06 1.1314543e-06 -2.4770387e-06 -3.515842 0 Loop time of 0.047734 on 1 procs for 11 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584199913 -3.51584199913 -3.51584199913 Force two-norm initial, final = 2.41783e-08 1.30107e-09 Force max component initial, final = 8.75257e-09 4.37858e-10 Final line search alpha, max atom move = 0.5 2.18929e-10 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043589 | 0.043589 | 0.043589 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Other | | 0.00308 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up Verlet run ... Unit style : metal Current step : 5287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.927 | 3.927 | 3.927 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5287 -3.515842 -3.515842 -0.00012663699 0.00010435357 -0.00013761957 -0.00034664498 -3.515842 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: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:937) Setting up cg style minimization ... Unit style : metal Current step : 5287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5287 -3.515842 -3.515842 -0.00012663699 0.00010435357 -0.00013761957 -0.00034664498 -3.515842 0 5293 -3.515842 -3.515842 2.1087601e-08 -5.1283115e-07 7.4819639e-07 -1.7210243e-07 -3.515842 0 Loop time of 0.029804 on 1 procs for 6 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.51584199899 -3.51584199899 -3.51584199899 Force two-norm initial, final = 4.67308e-08 6.4473e-09 Force max component initial, final = 2.55051e-08 1.84456e-09 Final line search alpha, max atom move = 0.5 9.22281e-10 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027491 | 0.027491 | 0.027491 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.03 Other | | 0.001727 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109330 ave 109330 max 109330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109330 Ave neighs/atom = 942.5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 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 ***********************************************************